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z)9+$?%<0ASi#`8gma0s@*zymvp`-U@hMDv@^Dh>E`R^C`_cQtTKKXxrc7E@9DyLw$ VyJF&|`*Lno@6Y^a`n!H#{x1uLxw`-W literal 0 HcmV?d00001 diff --git a/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s.dot b/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s.dot new file mode 100755 index 0000000..fc5dfaf --- /dev/null +++ b/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s.dot @@ -0,0 +1,89 @@ +digraph G { +label="Flux diagram at 2.0 s, ROP range: [3.94e-20, 2.08e-05] mol/cm³/s)"; +"2BF(1)" [fillcolor="#DCE5F4", fontsize=8, penwidth=4.0, style=filled, xlabel="1.79e-02"]; +"C5H5O(25)" [fontsize=8, penwidth=2.612174003285728, xlabel="6.59e-08"]; +"NC3H7(24)" [fontsize=8, penwidth=2.188045771722405, xlabel="1.44e-09"]; +"2BF(1)" -> "C5H5O(25)" [arrowhead=vee, fontsize=8, label="1.0\n- NC3H7(24)", penwidth=4.0]; +"2BF(1)" -> "NC3H7(24)" [arrowhead=vee, fontsize=8, label="1.0\n- C5H5O(25)", penwidth=4.0]; +"NC3H7O2(27)" [fontsize=8, penwidth=2.315484363086707, xlabel="4.54e-09"]; +"NC3H7(24)" -> "NC3H7O2(27)" [arrowhead=vee, fontsize=8, label="0.7\n+ O2(16)", penwidth=3.9531118597733945]; +"C2H4(30)" [fontsize=8, penwidth=2.4850666138707735, xlabel="2.09e-08"]; +"CH3(29)" [fontsize=8, penwidth=2.401348802017171, xlabel="9.85e-09"]; +"NC3H7(24)" -> "C2H4(30)" [arrowhead=vee, fontsize=8, label="0.3\n- CH3(29)", penwidth=3.86596075946327]; +"NC3H7(24)" -> "CH3(29)" [arrowhead=vee, fontsize=8, label="0.3\n- C2H4(30)", penwidth=3.86596075946327]; +"CH3O2(42)" [fontsize=8, penwidth=2.392472901616007, xlabel="9.09e-09"]; +"CH3(29)" -> "CH3O2(42)" [arrowhead=vee, fontsize=8, label="0.1\n+ O2(16)", penwidth=3.7785081320393186]; +"2BF_radical_3(8)" [fontsize=8, penwidth=2.036769852662828, xlabel="3.68e-10"]; +"CH4(72)" [fontsize=8, penwidth=2.1435799395523945, xlabel="9.63e-10"]; +"CH3(29)" -> "2BF_radical_3(8)" [arrowhead=vee, fontsize=8, label="5.3e-03\n+ 2BF(1)\n- CH4(72)", penwidth=3.4116450697646012]; +"CH3(29)" -> "CH4(72)" [arrowhead=vee, fontsize=8, label="5.3e-03\n+ 2BF(1)\n- 2BF_radical_3(8)", penwidth=3.4116450697646012]; +"H2O(75)" [fontsize=8, penwidth=2.090287591196239, xlabel="5.96e-10"]; +"CH4(72)" -> "CH3(29)" [arrowhead=vee, fontsize=8, label="4.2e-11\n+ OH_rad(18)\n- H2O(75)", penwidth=1.3219434735452613]; +"CH4(72)" -> "H2O(75)" [arrowhead=vee, fontsize=8, label="4.2e-11\n+ OH_rad(18)\n- CH3(29)", penwidth=1.3219434735452613]; +"C2H5(35)" [fontsize=8, penwidth=1.8514000200063356, xlabel="6.91e-11"]; +"C6H6O(65)" [fontsize=8, penwidth=2.0824718125393273, xlabel="5.55e-10"]; +"2BF_radical_3(8)" -> "C2H5(35)" [arrowhead=vee, fontsize=8, label="7.1e-03\n- C6H6O(65)", penwidth=3.4452085029301682]; +"2BF_radical_3(8)" -> "C6H6O(65)" [arrowhead=vee, fontsize=8, label="7.1e-03\n- C2H5(35)", penwidth=3.4452085029301682]; +"C8H10O(84)" [fontsize=8, penwidth=2.027507188097893, xlabel="3.38e-10"]; +"hydroperoxyl(17)" [fontsize=8, penwidth=2.556360482655869, xlabel="3.98e-08"]; +"2BF_radical_3(8)" -> "C8H10O(84)" [arrowhead=vee, fontsize=8, label="4.1e-03\n+ O2(16)\n- hydroperoxyl(17)", penwidth=3.3833583478961424]; +"2BF_radical_3(8)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=8, label="4.1e-03\n+ O2(16)\n- C8H10O(84)", penwidth=3.3833583478961424]; +"H2O2(124)" [fontsize=8, penwidth=1.9872940288030387, xlabel="2.35e-10"]; +"hydroperoxyl(17)" -> "2BF_radical_3(8)" [arrowhead=vee, fontsize=8, label="3.4e-03\n+ 2BF(1)\n- H2O2(124)", penwidth=3.3638947492663833]; +"hydroperoxyl(17)" -> "H2O2(124)" [arrowhead=vee, fontsize=8, label="3.4e-03\n+ 2BF(1)\n- 2BF_radical_3(8)", penwidth=3.3638947492663833]; +"C8H10O(94)" [fontsize=8, penwidth=1.801785192332098, xlabel="4.42e-11"]; +"C8H10O(84)" -> "C8H10O(94)" [arrowhead=vee, fontsize=8, label="1.0e-07", penwidth=2.195096798414099]; +"C6H6O(1513)" [fontsize=8, penwidth=0.6750911447314258, xlabel="1.71e-15"]; +"C6H6O(65)" -> "C6H6O(1513)" [arrowhead=vee, fontsize=8, label="1.3e-05", penwidth=2.7411355148848533]; +"C2H5(35)" -> "C2H4(30)" [arrowhead=vee, fontsize=8, label="7.4e-03\n+ O2(16)\n- hydroperoxyl(17)", penwidth=3.449363013738345]; +"C2H5(35)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=8, label="7.4e-03\n+ O2(16)\n- C2H4(30)", penwidth=3.449363013738345]; +"C2H5O2(78)" [fontsize=8, penwidth=1.8624871929700146, xlabel="7.64e-11"]; +"C2H5(35)" -> "C2H5O2(78)" [arrowhead=vee, fontsize=8, label="1.4e-03\n+ O2(16)", penwidth=3.2645507829701628]; +"C2H5O2(78)" -> "C2H4(30)" [arrowhead=vee, fontsize=8, label="2.5e-04\n- hydroperoxyl(17)", penwidth=3.0694974726307223]; +"C2H5O2(78)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=8, label="2.5e-04\n- C2H4(30)", penwidth=3.0694974726307223]; +"CH2O(97)" [fontsize=8, penwidth=2.1080928371049925, xlabel="7.00e-10"]; +"CH3CHO(119)" [fontsize=8, penwidth=1.5768731519797812, xlabel="5.81e-12"]; +"CH3O2(42)" -> "CH2O(97)" [arrowhead=vee, fontsize=8, label="1.9e-15\n+ C2H3(92)\n- CH3CHO(119)", penwidth=0.2]; +"CH3O2(42)" -> "CH3CHO(119)" [arrowhead=vee, fontsize=8, label="1.9e-15\n+ C2H3(92)\n- CH2O(97)", penwidth=0.2]; +"CH2CHO(115)" [fontsize=8, penwidth=1.5736927099632012, xlabel="5.65e-12"]; +"H_rad(19)" [fontsize=8, penwidth=1.7295321149786738, xlabel="2.30e-11"]; +"C2H4(30)" -> "CH2CHO(115)" [arrowhead=vee, fontsize=8, label="1.0e-09\n+ O(73)\n- H_rad(19)", penwidth=1.6795506821455728]; +"C2H4(30)" -> "H_rad(19)" [arrowhead=vee, fontsize=8, label="1.0e-09\n+ O(73)\n- CH2CHO(115)", penwidth=1.6795506821455728]; +"C2H3(92)" [fontsize=8, penwidth=1.000517889814375, xlabel="3.22e-14"]; +"C2H4(30)" -> "C2H3(92)" [arrowhead=vee, fontsize=8, label="9.9e-10\n+ OH_rad(18)\n- H2O(75)", penwidth=1.6759920533736867]; +"C2H4(30)" -> "H2O(75)" [arrowhead=vee, fontsize=8, label="9.9e-10\n+ OH_rad(18)\n- C2H3(92)", penwidth=1.6759920533736867]; +"HCO(149)" [fontsize=8, penwidth=0.8280579445302036, xlabel="6.79e-15"]; +"C2H4(30)" -> "CH3(29)" [arrowhead=vee, fontsize=8, label="4.6e-10\n+ O(73)\n- HCO(149)", penwidth=1.5894377866407674]; +"C2H4(30)" -> "HCO(149)" [arrowhead=vee, fontsize=8, label="4.6e-10\n+ O(73)\n- CH3(29)", penwidth=1.5894377866407674]; +"C2H4O1-2(210)" [fontsize=8, penwidth=1.5734867102761336, xlabel="5.64e-12"]; +"OH_rad(18)" [fontsize=8, penwidth=1.5914581795871836, xlabel="6.63e-12"]; +"C2H4(30)" -> "C2H4O1-2(210)" [arrowhead=vee, fontsize=8, label="2.7e-10\n+ hydroperoxyl(17)\n- OH_rad(18)", penwidth=1.5291712566106568]; +"C2H4(30)" -> "OH_rad(18)" [arrowhead=vee, fontsize=8, label="2.7e-10\n+ hydroperoxyl(17)\n- C2H4O1-2(210)", penwidth=1.5291712566106568]; +"C2H4(30)" -> "C2H3(92)" [arrowhead=vee, fontsize=8, label="2.0e-10\n+ CH3(29)\n- CH4(72)", penwidth=1.4942009953620132]; +"C2H4(30)" -> "CH4(72)" [arrowhead=vee, fontsize=8, label="2.0e-10\n+ CH3(29)\n- C2H3(92)", penwidth=1.4942009953620132]; +"C3H6(33)" [fontsize=8, penwidth=2.555738729087293, xlabel="3.96e-08"]; +"NC3H7O2(27)" -> "C3H6(33)" [arrowhead=vee, fontsize=8, label="0.6\n- hydroperoxyl(17)", penwidth=3.939224199258321]; +"NC3H7O2(27)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=8, label="0.6\n- C3H6(33)", penwidth=3.939224199258321]; +"C3H5-A(151)" [fontsize=8, penwidth=1.0881273166628027, xlabel="7.09e-14"]; +"C3H6(33)" -> "C3H5-A(151)" [arrowhead=vee, fontsize=8, label="3.0e-07\n+ O2(16)\n- hydroperoxyl(17)", penwidth=2.3147644387955335]; +"C3H6(33)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=8, label="3.0e-07\n+ O2(16)\n- C3H5-A(151)", penwidth=2.3147644387955335]; +"C3H6(33)" -> "C2H4(30)" [arrowhead=vee, fontsize=8, label="2.7e-08\n+ H_rad(19)\n- CH3(29)", penwidth=2.0464706596372055]; +"C3H6(33)" -> "CH3(29)" [arrowhead=vee, fontsize=8, label="2.7e-08\n+ H_rad(19)\n- C2H4(30)", penwidth=2.0464706596372055]; +"C5H5O3(28)" [fontsize=8, penwidth=1.7073248967845482, xlabel="1.89e-11"]; +"C5H5O(25)" -> "C5H5O3(28)" [arrowhead=vee, fontsize=8, label="4.0e-04\n+ O2(16)", penwidth=3.12170970095839]; +"C4H3O2(83)" [fontsize=8, penwidth=1.8299002323373423, xlabel="5.69e-11"]; +"C5H5O(25)" -> "C4H3O2(83)" [arrowhead=vee, fontsize=8, label="2.6e-04\n+ O2(16)\n- CH2O(97)", penwidth=3.074598296079152]; +"C5H5O(25)" -> "CH2O(97)" [arrowhead=vee, fontsize=8, label="2.6e-04\n+ O2(16)\n- C4H3O2(83)", penwidth=3.074598296079152]; +"C5H5O3(41)" [fontsize=8, penwidth=0.9802057204380754, xlabel="2.68e-14"]; +"C5H5O(25)" -> "C5H5O3(41)" [arrowhead=vee, fontsize=8, label="2.2e-04\n+ O2(16)", penwidth=3.057274015018226]; +"C6H8O(125)" [fontsize=8, penwidth=1.5214776119856948, xlabel="3.53e-12"]; +"C5H5O(25)" -> "C6H8O(125)" [arrowhead=vee, fontsize=8, label="5.3e-05\n+ CH3(29)", penwidth=2.896574174876073]; +"C6H8O(134)" [fontsize=8, penwidth=1.515827799335507, xlabel="3.35e-12"]; +"C5H5O(25)" -> "C6H8O(134)" [arrowhead=vee, fontsize=8, label="4.3e-05\n+ CH3(29)", penwidth=2.8732545753104417]; +"C5H5O2(1688)" [fontsize=8, penwidth=0.19999999999999973, xlabel="2.36e-17"]; +"C5H5O(25)" -> "C5H5O2(1688)" [arrowhead=vee, 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zh{HawVt8Z|iN;wrDS9!sOSCAd?DmQGCy0h{h-lsVB0H93EFJt`X`@3|1%=O#X#en? zp<&YDPnLhyIAq%iUd!(*IJl}6-IC%i#w5CTANGhoP+6P$;K(SenIC_&>p_?KK5hQz z{S|$WY>h{lT{s{I{9q+sx(7E>&r3TH`}i}xf7s?-HKn-rQ5HvwN$blmgk0&Ox9>v0 z#2`{Qn6&YE9+A&_vu(QJo}bpD@5-^y?!j7Oz3f$=DBcGi7mpw9NB{YHpcoS{Vsl`v zahs2!p!%`d?*ExO$g+hlP|1-W737aPS3(Y2gnM_8WlQGSC2ha&9|1?Z zeQZH0jz}|K*vs{h~kryz!@_Q%)UidujjXixsxL(EkYQ{kyOI{nP*QtNzUwUsc%t(Y*KH ze5t~SY0p1$yZxK5z5eCL(DdJYslxyNaa*6v|I^cbH+80d&#bFUUoDpZR(r<0AHu%> H@!$U+qpor6 literal 0 HcmV?d00001 diff --git a/FluxDiagrams/FD_JSR_T3/FD.ipynb b/FluxDiagrams/FD_JSR_T3/FD.ipynb new file mode 100755 index 0000000..24e9875 --- /dev/null +++ b/FluxDiagrams/FD_JSR_T3/FD.ipynb @@ -0,0 +1,163 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import sys\n", + "from IPython.display import display\n", + "from PIL import Image\n", + "import t3.utils.flux as flux\n", + "import yaml\n", + "from FD_funcs import generate_pdf_files, Iterate_pdf_2_png,add_images_to_nodes" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Edit the following: name of this script and FD folder name, observables list in yaml format" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "notebook_directory = os.path.abspath(os.path.dirname(os.path.dirname(\"FD.ipynb\")))\n", + "folder_path = os.path.join('2BF_xmr_2036_flux_diagrams')\n", + "observables = ['2BF(1)']" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Folders paths for this script usage convention" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "model_path = os.path.join(notebook_directory, 'models', 'output.yaml')\n", + "dict_path = os.path.join(notebook_directory, 'models', 'species_dictionary.txt')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Create images of molecular structure which occur in yaml file" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dict_species = generate_pdf_files(dict_path)\n", + "Iterate_pdf_2_png(dict_species, notebook_directory)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Simulate a FD of JSR" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "\n", + "flux.generate_flux(model_path=model_path,\n", + " folder_path=folder_path,\n", + " observables=observables,\n", + " times=[2.0],\n", + " composition = {'2BF(1)': 1, 'O2(16)': 11.5, 'N2': 43.24},\n", + " T=900,\n", + " P=1, #bar\n", + " V = 103, #cm^3\n", + " reactor_type='JSR',\n", + " explore_tol=0.90,\n", + " dead_end_tol=0.10,\n", + " generate_separate_diagrams_per_observable=True,\n", + " display_flux_ratio=True,\n", + " display_concentrations=True,\n", + " display_r_n_p=True,\n", + " )" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Add images of molecular structures inside nodes of FDs graphs" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "imgs_path = os.path.join(notebook_directory,'models', 'images')\n", + "for observable in observables:\n", + " dot_path = os.path.join (notebook_directory,folder_path,'flux_diagrams', observable, 'flux_diagram_2.0_s.dot')\n", + " add_images_to_nodes(dict_species, dot_path, imgs_path)\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Show the modified FDs" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "for observable in observables:\n", + " img = Image.open(os.path.join(folder_path, 'flux_diagrams', observable, 'flux_diagram_2.0_s_modified.png'))\n", + " print(observable)\n", + " display(img)\n", + " print('\\n\\n')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.12" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/FluxDiagrams/FD_JSR_T3/FD_funcs.py b/FluxDiagrams/FD_JSR_T3/FD_funcs.py new file mode 100755 index 0000000..deac00c --- /dev/null +++ b/FluxDiagrams/FD_JSR_T3/FD_funcs.py @@ -0,0 +1,135 @@ +import os +import yaml +import shutil +from pdf2image import convert_from_path +from rmgpy.chemkin import load_species_dictionary +from rmgpy.molecule.draw import MoleculeDrawer +import pydot + +def generate_pdf_files(dict_path): + """ + Create file inside 'models' folder, named 'output_imgs.yaml', in which the keys are cantera species' labels and smiles labels are the values. + Create a folder of images of all species in pdf format (high resolution) + The names of the images follows: {smiles}.pdf + Return specie_dict + """ + dir_models_path = os.path.dirname(dict_path) + print("models_dir_name: ",dir_models_path) + species_dict = load_species_dictionary(dict_path) + dict_label_smiles={species.label: species.molecule[0].to_smiles() for species in species_dict.values()} + + #create a yaml file of species_dict ({ct_label:smiles_label}) + path_output_yml=os.path.join(dir_models_path, "output_imgs.yml") + yaml_str = yaml.dump(data=dict_label_smiles) + with open(path_output_yml, 'w') as f: + f.write(yaml_str) + + #create a folder for species images + images_path = os.path.join(dir_models_path, 'images') + if os.path.exists(images_path): + #if folder exists, remove its content and create a new folder + #this is to avoid previous unrelated files + shutil.rmtree(images_path, ignore_errors=True) + + os.mkdir(images_path) + + #Create pdf files for each specie + for specie in species_dict.values(): + smiles = specie.molecule[0].to_smiles() + #Elements in cantera yaml are represented as symbols, BUT in smiles they should be put in squared parenthesis + if smiles == "[Ne]": + MoleculeDrawer().draw(specie.molecule[0], file_format='pdf', target=os.path.join(images_path, 'Ne.pdf')) + elif smiles == '[Ar]': + MoleculeDrawer().draw(specie.molecule[0], file_format='pdf', target=os.path.join(images_path, 'Ar.pdf')) + elif smiles == '[He]': + MoleculeDrawer().draw(specie.molecule[0], file_format='pdf', target=os.path.join(images_path, 'He.pdf')) + else: + MoleculeDrawer().draw(specie.molecule[0], file_format='pdf', target=os.path.join(images_path, f'{smiles}.pdf')) + + return dict_label_smiles + +def convert_pdf_2_png(smiles, pdf_path): + """ + Cairo2D in RMG supports PDF (higher resolution than svg/png) + BUT, Graphiz DOT (.dot file) doesnt support PDF + SO, converting PDF image to png image results in better resolution than using originally png + """ + pdf = convert_from_path(pdf_path, 300) + pdf[0].save(f"{smiles}.png") + + +def Iterate_pdf_2_png(dict_species, notebook_directory): + """ + Go over pdf files in 'images' folder, and converts pdf to png image + """ + imgs_path = os.path.join(notebook_directory,'models', 'images') + #changes current directory location to 'images' folder + os.chdir(imgs_path) + for smiles in dict_species.values(): + #special cases for elements + if smiles in ["[Ne]", "[He]", "[Ar]"]: + smiles_label = smiles[1:3] #cut out the squared parenthesis + convert_pdf_2_png( + smiles_label, + os.path.join(imgs_path, f"{smiles_label}.pdf"), + ) + else: + convert_pdf_2_png( + smiles, + os.path.join(imgs_path, f"{smiles}.pdf"), + ) + #changes current directory location back to main folder + os.chdir(notebook_directory) + +def add_images_to_nodes(dict_species, dot_file_path, image_folder_path): + """Go over the dot files in FD and recreate modified dot files with + images of the molecular structures inside the nodes""" + # Read the original .dot file + with open(dot_file_path, 'r') as f: + dot_content = f.read() + + # Create a PyDot graph from the .dot content + graph = pydot.graph_from_dot_data(dot_content)[0] + + # Get the current attributes of the graph + graph_attributes = graph.get_attributes() + # Change the font size (it's the title of the graph in the bottom) + #graph_attributes['fontsize'] = '30' # Set the desired font size + # Update the attributes + graph.set('fontsize', "30") + + # Iterate over all edges and change the fontsize + for edge in graph.get_edges(): + edge.set('fontsize', "28") + + # Iterate over nodes and add images + for node in graph.get_nodes(): + # Assume node names are enclosed in double quotes + node_name = node.get_name().strip('"') + if node_name != r'\n': + # Check if the node has xlabel attribute + if 'xlabel' in node.get_attributes(): + # Get the current attributes + attributes = node.get_attributes() + # Increase the font size (modify other attributes as needed) + #attributes['fontsize'] = '26' # Set the desired font size + # Update the attributes + node.set('fontsize', "26") + + if node_name in ["[Ne]", "[He]", "[Ar]"]: + node_name = node[1:3] #cut out the squared parenthesis + else: + smiles = dict_species[node_name] + + image_path = os.path.join(image_folder_path, f"{smiles}.png") + # Add the image to the node + if os.path.exists(image_path): + node.set_image(image_path) + node.set_label('') + + # Save the new .dot file + modified_dot_path = os.path.join(os.path.dirname(dot_file_path),'flux_diagram_2.0_s_modified.dot') + graph.write(modified_dot_path, format='raw', prog='dot') + modified_png_path = os.path.join(os.path.dirname(dot_file_path),'flux_diagram_2.0_s_modified.png') + graph.write_png(modified_png_path) + diff --git a/FluxDiagrams/FD_JSR_T3/README.md b/FluxDiagrams/FD_JSR_T3/README.md new file mode 100755 index 0000000..d17f7e5 --- /dev/null +++ b/FluxDiagrams/FD_JSR_T3/README.md @@ -0,0 +1,6 @@ +# FD JSR from T3 utils + +In t3 env, install the package `pdf2image` by `conda install pdf2image`. +Copy and paste your chemkin output file from RMG (`output.yaml`) and the `species_dictionary.txt` in `models` folder. +Edit your project name and JSR parameters in `FD.ipynb` file and run it in t3_env. +This script create a FD with molecular structure images inside the graph nodes. diff --git a/FluxDiagrams/FD_JSR_T3/models/images/C#CC=C.pdf b/FluxDiagrams/FD_JSR_T3/models/images/C#CC=C.pdf new file mode 100755 index 0000000000000000000000000000000000000000..0d0077dac0a8a297c2805100b4ed18556af89b32 GIT binary patch literal 1073 zcmZWoK}Zx)7)B+mp)N%fRPYmS?xyX$nRRDpm(9{$T}-oO^pasP&OCQVwwZ0_ZLNaT zAv%}_bqg#@Fz8SiW(T39Lxfax3M9M~Sy%{N%0nG`Z`NHGeGK#Feeb>h|G)41$CHe= z9uxdQ&NI9EtMlUll8MwsE{;7NlAm>&6+4vKihmRJ>AOAO?s=E0lXv2~(a7_j zhT4gvQUY zOP(aU2-N|iQ3lY#tB5Xuk2Qe+yr$AORflfSH+|OQh^08dcMoPU@JTg=!2^ODH>uj# zB=l-g^wU^3)MhIW=O~0g68%UJ<)8$j;1@$-Q4pcmy&1DiLa#c&JS-TNu&rFStiVD( 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ztyZ+QA}WeoESUGYj*P%=_ZX3xiKZqIBM`)1jE|$J$n!gznu_LT@tMKk^kQNHMMdcE z2LOu&EiDorPlD2m$w}Dl=<5Rjvl$KtcJG!V9Bf`pO~GzQPY(dZ$HU=}I3XBRUd+tk z&>_z%d|VtH4y2{Y)R*?a6KG~ 2BF_radical_3(8) # Reaction 1 + rate-constant: {A: 5.68355e-13, b: 7.079, Ea: 18.645} + note: |- + Reaction index: Chemkin #1; RMG #1 + Library reaction: 2BF_kinetics + Flux pairs: 2BF_radical_1(4), 2BF_radical_3(8); +- equation: C8H11O(10) <=> 2BF_radical_1(4) # Reaction 2 + rate-constant: {A: 1.70942e+05, b: 1.743, Ea: 2.469} + note: |- + Reaction index: Chemkin #2; RMG #2 + Library reaction: 2BF_kinetics + Flux pairs: C8H11O(10), 2BF_radical_1(4); +- equation: O2(16) + H_rad(19) + H_rad(19) <=> OH_rad(18) + OH_rad(18) # Reaction 3 + rate-constant: {A: 4.0e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #3; RMG #3 + Library reaction: primaryH2O2 + Flux pairs: O2(16), OH_rad(18); H_rad(19), OH_rad(18); H_rad(19), OH_rad(18); +- equation: O2(16) + H_rad(19) (+M) <=> hydroperoxyl(17) (+M) # Reaction 4 + type: falloff + low-P-rate-constant: {A: 1.225e+19, b: -1.2, Ea: 0.0} + high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.0, T3: 1750.0, T1: 1.0e-10, T2: 1.0e+30} + efficiencies: {H2O(75): 16.6, CO2(114): 3.61, H2(54): 1.5} + note: |- + Reaction index: Chemkin #4; RMG #4 + Library reaction: primaryH2O2 + Flux pairs: O2(16), hydroperoxyl(17); H_rad(19), hydroperoxyl(17); +- equation: H_rad(19) + hydroperoxyl(17) <=> OH_rad(18) + OH_rad(18) # Reaction 5 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 0.295} + note: |- + Reaction index: Chemkin #5; RMG #5 + Library reaction: primaryH2O2 + Flux pairs: hydroperoxyl(17), OH_rad(18); H_rad(19), OH_rad(18); +- equation: 2BF_radical_2(6) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 6 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #6; RMG #6 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_2(6) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 7 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #7; RMG #7 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 8 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #8; RMG #8 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 9 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #9; RMG #9 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_1(4) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 10 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #10; RMG #10 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 11 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #11; RMG #11 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 12 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #12; RMG #12 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_3(8) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 13 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #13; RMG #13 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 14 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #14; RMG #14 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 15 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #15; RMG #15 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: 2BF_radical_0(2) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 16 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #16; RMG #16 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 17 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #17; RMG #17 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 18 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #18; RMG #18 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(10) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 19 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #19; RMG #19 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 20 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #20; RMG #20 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 21 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #21; RMG #21 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(12) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 22 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #22; RMG #22 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 23 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #23; RMG #23 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + PB8(20) <=> 2BF(1) + 2BF(1) # Reaction 24 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #24; RMG #24 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C8H11O(14) + PB9(21) <=> 2BF(1) + 2BF(1) # Reaction 25 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #25; RMG #25 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + PB10(22) <=> 2BF(1) + 2BF(1) # Reaction 26 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #26; RMG #26 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> O2(16) + 2BF(1) # Reaction 27 + rate-constant: {A: 0.0275906, b: 3.802, Ea: 6.324} + note: |- + Reaction index: Chemkin #27; RMG #27 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_2(6), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> O2(16) + 2BF(1) # Reaction 28 + rate-constant: {A: 0.0275906, b: 3.802, Ea: 6.324} + note: |- + Reaction index: Chemkin #28; RMG #28 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_1(4), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;C_rad/H/NonDeC] for rate rule [Orad_O_H;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF_radical_3(8) <=> O2(16) + 2BF(1) # Reaction 29 + rate-constant: {A: 0.0568954, b: 4.126, Ea: 21.217} + note: |- + Reaction index: Chemkin #29; RMG #29 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_3(8), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;C_rad/H/CdCs] for rate rule [Orad_O_H;C_rad/H/CdCs] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF_radical_0(2) <=> O2(16) + 2BF(1) # Reaction 30 + rate-constant: {A: 3.06232, b: 3.295, Ea: 9.354} + note: |- + Reaction index: Chemkin #30; RMG #30 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_0(2), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;C_rad/H2/Cs] for rate rule [Orad_O_H;C_rad/H2/Cs] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H11O(10) <=> O2(16) + 2BF(1) # Reaction 31 + rate-constant: {A: 0.0254727, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #31; RMG #31 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H11O(12) <=> O2(16) + 2BF(1) # Reaction 32 + rate-constant: {A: 0.0254727, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #32; RMG #32 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [Orad_O_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H11O(14) <=> O2(16) + 2BF(1) # Reaction 33 + rate-constant: {A: 0.0541243, b: 4.061, Ea: 4.314} + note: |- + Reaction index: Chemkin #33; RMG #33 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); hydroperoxyl(17), O2(16); + Estimated using template [X_H;Cd_sec_rad] for rate rule [Orad_O_H;Cd_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 34 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.84, 0.3079, -0.07393, 2.31e-03] + - [30.47, 0.5375, -0.1188, -1.324e-03] + - [-0.2698, 0.3606, -0.05936, -0.01014] + - [-0.1763, 0.1772, -6.979e-03, -0.01332] + - [-0.07518, 0.04942, 0.01901, -9.732e-03] + - [-0.01885, -9.12e-03, 0.02073, -3.483e-03] + note: |- + Reaction index: Chemkin #34; RMG #34 + Library reaction: restart + Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_2(6); +- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 35 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.36, 0.2986, -0.07194, 2.196e-03] + - [30.03, 0.525, -0.1174, -8.244e-04] + - [-0.2584, 0.3573, -0.06083, -9.303e-03] + - [-0.1664, 0.1796, -9.262e-03, -0.01284] + - [-0.0727, 0.0532, 0.01748, -9.781e-03] + - [-0.01912, -6.564e-03, 0.02031, -3.814e-03] + note: |- + Reaction index: Chemkin #35; RMG #35 + Library reaction: restart + Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_1(4); +- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 36 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.57, 0.2082, -0.05364, 2.116e-03] + - [25.63, 0.3821, -0.09495, 2.155e-03] + - [-0.1903, 0.2931, -0.06403, -2.535e-03] + - [-0.1572, 0.1834, -0.02861, -6.562e-03] + - [-0.09178, 0.08755, -1.959e-03, -7.53e-03] + - [-0.03991, 0.02546, 0.01018, -5.416e-03] + note: |- + Reaction index: Chemkin #36; RMG #36 + Library reaction: restart + Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_3(8); +- equation: 2BF(1) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 37 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.75, 0.326, -0.07767, 2.523e-03] + - [30.97, 0.5601, -0.1205, -2.531e-03] + - [-0.2828, 0.3663, -0.05628, -0.01168] + - [-0.1786, 0.1727, -2.865e-03, -0.01405] + - [-0.07349, 0.0427, 0.0216, -9.527e-03] + - [-0.01583, -0.01363, 0.02135, -2.841e-03] + note: |- + Reaction index: Chemkin #37; RMG #37 + Library reaction: restart + Flux pairs: 2BF(1), H_rad(19); 2BF(1), 2BF_radical_0(2); +- equation: 2BF(1) <=> H_rad(19) + C8H11O(10) # Reaction 38 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.91, 1.075, -0.2368, -9.083e-03] + - [37.09, -0.03504, 0.03018, 8.232e-03] + - [-0.5453, 0.5125, -5.388e-03, -0.0429] + - [-0.1683, 0.1369, -0.01113, -4.877e-03] + - [-0.04301, -0.02233, 0.03694, -2.728e-04] + - [-2.737e-03, -0.03226, 0.02041, -6.351e-04] + note: |- + Reaction index: Chemkin #38; RMG #38 + Library reaction: restart + Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(10); +- equation: 2BF(1) <=> H_rad(19) + C8H11O(12) # Reaction 39 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.22, 1.065, -0.237, -8.289e-03] + - [37.21, -0.02675, 0.03155, 7.314e-03] + - [-0.5057, 0.5134, -7.833e-03, -0.04273] + - [-0.1579, 0.1354, -0.01044, -4.545e-03] + - [-0.04025, -0.02177, 0.03728, -7.184e-04] + - [-1.789e-03, -0.03192, 0.02017, -5.833e-04] + note: |- + Reaction index: Chemkin #39; RMG #39 + Library reaction: restart + Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(12); +- equation: 2BF(1) <=> H_rad(19) + C8H11O(14) # Reaction 40 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.22, 0.9986, -0.278, -0.02871] + - [37.24, 0.01838, 0.05901, 0.01999] + - [-0.4886, 0.5296, 1.804e-03, -0.03711] + - [-0.1554, 0.1379, -8.077e-03, -3.28e-03] + - [-0.04338, -0.02657, 0.03421, -2.363e-03] + - [-3.918e-03, -0.03531, 0.01778, -1.69e-03] + note: |- + Reaction index: Chemkin #40; RMG #40 + Library reaction: restart + Flux pairs: 2BF(1), H_rad(19); 2BF(1), C8H11O(14); +- equation: C8H12O(23) <=> 2BF(1) # Reaction 41 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.219, 2.48, -0.03922, 5.141e-04] + - [-1.778, 0.816, -0.05194, -1.935e-03] + - [-1.09, 0.4835, -2.141e-04, -5.642e-03] + - [-0.5926, 0.1641, 0.02993, -3.798e-03] + - [-0.2431, -0.01313, 0.02474, 1.17e-03] + - [-0.06164, -0.05227, 5.431e-03, 3.271e-03] + note: |- + Reaction index: Chemkin #41; RMG #41 + Library reaction: restart + Flux pairs: C8H12O(23), 2BF(1); +- equation: NC3H7(24) + C5H5O(25) <=> 2BF(1) # Reaction 42 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.45, 0.4006, -0.03273, -6.472e-05] + - [-1.251, 0.6996, -0.04805, -1.662e-03] + - [-0.9025, 0.4552, -0.01099, -3.887e-03] + - [-0.5407, 0.1977, 0.01665, -3.268e-03] + - [-0.2529, 0.02859, 0.02049, -1.139e-04] + - [-0.08358, -0.03236, 8.955e-03, 2.239e-03] + note: |- + Reaction index: Chemkin #42; RMG #42 + Library reaction: restart + Flux pairs: NC3H7(24), 2BF(1); C5H5O(25), 2BF(1); +- equation: 2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 43 + rate-constant: {A: 2.57375e-03, b: 4.29, Ea: 7.713} + note: |- + Reaction index: Chemkin #43; RMG #43 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_2(6), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_2(6) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 44 + rate-constant: {A: 1.706e-03, b: 4.34, Ea: 3.1} + note: |- + Reaction index: Chemkin #44; RMG #44 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_2(6), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 45 + rate-constant: {A: 2.16387e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #45; RMG #45 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 46 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.287} + note: |- + Reaction index: Chemkin #46; RMG #46 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 47 + rate-constant: {A: 8.83566e-03, b: 4.29, Ea: 9.287} + note: |- + Reaction index: Chemkin #47; RMG #47 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_2(6); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_2(6) + 2BF(1) # Reaction 48 + rate-constant: {A: 0.0106757, b: 4.302, Ea: 4.423} + note: |- + Reaction index: Chemkin #48; RMG #48 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_2(6); + Estimated using template [C/H2/NonDeC;Cd_sec_rad] for rate rule [C/H2/NonDeC;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_1(4) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 49 + rate-constant: {A: 1.706e-03, b: 4.34, Ea: 3.1} + note: |- + Reaction index: Chemkin #49; RMG #49 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_1(4), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 50 + rate-constant: {A: 1.806e-03, b: 4.34, Ea: 3.5} + note: |- + Reaction index: Chemkin #50; RMG #50 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_3(8); + Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_3(8) + 2BF(1) <=> C8H11O(10) + 2BF(1) # Reaction 51 + rate-constant: {A: 0.0177, b: 4.34, Ea: 36.657} + note: |- + Reaction index: Chemkin #51; RMG #51 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_3(8), C8H11O(10); + From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs + Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] + Euclidian distance = 0 + family: H_Abstraction +- equation: 2BF_radical_3(8) + 2BF(1) <=> C8H11O(12) + 2BF(1) # Reaction 52 + rate-constant: {A: 0.0177, b: 4.34, Ea: 36.529} + note: |- + Reaction index: Chemkin #52; RMG #52 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_3(8), C8H11O(12); + From training reaction 1652 used for Cd/H/Cd;C_rad/H/CdCs + Exact match found for rate rule [Cd/H/Cd;C_rad/H/CdCs] + Euclidian distance = 0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_3(8) + 2BF(1) # Reaction 53 + rate-constant: {A: 6.90841e-03, b: 4.34, Ea: -0.244} + note: |- + Reaction index: Chemkin #53; RMG #53 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_3(8); + Estimated using template [C/H2/CdCs;Cd_sec_rad] for rate rule [C/H2/CdCs;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O2(16) + PB8(20) <=> hydroperoxyl(17) + 2BF(1) # Reaction 54 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.063} + note: |- + Reaction index: Chemkin #54; RMG #54 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + PB9(21) <=> hydroperoxyl(17) + 2BF(1) # Reaction 55 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #55; RMG #55 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + PB10(22) <=> hydroperoxyl(17) + 2BF(1) # Reaction 56 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #56; RMG #56 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_0(2) <=> 2BF_radical_1(4) # Reaction 57 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.299, 1.889, -0.4031, 0.01424] + - [10.18, 0.944, 0.1113, -0.05474] + - [-0.5451, 0.3831, 0.01868, 9.824e-03] + - [-0.374, 0.2195, 0.01334, -6.657e-03] + - [-0.2284, 0.0982, 0.03159, -8.647e-03] + - [-0.1041, 0.01489, 0.0241, -1.375e-03] + note: |- + Reaction index: Chemkin #57; RMG #57 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF_radical_1(4); +- equation: 2BF_radical_0(2) <=> 2BF_radical_2(6) # Reaction 58 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.913, 0.7902, -0.1252, -0.01709] + - [9.614, 1.042, -0.02751, 0.04717] + - [-0.4127, 0.5564, -0.09718, -6.434e-03] + - [-0.4516, 0.2872, -0.0381, 4.037e-03] + - [-0.2502, 0.1461, 7.645e-03, -0.01204] + - [-0.09194, 0.05281, 0.02016, -0.01785] + note: |- + Reaction index: Chemkin #58; RMG #58 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF_radical_2(6); +- equation: 2BF_radical_0(2) <=> 2BF_radical_3(8) # Reaction 59 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.218, 0.4575, -0.1125, 0.01112] + - [6.051, 0.7441, -0.1519, 3.927e-03] + - [-0.3549, 0.5359, -0.08191, -8.571e-03] + - [-0.2871, 0.3088, -0.01604, -0.01482] + - [-0.1693, 0.1352, 0.01845, -0.01055] + - [-0.08625, 0.04307, 0.02241, -3.379e-03] + note: |- + Reaction index: Chemkin #59; RMG #59 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF_radical_3(8); +- equation: C8H11O(10) <=> 2BF_radical_0(2) # Reaction 60 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.54, 1.437, -0.275, 2.394e-03] + - [0.6483, 1.255, -0.02841, -0.03903] + - [-0.6734, 0.4887, 0.02436, -3.487e-04] + - [-0.2969, 0.1581, 8.408e-03, 4.327e-03] + - [-0.1271, 0.05013, 5.965e-03, -5.238e-03] + - [-0.07104, 0.03024, 0.01107, -9.531e-03] + note: |- + Reaction index: Chemkin #60; RMG #60 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF_radical_0(2); +- equation: C8H11O(14) <=> 2BF_radical_0(2) # Reaction 61 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.2741, 0.5968, -0.2012, -9.034e-03] + - [7.519, 1.537, -0.3293, -1.71e-04] + - [-0.3514, 0.4335, 0.07686, -0.0202] + - [-0.4649, 0.3917, 0.05295, -0.04362] + - [-0.2317, 0.135, 8.518e-03, 5.428e-03] + - [-0.09914, 7.382e-03, 0.03162, 3.965e-03] + note: |- + Reaction index: Chemkin #61; RMG #61 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF_radical_0(2); +- equation: C8H11O(12) <=> 2BF_radical_0(2) # Reaction 62 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.165, 0.78, -0.4763, -0.02262] + - [3.025, 1.587, 0.05429, -0.03813] + - [-0.6577, 0.5803, 0.03772, -1.928e-04] + - [-0.3553, 0.177, 2.758e-03, 1.528e-04] + - [-0.2096, 0.07102, 0.01296, -8.664e-03] + - [-0.09999, 0.03735, 0.02354, -7.558e-03] + note: |- + Reaction index: Chemkin #62; RMG #62 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF_radical_0(2); +- equation: 2BF_radical_2(6) <=> 2BF_radical_1(4) # Reaction 63 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.198, 2.264, -0.08741, -0.03819] + - [10.95, 0.6607, 1.169e-03, 0.02878] + - [-0.5425, 0.2663, -0.03843, 0.03776] + - [-0.4169, 0.1858, -0.02004, 0.01017] + - [-0.255, 0.1268, -8.405e-04, -0.0126] + - [-0.1036, 0.04491, 4.893e-03, -0.01339] + note: |- + Reaction index: Chemkin #63; RMG #63 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF_radical_1(4); +- equation: C8H11O(14) <=> 2BF_radical_1(4) # Reaction 64 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.677, 1.547, -0.3078, -7.231e-03] + - [3.838, 0.9594, 0.03537, -0.02755] + - [-0.5167, 0.3434, 9.982e-03, 0.01911] + - [-0.3479, 0.2152, -5.896e-03, -1.155e-03] + - [-0.2283, 0.1327, 4.692e-03, -7.557e-03] + - [-0.1132, 0.04947, 7.778e-03, -3.751e-03] + note: |- + Reaction index: Chemkin #64; RMG #64 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF_radical_1(4); +- equation: C8H11O(12) <=> 2BF_radical_1(4) # Reaction 65 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6899, 1.347, -0.5607, -0.01398] + - [4.371, 1.828, 0.1856, -0.06187] + - [-0.2436, 0.2451, 0.1237, 0.03022] + - [-0.07999, 0.134, 0.0391, 5.482e-03] + - [-0.1122, 0.116, 0.03079, -5.227e-03] + - [-0.1019, 0.03255, 0.01705, -2.83e-03] + note: |- + Reaction index: Chemkin #65; RMG #65 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF_radical_1(4); +- equation: 2BF_radical_2(6) <=> 2BF_radical_3(8) # Reaction 66 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6548, 1.013, 0.07693, -0.05094] + - [7.239, 0.3613, -0.1323, 0.07407] + - [-0.3626, 0.3822, -0.1184, 0.01342] + - [-0.3062, 0.2634, -0.04737, -4.552e-03] + - [-0.1763, 0.1528, -0.01679, -0.01758] + - [-0.07728, 0.06913, 8.492e-05, -0.01575] + note: |- + Reaction index: Chemkin #66; RMG #66 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF_radical_3(8); +- equation: C8H11O(10) <=> 2BF_radical_2(6) # Reaction 67 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.119, 2.292, -0.09672, -0.05638] + - [2.977, 0.5944, 0.02536, 0.05257] + - [-0.5062, 0.3454, -0.03435, 0.02952] + - [-0.3028, 0.1409, -0.03528, 0.01608] + - [-0.1448, 0.08236, -0.02552, -0.01286] + - [-0.07167, 0.05749, -2.385e-03, -0.0218] + note: |- + Reaction index: Chemkin #67; RMG #67 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF_radical_2(6); +- equation: C8H11O(14) <=> 2BF_radical_2(6) # Reaction 68 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.975, 1.088, 0.08658, -0.02002] + - [3.302, 0.5059, -0.1971, 0.06868] + - [-0.4079, 0.4691, -0.1229, 5.488e-03] + - [-0.365, 0.3054, -0.03807, -8.686e-03] + - [-0.221, 0.1797, -6.585e-03, -0.01935] + - [-0.1033, 0.08132, 7.875e-03, -0.01554] + note: |- + Reaction index: Chemkin #68; RMG #68 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF_radical_2(6); +- equation: C8H11O(12) <=> 2BF_radical_2(6) # Reaction 69 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.954, 1.046, -0.1099, -0.05806] + - [4.031, 1.595, -0.1175, 0.03198] + - [-0.4019, 0.4343, -5.42e-03, 0.01742] + - [-0.2736, 0.09215, -0.01655, 0.01392] + - [-0.1984, 0.08642, -9.479e-03, -0.01322] + - [-0.1109, 0.06583, 7.156e-03, -0.01621] + note: |- + Reaction index: Chemkin #69; RMG #69 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF_radical_2(6); +- equation: C8H11O(10) <=> 2BF_radical_3(8) # Reaction 70 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.897, -0.03711, -0.3562, -4.675e-03] + - [2.64, 1.599, -0.05875, -0.02364] + - [-0.1857, 0.6595, -9.261e-04, 1.816e-03] + - [-0.205, 0.2665, 3.487e-03, -6.424e-03] + - [-0.1671, 0.08883, 0.01918, -9.768e-03] + - [-0.1242, 0.0298, 0.02349, -5.162e-03] + note: |- + Reaction index: Chemkin #70; RMG #70 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF_radical_3(8); +- equation: C8H11O(14) <=> 2BF_radical_3(8) # Reaction 71 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.517, 0.4695, -0.08367, -0.01072] + - [5.283, 1.029, -0.2555, 0.0346] + - [-0.4019, 0.5294, -0.0408, -0.03034] + - [-0.3065, 0.301, -2.496e-04, -0.01906] + - [-0.171, 0.1274, 0.01748, -6.344e-03] + - [-0.09161, 0.05085, 0.01229, 4.125e-04] + note: |- + Reaction index: Chemkin #71; RMG #71 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF_radical_3(8); +- equation: C8H11O(12) <=> 2BF_radical_3(8) # Reaction 72 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.248, -0.6107, -0.4921, -7.069e-03] + - [4.337, 2.078, 0.0329, -0.02343] + - [-0.2065, 0.6535, -0.01573, -0.01509] + - [-0.2133, 0.2158, -0.01012, -0.01077] + - [-0.2258, 0.1205, 0.03686, -2.941e-03] + - [-0.1474, 0.05604, 0.03694, -2.203e-04] + note: |- + Reaction index: Chemkin #72; RMG #72 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF_radical_3(8); +- equation: C8H11O(10) <=> C8H11O(12) # Reaction 73 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.559, 2.281, -0.3722, -0.0404] + - [2.491, 1.201, 0.101, -0.03415] + - [-0.7927, 0.336, 0.1083, -7.957e-04] + - [-0.235, 6.169e-03, 0.03341, 0.01562] + - [-0.07891, -0.02241, 4.049e-03, 6.866e-03] + - [-0.05095, 2.583e-03, 4.67e-03, -3.119e-04] + note: |- + Reaction index: Chemkin #73; RMG #73 + Library reaction: restart + Flux pairs: C8H11O(10), C8H11O(12); +- equation: C8H11O(12) <=> C8H11O(14) # Reaction 74 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.354, 1.505, -0.2466, -0.01152] + - [2.403, 1.559, -0.06682, -0.06163] + - [-0.774, 0.482, 0.04133, -9.625e-03] + - [-0.3027, 0.1381, 0.0258, 3.99e-03] + - [-0.1414, 0.03877, 0.02487, 1.371e-03] + - [-0.05635, -0.01225, 0.02203, 2.106e-03] + note: |- + Reaction index: Chemkin #74; RMG #74 + Library reaction: restart + Flux pairs: C8H11O(12), C8H11O(14); +- equation: C8H11O(10) <=> C8H11O(14) # Reaction 75 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.353, 1.657, -0.1433, -0.06231] + - [7.286, 1.417, -0.1855, 0.0426] + - [-0.2335, 0.1435, 0.03353, 6.834e-03] + - [-0.3761, 0.1934, 0.0696, -0.03596] + - [-0.1349, 0.1328, -0.03055, -0.01331] + - [-0.08624, 0.0202, 0.01621, 9.951e-03] + note: |- + Reaction index: Chemkin #75; RMG #75 + Library reaction: restart + Flux pairs: C8H11O(10), C8H11O(14); +- equation: H_rad(19) + 2BF(1) <=> PB8(20) # Reaction 76 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.983, 0.5265, -0.08405, 4.166e-04] + - [0.5695, 0.8347, -0.09785, -0.01162] + - [-0.3731, 0.4141, 0.0124, -0.02057] + - [-0.2171, 0.1165, 0.05223, -9.62e-03] + - [-0.1076, 0.01077, 0.03332, 3.355e-03] + - [-0.05855, -4.59e-03, 0.01095, 5.813e-03] + note: |- + Reaction index: Chemkin #76; RMG #76 + Library reaction: restart + Flux pairs: H_rad(19), PB8(20); 2BF(1), PB8(20); +- equation: PB9(21) <=> PB8(20) # Reaction 77 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.914, 1.425, -0.313, 0.02461] + - [8.481, 1.5, -0.08299, -0.06889] + - [-0.5221, 0.4957, 0.09861, -0.02557] + - [-0.3469, 0.1614, 0.06751, 2.806e-03] + - [-0.2323, 0.08242, 0.02865, 3.169e-03] + - [-0.1327, 0.02919, 0.01558, 2.329e-03] + note: |- + Reaction index: Chemkin #77; RMG #77 + Library reaction: restart + Flux pairs: PB9(21), PB8(20); +- equation: H_rad(19) + 2BF(1) <=> PB9(21) # Reaction 78 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.672, 0.8412, -0.1884, 0.01612] + - [1.219, 0.8361, -0.02305, -0.05135] + - [-0.2742, 0.1902, 0.09924, -0.01544] + - [-0.1735, 0.04172, 0.0498, 0.0137] + - [-0.1287, 0.03543, 0.01382, 8.79e-03] + - [-0.07395, 0.01112, 6.908e-03, 2.988e-03] + note: |- + Reaction index: Chemkin #78; RMG #78 + Library reaction: restart + Flux pairs: H_rad(19), PB9(21); 2BF(1), PB9(21); +- equation: H_rad(19) + 2BF(1) <=> PB10(22) # Reaction 79 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.925, 0.5641, -0.1198, 0.01211] + - [1.294, 0.7989, -0.08659, -0.02702] + - [-0.3402, 0.4128, 0.02254, -0.03142] + - [-0.21, 0.1506, 0.05065, -0.01101] + - [-0.08596, 9.739e-03, 0.04199, 4.025e-03] + - [-0.0193, -0.03667, 0.021, 9.557e-03] + note: |- + Reaction index: Chemkin #79; RMG #79 + Library reaction: restart + Flux pairs: H_rad(19), PB10(22); 2BF(1), PB10(22); +- equation: O2(16) + 2BF_radical_0(2) <=> 2BF_peroxyl_0(3) # Reaction 80 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.96, 0.2428, -0.07686, 4.772e-03] + - [-0.362, 0.4303, -0.1297, 4.229e-03] + - [-0.238, 0.2984, -0.07487, -6.43e-03] + - [-0.1362, 0.1609, -0.0232, -0.01301] + - [-0.06678, 0.06818, 4.23e-03, -0.01189] + - [-0.03159, 0.0259, 9.586e-03, -6.707e-03] + note: |- + Reaction index: Chemkin #80; RMG #80 + Library reaction: restart + Flux pairs: O2(16), 2BF_peroxyl_0(3); 2BF_radical_0(2), 2BF_peroxyl_0(3); +- equation: O2(16) + 2BF_radical_1(4) <=> 2BF_peroxyl_1(5) # Reaction 81 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.65, 0.3065, -0.08273, 1.85e-03] + - [-0.5783, 0.5299, -0.1323, -2.702e-03] + - [-0.3186, 0.341, -0.06169, -0.01355] + - [-0.1629, 0.1616, -4.695e-03, -0.01666] + - [-0.07347, 0.05776, 0.01625, -0.01099] + - [-0.03505, 0.02076, 0.01332, -3.912e-03] + note: |- + Reaction index: Chemkin #81; RMG #81 + Library reaction: restart + Flux pairs: O2(16), 2BF_peroxyl_1(5); 2BF_radical_1(4), 2BF_peroxyl_1(5); +- equation: O2(16) + 2BF_radical_2(6) <=> 2BF_peroxyl_2(7) # Reaction 82 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.58, 0.3858, -0.07738, -2.512e-03] + - [-0.6104, 0.6601, -0.1175, -0.01017] + - [-0.396, 0.4086, -0.0404, -0.01733] + - [-0.2049, 0.1743, 0.01617, -0.01556] + - [-0.08744, 0.04544, 0.02945, -6.615e-03] + - [-0.03783, 6.513e-03, 0.01833, 6.246e-04] + note: |- + Reaction index: Chemkin #82; RMG #82 + Library reaction: restart + Flux pairs: O2(16), 2BF_peroxyl_2(7); 2BF_radical_2(6), 2BF_peroxyl_2(7); +- equation: O2(16) + 2BF_radical_3(8) <=> 2BF_peroxyl_3(9) # Reaction 83 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.32, 1.036, -0.118, -2.823e-04] + - [-1.505, 0.9684, 0.03926, -0.02509] + - [-0.4715, 0.09396, 0.07316, 9.553e-03] + - [-0.09148, -0.07501, 0.01203, 0.01177] + - [-0.03917, -0.02644, -4.881e-03, 2.309e-03] + - [-0.03083, -3.056e-03, -2.398e-03, 1.138e-04] + note: |- + Reaction index: Chemkin #83; RMG #83 + Library reaction: restart + Flux pairs: O2(16), 2BF_peroxyl_3(9); 2BF_radical_3(8), 2BF_peroxyl_3(9); +- equation: C8H12O(23) <=> NC3H7(24) + C5H5O(25) # Reaction 84 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.159, 0.741, -0.04837, 1.573e-03] + - [1.778, 1.107, -0.03079, -4.726e-03] + - [-0.3779, 0.3833, 0.05725, -7.097e-03] + - [-0.4676, -0.07839, 0.05104, 4.386e-03] + - [-0.162, -0.1461, -2.816e-03, 8.634e-03] + - [-4.912e-03, -0.052, -0.02421, 1.398e-03] + note: |- + Reaction index: Chemkin #84; RMG #84 + Library reaction: restart + Flux pairs: C8H12O(23), NC3H7(24); C8H12O(23), C5H5O(25); +- equation: NC3H7(24) + C5H5O(25) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 85 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.076, -0.9216, -0.1242, 0.01644] + - [8.443, 1.044, 0.07137, -0.03378] + - [-0.2128, 0.05434, 0.09859, 9.222e-03] + - [-0.1829, -0.1596, -0.01277, 0.01821] + - [-0.04376, -0.05714, -0.03786, -3.499e-03] + - [8.198e-03, 0.01787, -8.633e-03, -8.612e-03] + note: |- + Reaction index: Chemkin #85; RMG #85 + Library reaction: restart + Flux pairs: C5H5O(25), 2BF_radical_2(6); NC3H7(24), H_rad(19); +- equation: NC3H7(24) + C5H5O(25) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 86 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.653, -0.9531, -0.1161, 0.01549] + - [8.069, 1.067, 0.05793, -0.03099] + - [-0.2097, 0.073, 0.101, 6.09e-03] + - [-0.1824, -0.1635, -7.176e-03, 0.01854] + - [-0.04219, -0.06379, -0.03852, -1.9e-03] + - [0.01007, 0.01641, -0.01092, -8.642e-03] + note: |- + Reaction index: Chemkin #86; RMG #86 + Library reaction: restart + Flux pairs: C5H5O(25), 2BF_radical_1(4); NC3H7(24), H_rad(19); +- equation: NC3H7(24) + C5H5O(25) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 87 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.08, -1.198, -0.0565, 3.192e-03] + - [4.825, 1.136, -0.02266, -6.913e-03] + - [-0.2252, 0.3103, 0.07404, -7.472e-03] + - [-0.3406, -0.1292, 0.04458, 8.198e-03] + - [-0.09954, -0.1375, -0.01718, 8.75e-03] + - [0.01095, -0.02736, -0.02698, -1.547e-03] + note: |- + Reaction index: Chemkin #87; RMG #87 + Library reaction: restart + Flux pairs: C5H5O(25), 2BF_radical_3(8); NC3H7(24), H_rad(19); +- equation: NC3H7(24) + C5H5O(25) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 88 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.901, -0.87, -0.1358, 0.01698] + - [8.857, 1.006, 0.0925, -0.03687] + - [-0.2156, 0.02581, 0.09276, 0.01432] + - [-0.1716, -0.153, -0.02113, 0.01686] + - [-0.04017, -0.04669, -0.03606, -5.972e-03] + - [7.897e-03, 0.02011, -4.971e-03, -8.218e-03] + note: |- + Reaction index: Chemkin #88; RMG #88 + Library reaction: restart + Flux pairs: C5H5O(25), 2BF_radical_0(2); NC3H7(24), H_rad(19); +- equation: NC3H7(24) + C5H5O(25) <=> H_rad(19) + C8H11O(10) # Reaction 89 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.2, -0.2441, -0.1222, -0.03294] + - [14.12, 0.2828, 0.1371, 0.03304] + - [-0.3587, 0.03119, 0.01989, 9.092e-03] + - [-0.0455, -0.09421, -0.04134, -6.255e-03] + - [-0.03556, 0.0121, -1.672e-03, -6.471e-03] + - [-8.495e-03, 0.01461, 7.666e-03, 1.803e-03] + note: |- + Reaction index: Chemkin #89; RMG #89 + Library reaction: restart + Flux pairs: C5H5O(25), C8H11O(10); NC3H7(24), H_rad(19); +- equation: NC3H7(24) + C5H5O(25) <=> H_rad(19) + C8H11O(12) # Reaction 90 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.52, -0.2488, -0.1238, -0.03282] + - [14.24, 0.2891, 0.1391, 0.03276] + - [-0.3184, 0.02992, 0.01957, 9.237e-03] + - [-0.03702, -0.09458, -0.0413, -6.106e-03] + - [-0.03249, 0.01213, -1.873e-03, -6.631e-03] + - [-7.047e-03, 0.01453, 7.66e-03, 1.8e-03] + note: |- + Reaction index: Chemkin #90; RMG #90 + Library reaction: restart + Flux pairs: C5H5O(25), C8H11O(12); NC3H7(24), H_rad(19); +- equation: NC3H7(24) + C5H5O(25) <=> H_rad(19) + C8H11O(14) # Reaction 91 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.51, -0.3051, -0.1603, -0.05097] + - [14.27, 0.3229, 0.1602, 0.04255] + - [-0.3007, 0.04576, 0.03003, 0.01446] + - [-0.03408, -0.08961, -0.03784, -4.263e-03] + - [-0.03555, 7.067e-03, -4.977e-03, -7.905e-03] + - [-9.093e-03, 0.01084, 5.351e-03, 7.482e-04] + note: |- + Reaction index: Chemkin #91; RMG #91 + Library reaction: restart + Flux pairs: C5H5O(25), C8H11O(14); NC3H7(24), H_rad(19); +- equation: C8H12O(26) <=> 2BF(1) # Reaction 92 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.123, 0.6511, -0.08432, 3.774e-03] + - [6.129, 1.095, -0.116, -1.554e-03] + - [-1.079, 0.6443, -0.02076, -0.0125] + - [-0.656, 0.2509, 0.02775, -9.398e-03] + - [-0.3121, 0.05313, 0.01991, -3.934e-04] + - [-0.1203, 3.723e-03, -7.805e-04, 2.346e-03] + note: |- + Reaction index: Chemkin #92; RMG #92 + Library reaction: restart + Flux pairs: C8H12O(26), 2BF(1); +- equation: NC3H7(24) + C5H5O(25) <=> C8H12O(26) # Reaction 93 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.512, -0.8094, -0.142, 5.712e-03] + - [3.766, 1.786, -0.1365, -0.01239] + - [-0.4604, 0.7073, 0.0567, -0.02316] + - [-0.6251, 0.06477, 0.07454, -2.625e-03] + - [-0.3024, -0.05922, 0.01291, 5.894e-03] + - [-0.09946, -0.01047, -8.364e-03, -1.437e-03] + note: |- + Reaction index: Chemkin #93; RMG #93 + Library reaction: restart + Flux pairs: NC3H7(24), C8H12O(26); C5H5O(25), C8H12O(26); +- equation: C8H12O(23) <=> C8H12O(26) # Reaction 94 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.542, 2.441, -0.07694, 1.889e-03] + - [-1.117, 0.7376, -0.1045, -5.162e-03] + - [-0.5979, 0.4302, -0.01257, -0.01626] + - [-0.3267, 0.1707, 0.03962, -0.01301] + - [-0.1711, 0.04331, 0.03851, -2.036e-03] + - [-0.09165, 5.22e-03, 0.01911, 3.962e-03] + note: |- + Reaction index: Chemkin #94; RMG #94 + Library reaction: restart + Flux pairs: C8H12O(23), C8H12O(26); +- equation: O2(16) + NC3H7(24) <=> NC3H7O2(27) # Reaction 95 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 9.2e+08, b: 0.405, Ea: -4.399} + - {P: 0.1 atm, A: 1.45e+14, b: -0.984, Ea: -1.711} + - {P: 1.0 atm, A: 2.09e+13, b: -0.499, Ea: -0.938} + - {P: 10.0 atm, A: 1.15e+20, b: -2.42, Ea: 2.451} + - {P: 100.0 atm, A: 2.07e+16, b: -1.3, Ea: 0.803} + note: |- + Reaction index: Chemkin #95; RMG #95 + Library reaction: CurranPentane + Flux pairs: O2(16), NC3H7O2(27); NC3H7(24), NC3H7O2(27); +- equation: C8H12O(26) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 96 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.75, -0.01892, -0.3125, 0.03] + - [14.16, 1.866, 0.06946, -0.08522] + - [-0.4368, 0.2111, 0.1824, 3.095e-04] + - [-0.3336, -0.1404, 0.02686, 0.02888] + - [-0.1668, -0.0295, -0.02184, 3.023e-03] + - [-0.07443, 0.03821, -9.195e-04, -4.376e-03] + note: |- + Reaction index: Chemkin #96; RMG #96 + Library reaction: restart + Flux pairs: C8H12O(26), H_rad(19); C8H12O(26), 2BF_radical_2(6); +- equation: C8H12O(26) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 97 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.33, -0.07488, -0.2983, 0.0287] + - [13.81, 1.897, 0.04659, -0.08012] + - [-0.4381, 0.2388, 0.1832, -4.571e-03] + - [-0.3354, -0.1416, 0.03378, 0.02804] + - [-0.1655, -0.03503, -0.02141, 4.3e-03] + - [-0.07254, 0.03712, -2.372e-03, -4.174e-03] + note: |- + Reaction index: Chemkin #97; RMG #97 + Library reaction: restart + Flux pairs: C8H12O(26), H_rad(19); C8H12O(26), 2BF_radical_1(4); +- equation: C8H12O(26) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 98 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.633, -0.5528, -0.1787, 7.962e-03] + - [10.88, 1.976, -0.1084, -0.0299] + - [-0.5115, 0.5713, 0.1211, -0.02792] + - [-0.5167, -0.06459, 0.0847, 7.359e-03] + - [-0.2266, -0.08477, 2.703e-03, 8.982e-03] + - [-0.07239, 4.634e-03, -8.098e-03, -1.561e-03] + note: |- + Reaction index: Chemkin #98; RMG #98 + Library reaction: restart + Flux pairs: C8H12O(26), H_rad(19); C8H12O(26), 2BF_radical_3(8); +- equation: C8H12O(26) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 99 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.59, 0.07206, -0.3322, 0.03045] + - [14.55, 1.815, 0.1055, -0.09135] + - [-0.4349, 0.1682, 0.1787, 8.58e-03] + - [-0.3189, -0.1389, 0.01603, 0.02944] + - [-0.1623, -0.02134, -0.02196, 8.957e-04] + - [-0.07444, 0.03948, 1.426e-03, -4.503e-03] + note: |- + Reaction index: Chemkin #99; RMG #99 + Library reaction: restart + Flux pairs: C8H12O(26), H_rad(19); C8H12O(26), 2BF_radical_0(2); +- equation: C8H12O(26) <=> H_rad(19) + C8H11O(10) # Reaction 100 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.06, 1.081, -0.3594, -0.04744] + - [19.69, 0.8708, 0.2733, -8.136e-03] + - [-0.5121, 0.06402, 0.07811, 0.03504] + - [-0.1572, -0.1029, -0.03439, 6.243e-03] + - [-0.1478, 0.02957, 2.319e-03, -6.26e-03] + - [-0.08827, 0.02859, 0.0129, 1.8e-03] + note: |- + Reaction index: Chemkin #100; RMG #100 + Library reaction: restart + Flux pairs: C8H12O(26), H_rad(19); C8H12O(26), C8H11O(10); +- equation: C8H12O(26) <=> H_rad(19) + C8H11O(12) # Reaction 101 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.38, 1.073, -0.3611, -0.04694] + - [19.82, 0.8791, 0.2747, -8.878e-03] + - [-0.4724, 0.06341, 0.07826, 0.0351] + - [-0.149, -0.1031, -0.03415, 6.484e-03] + - [-0.1448, 0.02959, 2.145e-03, -6.358e-03] + - [-0.08682, 0.02855, 0.01287, 1.786e-03] + note: |- + Reaction index: Chemkin #101; RMG #101 + Library reaction: restart + Flux pairs: C8H12O(26), H_rad(19); C8H12O(26), C8H11O(12); +- equation: C8H12O(26) <=> H_rad(19) + C8H11O(14) # Reaction 102 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.37, 1.015, -0.3978, -0.06492] + - [19.85, 0.915, 0.2963, 1.157e-03] + - [-0.4566, 0.07638, 0.08675, 0.0392] + - [-0.1448, -0.09555, -0.02919, 8.886e-03] + - [-0.1488, 0.0231, -1.843e-03, -8.041e-03] + - [-0.08783, 0.02669, 0.01173, 1.275e-03] + note: |- + Reaction index: Chemkin #102; RMG #102 + Library reaction: restart + Flux pairs: C8H12O(26), H_rad(19); C8H12O(26), C8H11O(14); +- equation: O2(16) + C5H5O(25) <=> C5H5O3(28) # Reaction 103 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.34, -2.821e-03, -1.964e-03, -1.103e-03] + - [21.92, -2.864e-03, -1.992e-03, -1.117e-03] + - [-1.319, -2.317e-04, -1.604e-04, -8.921e-05] + - [-0.299, 6.21e-04, 4.317e-04, 2.419e-04] + - [-0.1354, 4.699e-04, 3.263e-04, 1.825e-04] + - [-0.04796, -3.12e-05, -2.191e-05, -1.253e-05] + note: |- + Reaction index: Chemkin #103; RMG #103 + Library reaction: restart + Flux pairs: O2(16), C5H5O3(28); C5H5O(25), C5H5O3(28); +- equation: O2(16) + C5H5O(25) <=> C5H5O3(28) # Reaction 104 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.79, 0.7976, -0.1492, 2.862e-03] + - [-0.5771, 0.8353, -0.02872, -0.03776] + - [-0.3208, 0.2402, 0.06341, -0.0105] + - [-0.1539, 0.06323, 0.03634, 5.983e-03] + - [-0.06843, 6.344e-03, 0.01832, 5.354e-03] + - [-0.02222, -0.01172, 6.452e-03, 3.832e-03] + note: |- + Reaction index: Chemkin #104; RMG #104 + Library reaction: restart + Flux pairs: O2(16), C5H5O3(28); C5H5O(25), C5H5O3(28); +- equation: C8H12O(23) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 105 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.98, 1.112, -0.1257, 0.01577] + - [7.009, 1.035, 0.08084, -0.03379] + - [-0.1709, 0.02041, 0.09451, 0.01223] + - [-0.1687, -0.1633, -0.02106, 0.01695] + - [-0.0383, -0.04525, -0.03744, -5.852e-03] + - [8.202e-03, 0.02419, -4.39e-03, -8.389e-03] + note: |- + Reaction index: Chemkin #105; RMG #105 + Library reaction: restart + Flux pairs: C8H12O(23), H_rad(19); C8H12O(23), 2BF_radical_2(6); +- equation: C8H12O(23) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 106 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.576, 1.082, -0.1181, 0.01505] + - [6.647, 1.059, 0.06788, -0.03143] + - [-0.1681, 0.03672, 0.09779, 9.212e-03] + - [-0.1679, -0.1686, -0.0161, 0.01765] + - [-0.03615, -0.05132, -0.03874, -4.42e-03] + - [0.01028, 0.02351, -6.54e-03, -8.671e-03] + note: |- + Reaction index: Chemkin #106; RMG #106 + Library reaction: restart + Flux pairs: C8H12O(23), H_rad(19); C8H12O(23), 2BF_radical_1(4); +- equation: C8H12O(23) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 107 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.105, 0.8447, -0.0608, 4.055e-03] + - [3.598, 1.151, -0.01496, -8.402e-03] + - [-0.2195, 0.2562, 0.08286, -6.59e-03] + - [-0.3191, -0.1605, 0.03639, 0.01066] + - [-0.08147, -0.127, -0.02661, 7.536e-03] + - [0.01453, -9.566e-03, -0.02641, -3.933e-03] + note: |- + Reaction index: Chemkin #107; RMG #107 + Library reaction: restart + Flux pairs: C8H12O(23), H_rad(19); C8H12O(23), 2BF_radical_3(8); +- equation: C8H12O(23) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 108 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.776, 1.161, -0.1364, 0.01598] + - [7.409, 0.9943, 0.101, -0.03621] + - [-0.1741, -4.599e-03, 0.08751, 0.017] + - [-0.1581, -0.1548, -0.02834, 0.01511] + - [-0.03566, -0.03566, -0.03476, -7.982e-03] + - [7.483e-03, 0.02522, -1.021e-03, -7.634e-03] + note: |- + Reaction index: Chemkin #108; RMG #108 + Library reaction: restart + Flux pairs: C8H12O(23), H_rad(19); C8H12O(23), 2BF_radical_0(2); +- equation: C8H12O(23) <=> H_rad(19) + C8H11O(10) # Reaction 109 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.85, 1.766, -0.1177, -0.03223] + - [12.55, 0.2747, 0.1341, 0.0331] + - [-0.3337, 0.02528, 0.01688, 8.271e-03] + - [-0.03657, -0.09199, -0.04109, -6.879e-03] + - [-0.03496, 0.01427, -2.875e-04, -5.943e-03] + - [-0.0106, 0.0149, 8.132e-03, 2.22e-03] + note: |- + Reaction index: Chemkin #109; RMG #109 + Library reaction: restart + Flux pairs: C8H12O(23), H_rad(19); C8H12O(23), C8H11O(10); +- equation: C8H12O(23) <=> H_rad(19) + C8H11O(12) # Reaction 110 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.16, 1.762, -0.1192, -0.03213] + - [12.67, 0.2809, 0.1361, 0.03286] + - [-0.2933, 0.02395, 0.01654, 8.409e-03] + - [-0.02801, -0.09237, -0.04108, -6.748e-03] + - [-0.03188, 0.01434, -4.648e-04, -6.1e-03] + - [-9.154e-03, 0.01484, 8.139e-03, 2.225e-03] + note: |- + Reaction index: Chemkin #110; RMG #110 + Library reaction: restart + Flux pairs: C8H12O(23), H_rad(19); C8H12O(23), C8H11O(12); +- equation: C8H12O(23) <=> H_rad(19) + C8H11O(14) # Reaction 111 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.16, 1.707, -0.1547, -0.04981] + - [12.71, 0.3147, 0.1572, 0.04269] + - [-0.2761, 0.0388, 0.0264, 0.01339] + - [-0.02529, -0.08785, -0.03789, -5.017e-03] + - [-0.0349, 9.364e-03, -3.548e-03, -7.394e-03] + - [-0.01111, 0.01129, 5.898e-03, 1.179e-03] + note: |- + Reaction index: Chemkin #111; RMG #111 + Library reaction: restart + Flux pairs: C8H12O(23), H_rad(19); C8H12O(23), C8H11O(14); +- equation: CH3(29) + C2H4(30) <=> NC3H7(24) # Reaction 112 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 8.67e+48, b: -12.54, Ea: 18.206} + - {P: 0.04 atm, A: 1.06e+49, b: -12.04, Ea: 20.001} + - {P: 1.0 atm, A: 7.67e+47, b: -11.17, Ea: 22.366} + - {P: 10.0 atm, A: 1.81e+45, b: -10.03, Ea: 23.769} + - {P: 100.0 atm, A: 2.04e+40, b: -8.25, Ea: 24.214} + note: |- + Reaction index: Chemkin #112; RMG #112 + Library reaction: CurranPentane +- equation: CH3(29) + C2H4(30) <=> NC3H7(24) # Reaction 113 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 1.12e+43, b: -11.3, Ea: 13.08} + - {P: 0.04 atm, A: 7.28e+39, b: -9.88, Ea: 13.164} + - {P: 1.0 atm, A: 2.6e+33, b: -7.46, Ea: 12.416} + - {P: 10.0 atm, A: 3.85e+27, b: -5.38, Ea: 11.455} + - {P: 100.0 atm, A: 1.66e+21, b: -3.17, Ea: 10.241} + note: |- + Reaction index: Chemkin #113; RMG #112 + Library reaction: CurranPentane +- equation: O2(16) + C5H5O(25) <=> C5H5O3(31) # Reaction 114 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.48, 1.606, -0.1107, -0.01464] + - [-1.433, 0.4286, 0.1073, 8.023e-03] + - [-0.2346, -8.639e-03, 9.02e-03, 5.655e-03] + - [0.03175, -0.02118, -5.477e-03, -2.171e-04] + - [0.01232, -5.169e-03, -1.568e-03, -6.745e-05] + - [-0.02133, -1.307e-03, -1.199e-04, 1.484e-04] + note: |- + Reaction index: Chemkin #114; RMG #113 + Library reaction: restart + Flux pairs: O2(16), C5H5O3(31); C5H5O(25), C5H5O3(31); +- equation: O2(16) + C5H5O(25) <=> C5H5O3(31) # Reaction 115 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.48, 1.612, -0.1149, -0.01384] + - [-1.427, 0.424, 0.1111, 7.352e-03] + - [-0.2235, -0.01798, 0.01077, 4.986e-03] + - [0.01665, -0.01018, -7.474e-03, 4.61e-04] + - [0.01345, -9.681e-03, -8.245e-04, -2.79e-04] + - [-0.02386, -9.046e-04, -2.082e-04, 1.979e-04] + note: |- + Reaction index: Chemkin #115; RMG #114 + Library reaction: restart + Flux pairs: O2(16), C5H5O3(31); C5H5O(25), C5H5O3(31); +- equation: NC3H7O2(27) <=> C3H6OOH1-3(32) # Reaction 116 + rate-constant: {A: 3.566e+06, b: 1.6, Ea: 21.0} + note: |- + Reaction index: Chemkin #116; RMG #115 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(27), C3H6OOH1-3(32); +- equation: O2(16) + NC3H7(24) <=> hydroperoxyl(17) + C3H6(33) # Reaction 117 + rate-constant: {A: 3.0e-19, b: 0.0, Ea: 3.0} + note: |- + Reaction index: Chemkin #117; RMG #116 + Library reaction: CurranPentane + Flux pairs: NC3H7(24), C3H6(33); O2(16), hydroperoxyl(17); +- equation: NC3H7O2(27) <=> hydroperoxyl(17) + C3H6(33) # Reaction 118 + rate-constant: {A: 6.24e+08, b: 1.25, Ea: 29.6} + note: |- + Reaction index: Chemkin #118; RMG #117 + Library reaction: CurranPentane + Flux pairs: NC3H7O2(27), hydroperoxyl(17); NC3H7O2(27), C3H6(33); +- equation: H_rad(19) + C3H6(33) <=> NC3H7(24) # Reaction 119 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 7.99e+81, b: -23.161, Ea: 22.239} + - {P: 0.04 atm, A: 4.24e+68, b: -18.427, Ea: 19.665} + - {P: 1.0 atm, A: 1.04e+49, b: -11.5, Ea: 15.359} + - {P: 10.0 atm, A: 6.2e+41, b: -8.892, Ea: 14.637} + note: |- + Reaction index: Chemkin #119; RMG #118 + Library reaction: CurranPentane +- equation: H_rad(19) + C3H6(33) <=> NC3H7(24) # Reaction 120 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 1.85e+26, b: -5.83, Ea: 3.866} + - {P: 0.04 atm, A: 2.82e+30, b: -6.49, Ea: 5.471} + - {P: 1.0 atm, A: 3.78e+28, b: -5.57, Ea: 5.625} + - {P: 10.0 atm, A: 1.46e+25, b: -4.28, Ea: 5.248} + - {P: 100.0 atm, A: 7.24e+26, b: -4.21, Ea: 6.825} + - {P: 100.0 atm, A: 4.22e+27, b: -4.39, Ea: 9.346} + note: |- + Reaction index: Chemkin #120; RMG #118 + Library reaction: CurranPentane +- equation: H_rad(19) + C3H6(33) <=> CH3(29) + C2H4(30) # Reaction 121 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 1.54e+09, b: 1.35, Ea: 2.542} + - {P: 0.04 atm, A: 7.88e+10, b: 0.87, Ea: 3.6} + - {P: 1.0 atm, A: 2.67e+12, b: 0.47, Ea: 5.431} + - {P: 10.0 atm, A: 9.25e+22, b: -2.6, Ea: 12.898} + - {P: 100.0 atm, A: 1.32e+23, b: -2.42, Ea: 16.5} + note: |- + Reaction index: Chemkin #121; RMG #119 + Library reaction: CurranPentane +- equation: H_rad(19) + C3H6(33) <=> CH3(29) + C2H4(30) # Reaction 122 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 10.0 atm, A: 1.24e+05, b: 2.52, Ea: 3.679} + - {P: 100.0 atm, A: 2510.0, b: 2.91, Ea: 3.981} + note: |- + Reaction index: Chemkin #122; RMG #119 + Library reaction: CurranPentane +- equation: 2BF_radical_1(4) <=> C3H6(33) + C5H5O(25) # Reaction 123 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.375, 0.6468, -0.1434, 0.01195] + - [5.597, 0.8285, -0.08584, -0.03137] + - [-0.3475, 0.2966, 0.06056, -0.03193] + - [-0.2058, 0.08484, 0.05394, -2.117e-03] + - [-0.1172, 0.03182, 0.0216, 7.621e-03] + - [-0.05443, 2.479e-03, 9.992e-03, 5.179e-03] + note: |- + Reaction index: Chemkin #123; RMG #120 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C3H6(33); 2BF_radical_1(4), C5H5O(25); +- equation: 2BF_radical_0(2) <=> C3H6(33) + C5H5O(25) # Reaction 124 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.102, 0.07119, -0.4018, 9.593e-03] + - [11.27, 1.041, 0.1364, -0.0539] + - [-0.3389, 0.3636, 0.03233, 4.751e-03] + - [-0.2501, 0.1922, 0.02361, -0.01033] + - [-0.1239, 0.07609, 0.03917, -5.595e-03] + - [-0.06003, -1.505e-03, 0.02585, 3.476e-03] + note: |- + Reaction index: Chemkin #124; RMG #121 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C3H6(33); 2BF_radical_0(2), C5H5O(25); +- equation: 2BF_radical_2(6) <=> C3H6(33) + C5H5O(25) # Reaction 125 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.988, 0.3922, -0.07657, -0.03614] + - [12.0, 0.7701, -2.009e-03, 0.03326] + - [-0.3338, 0.2849, -0.05416, 0.02856] + - [-0.2836, 0.1733, -0.01933, -2.246e-03] + - [-0.1442, 0.1042, 0.01301, -0.01831] + - [-0.05545, 0.02342, 0.01775, -0.0133] + note: |- + Reaction index: Chemkin #125; RMG #122 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C3H6(33); 2BF_radical_2(6), C5H5O(25); +- equation: C3H6(33) + C5H5O(25) <=> 2BF_radical_3(8) # Reaction 126 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.232, -1.401, -0.4446, 0.0148] + - [11.26, 1.686, 0.03256, -0.04445] + - [0.03778, 0.6038, 3.281e-03, -8.988e-03] + - [-0.1215, 0.2574, 0.03735, -0.02098] + - [-0.1129, 0.07145, 0.05486, -3.817e-03] + - [-0.08921, -7.15e-03, 0.02484, 7.781e-03] + note: |- + Reaction index: Chemkin #126; RMG #123 + Library reaction: restart + Flux pairs: C3H6(33), 2BF_radical_3(8); C5H5O(25), 2BF_radical_3(8); +- equation: C8H11O(12) <=> C3H6(33) + C5H5O(25) # Reaction 127 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.8587, -0.3207, -0.5457, -0.02799] + - [5.561, 1.822, 0.2407, -0.04994] + - [0.09789, 0.09877, 0.1189, 0.03736] + - [0.09393, 0.08456, 0.02922, 2.814e-03] + - [-0.04041, 0.1217, 0.02771, -7.555e-03] + - [-0.1009, 0.0411, 0.01643, -3.384e-03] + note: |- + Reaction index: Chemkin #127; RMG #124 + Library reaction: restart + Flux pairs: C8H11O(12), C3H6(33); C8H11O(12), C5H5O(25); +- equation: C8H11O(14) <=> C3H6(33) + C5H5O(25) # Reaction 128 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.738, -0.281, -0.304, -0.0124] + - [4.982, 1.096, 0.04014, -0.02325] + - [-0.2935, 0.3542, 6.343e-03, 0.01427] + - [-0.2244, 0.2025, 6.804e-05, -0.01042] + - [-0.1316, 0.1207, 0.01607, -0.01097] + - [-0.07585, 0.0373, 0.01618, -2.845e-03] + note: |- + Reaction index: Chemkin #128; RMG #125 + Library reaction: restart + Flux pairs: C8H11O(14), C3H6(33); C8H11O(14), C5H5O(25); +- equation: 2BF(1) <=> C8H12O(34) # Reaction 129 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.42, 2.033, -0.2071, -0.02813] + - [32.22, 0.8734, 9.868e-04, 0.01425] + - [-0.4888, 0.3482, -0.04173, 3.531e-03] + - [-0.2114, 0.1542, -8.709e-03, -0.01391] + - [-0.04528, 0.03212, 0.01291, -0.01249] + - [9.951e-03, -0.01456, 0.0181, -4.931e-03] + note: |- + Reaction index: Chemkin #129; RMG #126 + Library reaction: restart + Flux pairs: 2BF(1), C8H12O(34); +- equation: NC3H7(24) + C5H5O(25) <=> C8H12O(34) # Reaction 130 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.397, 0.9907, -0.2634, -0.01313] + - [9.88, 1.145, 0.2309, -0.0201] + - [-0.3828, 7.33e-03, 0.0778, 0.0285] + - [-0.1901, -0.1355, -0.02421, 0.01342] + - [-8.263e-03, -0.05025, -0.03368, -7.526e-03] + - [0.03314, 0.01267, -6.421e-03, -7.722e-03] + note: |- + Reaction index: Chemkin #130; RMG #127 + Library reaction: restart + Flux pairs: NC3H7(24), C8H12O(34); C5H5O(25), C8H12O(34); +- equation: C8H12O(26) <=> C8H12O(34) # Reaction 131 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.08, 1.995, -0.4771, 3.999e-03] + - [15.56, 1.879, 0.2686, -0.08016] + - [-0.5779, 0.1468, 0.1538, 0.02449] + - [-0.3404, -0.1085, 0.0116, 0.02617] + - [-0.133, -0.02614, -0.01892, -1.36e-03] + - [-0.05549, 0.03583, 1.414e-03, -4.344e-03] + note: |- + Reaction index: Chemkin #131; RMG #128 + Library reaction: restart + Flux pairs: C8H12O(26), C8H12O(34); +- equation: C8H12O(23) <=> C8H12O(34) # Reaction 132 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.23, 3.031, -0.256, -0.01397] + - [8.373, 1.125, 0.2324, -0.01776] + - [-0.3308, -0.02163, 0.07038, 0.02938] + - [-0.1744, -0.1375, -0.02928, 0.01163] + - [-4.443e-03, -0.04024, -0.03242, -9.027e-03] + - [0.03309, 0.01769, -3.277e-03, -7.292e-03] + note: |- + Reaction index: Chemkin #132; RMG #129 + Library reaction: restart + Flux pairs: C8H12O(23), C8H12O(34); +- equation: H_rad(19) + C2H4(30) (+M) <=> C2H5(35) (+M) # Reaction 133 + type: falloff + low-P-rate-constant: {A: 1.419e+39, b: -6.642, Ea: 5.769} + high-P-rate-constant: {A: 9.569e+08, b: 1.463, Ea: 1.355} + Troe: {A: -0.569, T3: 299.0, T1: -9150.0, T2: 152.0} + efficiencies: {CH4(72): 2.0, H2O(75): 6.0, CO2(114): 2.0, CO(67): 1.5, + H2(54): 2.0} + note: |- + Reaction index: Chemkin #133; RMG #130 + Library reaction: CurranPentane + Flux pairs: H_rad(19), C2H5(35); C2H4(30), C2H5(35); +- equation: CH3(29) + CH3(29) <=> H_rad(19) + C2H5(35) # Reaction 134 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.74e+12, b: 0.105, Ea: 10.664} + - {P: 0.1 atm, A: 2.57e+13, b: -0.096, Ea: 11.406} + - {P: 1.0 atm, A: 3.1e+14, b: -0.362, Ea: 13.373} + - {P: 10.0 atm, A: 2.15e+10, b: 0.885, Ea: 13.533} + - {P: 100.0 atm, A: 103.2, b: 3.23, Ea: 11.236} + note: |- + Reaction index: Chemkin #134; RMG #131 + Library reaction: CurranPentane + Flux pairs: CH3(29), C2H5(35); CH3(29), H_rad(19); +- equation: O2(16) + C2H5(35) <=> hydroperoxyl(17) + C2H4(30) # Reaction 135 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 2.094e+09, b: 0.49, Ea: -0.391} + - {P: 1.0 atm, A: 1.843e+07, b: 1.13, Ea: -0.721} + - {P: 10.0 atm, A: 7.561e+14, b: -1.01, Ea: 4.749} + note: |- + Reaction index: Chemkin #135; RMG #132 + Library reaction: CurranPentane + Flux pairs: C2H5(35), C2H4(30); O2(16), hydroperoxyl(17); +- equation: H_rad(19) + NC3H7(24) <=> CH3(29) + C2H5(35) # Reaction 136 + rate-constant: {A: 3.7e+24, b: -2.92, Ea: 12.505} + note: |- + Reaction index: Chemkin #136; RMG #133 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(24), C2H5(35); H_rad(19), CH3(29); +- equation: C2H5(35) + 2BF_radical_2(6) <=> C2H4(30) + 2BF(1) # Reaction 137 + rate-constant: {A: 2.33048e+15, b: -0.9, Ea: 0.0} + note: |- + Reaction index: Chemkin #137; RMG #134 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(35) + 2BF_radical_1(4) <=> C2H4(30) + 2BF(1) # Reaction 138 + rate-constant: {A: 2.33048e+15, b: -0.9, Ea: 0.0} + note: |- + Reaction index: Chemkin #138; RMG #135 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(35) + 2BF_radical_3(8) <=> C2H4(30) + 2BF(1) # Reaction 139 + rate-constant: {A: 2.33048e+15, b: -0.9, Ea: 0.244} + note: |- + Reaction index: Chemkin #139; RMG #136 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(35) + 2BF_radical_0(2) <=> C2H4(30) + 2BF(1) # Reaction 140 + rate-constant: {A: 6.87e+13, b: -0.35, Ea: 0.0} + note: |- + Reaction index: Chemkin #140; RMG #137 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(35) + C8H11O(10) <=> C2H4(30) + 2BF(1) # Reaction 141 + rate-constant: {A: 2.33048e+15, b: -0.9, Ea: 0.0} + note: |- + Reaction index: Chemkin #141; RMG #138 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(35) + C8H11O(12) <=> C2H4(30) + 2BF(1) # Reaction 142 + rate-constant: {A: 2.33048e+15, b: -0.9, Ea: 0.0} + note: |- + Reaction index: Chemkin #142; RMG #139 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_Ext-4CNS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H5(35) + C8H11O(14) <=> C2H4(30) + 2BF(1) # Reaction 143 + rate-constant: {A: 1.00338e+09, b: 1.277, Ea: 0.0} + note: |- + Reaction index: Chemkin #143; RMG #140 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF(1) <=> C2H5(35) + C6H7O(36) # Reaction 144 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.02, 0.214, -0.05756, 3.024e-03] + - [26.79, 0.3894, -0.1006, 3.32e-03] + - [-0.4183, 0.291, -0.06511, -2.609e-03] + - [-0.2244, 0.1737, -0.02618, -7.336e-03] + - [-0.1062, 0.07614, 1.115e-03, -8.107e-03] + - [-0.04013, 0.01753, 0.01178, -5.401e-03] + note: |- + Reaction index: Chemkin #144; RMG #141 + Library reaction: restart + Flux pairs: 2BF(1), C2H5(35); 2BF(1), C6H7O(36); +- equation: 2BF_radical_0(2) <=> C2H4(30) + C6H7O(36) # Reaction 145 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.5556, 0.4962, -0.146, 0.02825] + - [9.75, 0.5647, -0.06976, -0.02584] + - [-0.2538, 0.3739, -0.01487, -0.02465] + - [-0.2205, 0.1977, 0.01962, -0.01696] + - [-0.123, 0.0694, 0.03232, -7.555e-03] + - [-0.05642, 7.632e-03, 0.02569, 2.37e-04] + note: |- + Reaction index: Chemkin #145; RMG #142 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C2H4(30); 2BF_radical_0(2), C6H7O(36); +- equation: 2BF_radical_1(4) <=> C2H4(30) + C6H7O(36) # Reaction 146 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.455, 0.08724, -0.4415, 0.01066] + - [14.18, 1.12, 0.1264, -0.07657] + - [0.3112, 0.3461, 0.07536, 6.704e-04] + - [-0.1339, 0.1853, 0.04289, -3.593e-03] + - [-0.2055, 0.06737, 0.04428, 1.564e-03] + - [-0.1276, -0.01165, 0.0248, 8.684e-03] + note: |- + Reaction index: Chemkin #146; RMG #143 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C2H4(30); 2BF_radical_1(4), C6H7O(36); +- equation: 2BF_radical_2(6) <=> C2H4(30) + C6H7O(36) # Reaction 147 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.391, -0.6533, -0.1488, 0.01231] + - [13.5, 1.154, -0.0841, 0.01249] + - [0.1849, 0.6391, -0.06633, -0.03055] + - [-0.2869, 0.3122, 0.01389, -0.01268] + - [-0.2288, 0.09188, 0.04363, -0.01454] + - [-0.1014, -9.359e-03, 0.03602, -7.045e-03] + note: |- + Reaction index: Chemkin #147; RMG #144 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C2H4(30); 2BF_radical_2(6), C6H7O(36); +- equation: 2BF_radical_3(8) <=> C2H4(30) + C6H7O(36) # Reaction 148 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.21, -1.082, -0.235, 0.03434] + - [16.57, 1.185, -0.1612, -0.03062] + - [0.04226, 0.6733, -0.0176, -0.03511] + - [-0.154, 0.2918, 0.04247, -0.01977] + - [-0.1501, 0.06868, 0.0495, -4.057e-03] + - [-0.1004, -5.168e-03, 0.02671, 4.926e-03] + note: |- + Reaction index: Chemkin #148; RMG #145 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C2H4(30); 2BF_radical_3(8), C6H7O(36); +- equation: C8H11O(12) <=> C2H4(30) + C6H7O(36) # Reaction 149 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.106, -0.4977, -0.5255, -0.03263] + - [6.191, 1.549, 0.138, -0.03897] + - [0.2946, 0.3657, 0.07829, -6.577e-03] + - [-0.09115, 0.1353, 0.02498, -8.512e-03] + - [-0.2081, 0.06042, 0.03324, -4.096e-03] + - [-0.1376, 0.01068, 0.03049, 3.909e-03] + note: |- + Reaction index: Chemkin #149; RMG #146 + Library reaction: restart + Flux pairs: C8H11O(12), C2H4(30); C8H11O(12), C6H7O(36); +- equation: C8H11O(14) <=> C2H4(30) + C6H7O(36) # Reaction 150 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.936, -0.8206, -0.3699, -2.571e-03] + - [9.872, 1.371, -0.131, -0.01731] + - [0.1978, 0.6156, 0.1268, -0.05944] + - [-0.2182, 0.3149, 0.05739, -0.01161] + - [-0.2096, 0.06879, 0.04091, 5.541e-03] + - [-0.1207, -0.01524, 0.02353, 6.299e-03] + note: |- + Reaction index: Chemkin #150; RMG #147 + Library reaction: restart + Flux pairs: C8H11O(14), C2H4(30); C8H11O(14), C6H7O(36); +- equation: NC3H7(24) + C5H5O(25) <=> C2H5(35) + C6H7O(36) # Reaction 151 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.096, -1.143, -0.07162, 6.518e-03] + - [5.416, 1.134, -0.01028, -0.01229] + - [-0.4144, 0.2441, 0.0897, -7.412e-03] + - [-0.343, -0.1463, 0.03501, 0.0126] + - [-0.105, -0.1166, -0.02644, 7.911e-03] + - [-9.894e-04, -0.01243, -0.02505, -3.997e-03] + note: |- + Reaction index: Chemkin #151; RMG #148 + Library reaction: restart + Flux pairs: C5H5O(25), C6H7O(36); NC3H7(24), C2H5(35); +- equation: C8H12O(26) <=> C2H5(35) + C6H7O(36) # Reaction 152 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.56, -0.444, -0.2148, 0.01526] + - [11.36, 1.964, -0.08306, -0.04311] + - [-0.6514, 0.4712, 0.1466, -0.02735] + - [-0.5038, -0.09331, 0.07555, 0.01316] + - [-0.2276, -0.06875, -5.664e-03, 8.568e-03] + - [-0.08242, 0.01836, -8.076e-03, -2.412e-03] + note: |- + Reaction index: Chemkin #152; RMG #149 + Library reaction: restart + Flux pairs: C8H12O(26), C2H5(35); C8H12O(26), C6H7O(36); +- equation: C8H12O(23) <=> C2H5(35) + C6H7O(36) # Reaction 153 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.669e-03, 0.8975, -0.07551, 7.22e-03] + - [4.076, 1.142, -7.435e-04, -0.014] + - [-0.3909, 0.1947, 0.09514, -5.401e-03] + - [-0.3281, -0.1684, 0.02518, 0.01452] + - [-0.09276, -0.1049, -0.03339, 5.831e-03] + - [1.88e-03, 1.556e-03, -0.02275, -6.039e-03] + note: |- + Reaction index: Chemkin #153; RMG #150 + Library reaction: restart + Flux pairs: C8H12O(23), C2H5(35); C8H12O(23), C6H7O(36); +- equation: NC3H7(24) + 2BF_radical_2(6) <=> C3H6(33) + 2BF(1) # Reaction 154 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #154; RMG #151 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(24) + 2BF_radical_1(4) <=> C3H6(33) + 2BF(1) # Reaction 155 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #155; RMG #152 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(24) + 2BF_radical_3(8) <=> C3H6(33) + 2BF(1) # Reaction 156 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.104} + note: |- + Reaction index: Chemkin #156; RMG #153 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(24) + 2BF_radical_0(2) <=> C3H6(33) + 2BF(1) # Reaction 157 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #157; RMG #154 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(24) + C8H11O(10) <=> C3H6(33) + 2BF(1) # Reaction 158 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #158; RMG #155 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(24) + C8H11O(12) <=> C3H6(33) + 2BF(1) # Reaction 159 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #159; RMG #156 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: NC3H7(24) + C8H11O(14) <=> C3H6(33) + 2BF(1) # Reaction 160 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #160; RMG #157 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(37) <=> C6H7O(36) # Reaction 161 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.438, 2.027, -0.0671, -0.01232] + - [1.235, 0.2908, -6.083e-03, 0.01064] + - [-0.343, 0.1785, -0.03897, -2.423e-03] + - [-0.1751, 0.1311, -0.02809, -3.204e-03] + - [-0.1335, 0.08892, -0.01473, -3.366e-03] + - [-0.08168, 0.05258, -4.888e-03, -3.234e-03] + note: |- + Reaction index: Chemkin #161; RMG #158 + Library reaction: restart + Flux pairs: C6H7O(37), C6H7O(36); +- equation: C5H5O3(38) <=> O2(16) + C5H5O(25) # Reaction 162 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.27, 1.967, -0.02133, -0.01063] + - [0.6155, 0.03021, 0.01959, 9.544e-03] + - [-0.1946, 6.653e-04, 3.564e-04, 1.181e-04] + - [-0.1066, -1.771e-04, -8.962e-05, -5.733e-06] + - [-0.02779, -1.461e-03, -8.55e-04, -3.268e-04] + - [0.02039, -1.092e-03, -6.917e-04, -3.297e-04] + note: |- + Reaction index: Chemkin #162; RMG #159 + Library reaction: restart + Flux pairs: C5H5O3(38), O2(16); C5H5O3(38), C5H5O(25); +- equation: C5H5O3(38) <=> C5H5O3(28) # Reaction 163 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.66, 3.972, -0.01903, -0.01045] + - [22.48, -8.508e-03, -5.793e-03, -3.116e-03] + - [-1.433, 1.954e-03, 1.325e-03, 7.064e-04] + - [-0.5681, 8.053e-03, 5.451e-03, 2.897e-03] + - [-0.2863, 6.877e-03, 4.645e-03, 2.458e-03] + - [-0.06169, 1.934e-03, 1.297e-03, 6.766e-04] + note: |- + Reaction index: Chemkin #163; RMG #160 + Library reaction: restart + Flux pairs: C5H5O3(38), C5H5O3(28); +- equation: C5H5O3(38) <=> C5H5O3(31) # Reaction 164 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.12, 3.997, -2.115e-03, -1.188e-03] + - [23.17, -3.01e-03, -2.095e-03, -1.177e-03] + - [-1.328, -6.235e-04, -4.328e-04, -2.418e-04] + - [-0.2444, 4.778e-04, 3.314e-04, 1.849e-04] + - [-0.236, 4.75e-04, 3.298e-04, 1.844e-04] + - [-0.1067, 4.928e-05, 3.391e-05, 1.863e-05] + note: |- + Reaction index: Chemkin #164; RMG #161 + Library reaction: restart + Flux pairs: C5H5O3(38), C5H5O3(31); +- equation: C5H5O3(31) <=> C5H5O3(28) # Reaction 165 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.54, 3.978, -0.01521, -8.397e-03] + - [26.89, -5.046e-03, -3.462e-03, -1.89e-03] + - [-1.504, 1.15e-03, 7.777e-04, 4.122e-04] + - [-0.47, 5.512e-03, 3.75e-03, 2.013e-03] + - [-0.3867, 4.98e-03, 3.388e-03, 1.82e-03] + - [-0.2337, 1.264e-03, 8.583e-04, 4.591e-04] + note: |- + Reaction index: Chemkin #165; RMG #162 + Library reaction: restart + Flux pairs: C5H5O3(31), C5H5O3(28); +- equation: C6H7O(36) <=> C6H7O(39) # Reaction 166 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.573, 0.4211, -0.1035, 6.434e-03] + - [6.914, 0.7284, -0.1617, 2.074e-03] + - [-0.2789, 0.4832, -0.07504, -0.01266] + - [-0.2112, 0.252, -0.011, -0.01506] + - [-0.1141, 0.102, 0.01414, -8.39e-03] + - [-0.05062, 0.02847, 0.01507, -1.544e-03] + note: |- + Reaction index: Chemkin #166; RMG #163 + Library reaction: restart + Flux pairs: C6H7O(36), C6H7O(39); +- equation: C6H7O(37) <=> C6H7O(39) # Reaction 167 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.515, 0.403, -0.09972, 5.52e-03] + - [7.91, 0.7019, -0.1575, 1.252e-03] + - [-0.1675, 0.4744, -0.07638, -0.01251] + - [-0.1616, 0.2552, -0.01428, -0.0151] + - [-0.147, 0.1086, 0.01194, -8.935e-03] + - [-0.09785, 0.03382, 0.01439, -2.137e-03] + note: |- + Reaction index: Chemkin #167; RMG #164 + Library reaction: restart + Flux pairs: C6H7O(37), C6H7O(39); +- equation: 2BF(1) <=> CH3(29) + C7H9O(40) # Reaction 168 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.08, 0.2082, -0.05633, 3.041e-03] + - [26.81, 0.3795, -0.09882, 3.481e-03] + - [-0.4311, 0.2855, -0.06478, -2.233e-03] + - [-0.232, 0.1726, -0.02705, -6.916e-03] + - [-0.1095, 0.0776, -9.776e-05, -7.865e-03] + - [-0.0429, 0.01946, 0.01094, -5.404e-03] + note: |- + Reaction index: Chemkin #168; RMG #165 + Library reaction: restart + Flux pairs: 2BF(1), CH3(29); 2BF(1), C7H9O(40); +- equation: NC3H7(24) + C5H5O(25) <=> CH3(29) + C7H9O(40) # Reaction 169 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.978, -1.155, -0.06932, 6.003e-03] + - [5.496, 1.133, -0.0133, -0.01135] + - [-0.4256, 0.258, 0.08728, -7.783e-03] + - [-0.3596, -0.1412, 0.03751, 0.01181] + - [-0.1126, -0.1201, -0.02444, 8.313e-03] + - [-3.494e-03, -0.01588, -0.02551, -3.423e-03] + note: |- + Reaction index: Chemkin #169; RMG #166 + Library reaction: restart + Flux pairs: C5H5O(25), C7H9O(40); NC3H7(24), CH3(29); +- equation: C8H12O(26) <=> CH3(29) + C7H9O(40) # Reaction 170 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.681, -0.4689, -0.2097, 0.01441] + - [11.46, 1.96, -0.0894, -0.04078] + - [-0.6633, 0.4898, 0.1416, -0.02808] + - [-0.5214, -0.0854, 0.07739, 0.01182] + - [-0.2354, -0.07032, -3.979e-03, 8.565e-03] + - [-0.08496, 0.0161, -8.122e-03, -2.322e-03] + note: |- + Reaction index: Chemkin #170; RMG #167 + Library reaction: restart + Flux pairs: C8H12O(26), CH3(29); C8H12O(26), C7H9O(40); +- equation: C8H12O(23) <=> CH3(29) + C7H9O(40) # Reaction 171 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1287, 0.8858, -0.07321, 6.736e-03] + - [4.165, 1.143, -3.989e-03, -0.01304] + - [-0.4036, 0.2081, 0.09336, -5.934e-03] + - [-0.3444, -0.1652, 0.02795, 0.01388] + - [-0.09957, -0.109, -0.03191, 6.387e-03] + - [-2.631e-04, -1.373e-03, -0.02362, -5.564e-03] + note: |- + Reaction index: Chemkin #171; RMG #168 + Library reaction: restart + Flux pairs: C8H12O(23), CH3(29); C8H12O(23), C7H9O(40); +- equation: C7H9O(40) <=> C2H4(30) + C5H5O(25) # Reaction 172 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.95, 0.4646, -0.1102, 3.322e-03] + - [5.735, 0.7135, -0.1293, -0.0156] + - [-0.235, 0.3546, -6.782e-03, -0.02931] + - [-0.1523, 0.1314, 0.03548, -0.01703] + - [-0.08369, 0.04701, 0.02697, -2.999e-03] + - [-0.04139, 0.0148, 0.01482, 1.892e-03] + note: |- + Reaction index: Chemkin #172; RMG #169 + Library reaction: restart + Flux pairs: C7H9O(40), C2H4(30); C7H9O(40), C5H5O(25); +- equation: C5H5O3(41) <=> O2(16) + C5H5O(25) # Reaction 173 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.682, 0.3543, -0.4007, -0.03218] + - [2.009, 1.245, 0.1128, -0.06099] + - [-0.1957, 0.1594, 0.1081, 0.01555] + - [-0.1185, 0.05243, 0.04576, 0.01186] + - [-0.05275, 0.02317, 0.01922, 6.612e-03] + - [-0.01561, -0.01104, 1.86e-03, 4.347e-03] + note: |- + Reaction index: Chemkin #173; RMG #170 + Library reaction: restart + Flux pairs: C5H5O3(41), O2(16); C5H5O3(41), C5H5O(25); +- equation: C5H5O3(41) <=> C5H5O3(28) # Reaction 174 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.765, 1.809, -0.3423, -6.713e-03] + - [0.5352, 1.347, 0.02997, -0.07187] + - [-0.6469, 0.4273, 0.07522, -4.361e-03] + - [-0.3305, 0.1616, 0.03995, 6.91e-03] + - [-0.1457, 0.03762, 0.0244, 5.726e-03] + - [-0.03455, -0.02275, 0.01154, 4.426e-03] + note: |- + Reaction index: Chemkin #174; RMG #171 + Library reaction: restart + Flux pairs: C5H5O3(41), C5H5O3(28); +- equation: C5H5O3(41) <=> C5H5O3(31) # Reaction 175 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.22, 3.975, -0.01748, -9.658e-03] + - [23.7, -7.479e-03, -5.141e-03, -2.819e-03] + - [-1.407, 1.371e-03, 9.313e-04, 4.984e-04] + - [-0.4412, 6.727e-03, 4.586e-03, 2.473e-03] + - [-0.3494, 5.832e-03, 3.971e-03, 2.136e-03] + - [-0.1962, 1.33e-03, 8.999e-04, 4.779e-04] + note: |- + Reaction index: Chemkin #175; RMG #172 + Library reaction: restart + Flux pairs: C5H5O3(41), C5H5O3(31); +- equation: C5H5O3(38) <=> C5H5O3(41) # Reaction 176 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.99, 3.962, -0.02625, -0.01439] + - [23.53, -0.01886, -0.01285, -6.924e-03] + - [-1.43, 2.93e-03, 2.011e-03, 1.1e-03] + - [-0.5973, 0.01362, 9.235e-03, 4.924e-03] + - [-0.2605, 0.01086, 7.322e-03, 3.86e-03] + - [-0.02875, 2.586e-03, 1.713e-03, 8.699e-04] + note: |- + Reaction index: Chemkin #176; RMG #173 + Library reaction: restart + Flux pairs: C5H5O3(38), C5H5O3(41); +- equation: O2(16) + CH3(29) (+M) <=> CH3O2(42) (+M) # Reaction 177 + type: falloff + low-P-rate-constant: {A: 6.85e+24, b: -3.0, Ea: 0.0} + high-P-rate-constant: {A: 7.812e+09, b: 0.9, Ea: 0.0} + Troe: {A: 0.6, T3: 1000.0, T1: 70.0, T2: 1700.0} + note: |- + Reaction index: Chemkin #177; RMG #174 + Library reaction: CurranPentane + Flux pairs: O2(16), CH3O2(42); CH3(29), CH3O2(42); +- equation: C8H12O(34) <=> H_rad(19) + C8H11O(14) # Reaction 178 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.13, 0.05616, -0.03193, 0.01253] + - [4.989, 0.1007, -0.05643, 0.02149] + - [-0.08276, 0.0741, -0.0397, 0.01367] + - [-0.07132, 0.04758, -0.02352, 6.561e-03] + - [-0.0408, 0.02882, -0.01272, 2.373e-03] + - [-0.02112, 0.01702, -6.465e-03, 4.004e-04] + note: |- + Reaction index: Chemkin #178; RMG #175 + Library reaction: restart + Flux pairs: C8H12O(34), H_rad(19); C8H12O(34), C8H11O(14); +- equation: H_rad(19) + IC3H7(43) <=> CH3(29) + C2H5(35) # Reaction 179 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #179; RMG #176 + Library reaction: CurranPentane + Flux pairs: IC3H7(43), C2H5(35); H_rad(19), CH3(29); +- equation: hydroperoxyl(17) + C3H6(33) <=> O2(16) + IC3H7(43) # Reaction 180 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.013 atm, A: 1.02e+07, b: 1.16, Ea: 10.273} + - {P: 0.9869 atm, A: 1.31e+20, b: -2.58, Ea: 19.078} + - {P: 9.87 atm, A: 4.14e+28, b: -4.92, Ea: 26.212} + - {P: 98.69 atm, A: 8.87e+22, b: -3.09, Ea: 26.586} + note: |- + Reaction index: Chemkin #180; RMG #177 + Library reaction: CurranPentane + Flux pairs: C3H6(33), IC3H7(43); hydroperoxyl(17), O2(16); +- equation: H_rad(19) + C3H6(33) <=> IC3H7(43) # Reaction 181 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 1.35e+44, b: -10.68, Ea: 8.196} + - {P: 0.04 atm, A: 2.11e+57, b: -14.23, Ea: 15.147} + - {P: 1.0 atm, A: 3.26e+61, b: -14.94, Ea: 20.161} + - {P: 10.0 atm, A: 5.3e+56, b: -13.12, Ea: 20.667} + - {P: 100.0 atm, A: 1.11e+50, b: -10.8, Ea: 20.202} + note: |- + Reaction index: Chemkin #181; RMG #178 + Library reaction: CurranPentane +- equation: H_rad(19) + C3H6(33) <=> IC3H7(43) # Reaction 182 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 2.17e+130, b: -32.58, Ea: 136.14} + - {P: 0.04 atm, A: 2.25e+29, b: -5.84, Ea: 4.242} + - {P: 1.0 atm, A: 1.06e+30, b: -5.63, Ea: 5.613} + - {P: 10.0 atm, A: 6.11e+26, b: -4.44, Ea: 5.182} + - {P: 100.0 atm, A: 2.73e+23, b: -3.26, Ea: 4.597} + note: |- + Reaction index: Chemkin #182; RMG #178 + Library reaction: CurranPentane +- equation: NC3H7(24) <=> IC3H7(43) # Reaction 183 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.763, 0.3876, -0.06742, 2.141e-03] + - [11.31, 0.6358, -0.0876, -5.896e-03] + - [-0.3495, 0.3638, -0.01501, -0.01312] + - [-0.1905, 0.1407, 0.02025, -7.731e-03] + - [-0.07444, 0.02527, 0.01934, 1.98e-04] + - [-0.01735, -0.01148, 7.57e-03, 3.104e-03] + note: |- + Reaction index: Chemkin #183; RMG #179 + Library reaction: restart + Flux pairs: NC3H7(24), IC3H7(43); +- equation: IC3H7(43) + 2BF_radical_2(6) <=> C3H6(33) + 2BF(1) # Reaction 184 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #184; RMG #180 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: IC3H7(43) + 2BF_radical_1(4) <=> C3H6(33) + 2BF(1) # Reaction 185 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #185; RMG #181 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: IC3H7(43) + 2BF_radical_3(8) <=> C3H6(33) + 2BF(1) # Reaction 186 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #186; RMG #182 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: IC3H7(43) + 2BF_radical_0(2) <=> C3H6(33) + 2BF(1) # Reaction 187 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #187; RMG #183 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: IC3H7(43) + C8H11O(10) <=> C3H6(33) + 2BF(1) # Reaction 188 + rate-constant: {A: 2.45171e+27, b: -4.376, Ea: 1.421} + note: |- + Reaction index: Chemkin #188; RMG #184 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 6.0 +- equation: IC3H7(43) + C8H11O(12) <=> C3H6(33) + 2BF(1) # Reaction 189 + rate-constant: {A: 2.45171e+27, b: -4.376, Ea: 1.432} + note: |- + Reaction index: Chemkin #189; RMG #185 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 6.0 +- equation: IC3H7(43) + C8H11O(14) <=> C3H6(33) + 2BF(1) # Reaction 190 + rate-constant: {A: 2.45171e+27, b: -4.376, Ea: 1.445} + note: |- + Reaction index: Chemkin #190; RMG #186 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 6.0 +- equation: PC4H9(44) <=> C2H4(30) + C2H5(35) # Reaction 191 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 3.54e+41, b: -9.46, Ea: 34.528} + - {P: 1.0 atm, A: 1.34e+43, b: -9.52, Ea: 37.667} + - {P: 10.0 atm, A: 5.12e+39, b: -8.15, Ea: 38.474} + - {P: 100.0 atm, A: 2.32e+30, b: -5.12, Ea: 35.92} + note: |- + Reaction index: Chemkin #191; RMG #187 + Library reaction: CurranPentane + Flux pairs: PC4H9(44), C2H4(30); PC4H9(44), C2H5(35); +- equation: H_rad(19) + PC4H9(44) <=> C2H5(35) + C2H5(35) # Reaction 192 + rate-constant: {A: 3.7e+24, b: -2.92, Ea: 12.505} + note: |- + Reaction index: Chemkin #192; RMG #188 + Library reaction: JetSurF2.0 + Flux pairs: PC4H9(44), C2H5(35); H_rad(19), C2H5(35); +- equation: PB8(20) <=> C4H4O(45) + PC4H9(44) # Reaction 193 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.179, 0.4253, -0.07029, -6.756e-04] + - [9.067, 0.7206, -0.09955, -7.876e-03] + - [-0.5003, 0.4369, -0.02096, -0.01577] + - [-0.2834, 0.1851, 0.02782, -0.01259] + - [-0.141, 0.0506, 0.03195, -3.115e-03] + - [-0.06843, 4.592e-03, 0.01804, 2.629e-03] + note: |- + Reaction index: Chemkin #193; RMG #189 + Library reaction: restart + Flux pairs: PB8(20), C4H4O(45); PB8(20), PC4H9(44); +- equation: PB9(21) <=> C4H4O(45) + PC4H9(44) # Reaction 194 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.121, -0.2277, -0.3312, 0.01237] + - [10.63, 1.683, -0.01023, -0.07935] + - [-0.1562, 0.3423, 0.1504, -6.21e-03] + - [-0.2312, 0.02192, 0.07101, 0.0175] + - [-0.1164, 0.03286, 0.0197, 7.552e-03] + - [-0.06166, 0.02169, 8.778e-03, 3.626e-03] + note: |- + Reaction index: Chemkin #194; RMG #190 + Library reaction: restart + Flux pairs: PB9(21), C4H4O(45); PB9(21), PC4H9(44); +- equation: H_rad(19) + 2BF(1) <=> C4H4O(45) + PC4H9(44) # Reaction 195 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.446, -1.284, -0.1017, 3.659e-04] + - [3.325, 0.9902, -0.07169, -0.0203] + - [-5.694e-04, 0.296, 0.07108, -0.01863] + - [-0.1002, -0.01925, 0.06466, 5.922e-03] + - [0.01629, -0.02896, 0.01275, 0.01244] + - [0.01141, 4.097e-03, -3.925e-03, 4.693e-03] + note: |- + Reaction index: Chemkin #195; RMG #191 + Library reaction: restart + Flux pairs: 2BF(1), C4H4O(45); H_rad(19), PC4H9(44); +- equation: 2BF(1) <=> NC3H7(24) + C5H5O(46) # Reaction 196 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.33, 0.4404, -0.1111, 8.044e-03] + - [33.31, 0.593, -0.09952, -0.01476] + - [-0.1977, 0.3788, -0.0439, -0.0157] + - [-0.1537, 0.1474, 0.01226, -0.0152] + - [-0.05711, 0.01864, 0.02804, -7.498e-03] + - [-4.848e-03, -0.02706, 0.02119, -6.079e-05] + note: |- + Reaction index: Chemkin #196; RMG #192 + Library reaction: restart + Flux pairs: 2BF(1), NC3H7(24); 2BF(1), C5H5O(46); +- equation: C5H5O(46) <=> C5H5O(25) # Reaction 197 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6626, 0.8166, -0.1194, 8.975e-03] + - [6.067, 0.832, -0.2025, 8.727e-03] + - [-0.5963, 0.4658, -0.03808, -0.03] + - [-0.3081, 0.1853, 0.02178, -0.01012] + - [-0.1201, 0.04432, 0.01327, -6.296e-06] + - [-0.02954, 1.346e-03, 3.762e-03, -6.81e-04] + note: |- + Reaction index: Chemkin #197; RMG #193 + Library reaction: restart + Flux pairs: C5H5O(46), C5H5O(25); +- equation: NC3H7(24) + C5H5O(25) <=> NC3H7(24) + C5H5O(46) # Reaction 198 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.185, -0.6426, -0.1689, 6.085e-03] + - [10.94, 0.7913, 0.1674, -0.02867] + - [-0.09514, -0.04744, 0.05146, 0.02878] + - [-0.1052, -0.115, -0.04077, 4.562e-03] + - [-0.0226, -0.01389, -0.02193, -0.0114] + - [5.266e-03, 0.02104, 5.58e-03, -3.422e-03] + note: |- + Reaction index: Chemkin #198; RMG #194 + Library reaction: restart + Flux pairs: C5H5O(25), C5H5O(46); NC3H7(24), NC3H7(24); +- equation: C8H12O(26) <=> NC3H7(24) + C5H5O(46) # Reaction 199 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.94, 1.077, -0.2297, 0.01113] + - [15.69, 0.7605, 0.07362, -0.06507] + - [-0.3248, 0.1085, 0.09621, 0.0109] + - [-0.1698, -6.995e-03, 0.02531, 0.02125] + - [-0.117, 0.01348, 1.81e-03, 4.14e-03] + - [-0.07758, 0.01486, 1.958e-03, -1.32e-03] + note: |- + Reaction index: Chemkin #199; RMG #195 + Library reaction: restart + Flux pairs: C8H12O(26), NC3H7(24); C8H12O(26), C5H5O(46); +- equation: C8H12O(23) <=> NC3H7(24) + C5H5O(46) # Reaction 200 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.968, 2.0, 2.876e-06, 2.278e-05] + - [8.601, 2.783e-04, -8.627e-05, -3.506e-05] + - [-0.06926, 1.347e-04, 8.878e-05, -1.182e-05] + - [-0.0133, -2.113e-05, 3.582e-05, 3.257e-05] + - [1.499e-03, -6.122e-05, -2.891e-05, 6.889e-06] + - [1.624e-03, -2.546e-05, -2.779e-05, -1.565e-05] + note: |- + Reaction index: Chemkin #200; RMG #196 + Library reaction: restart + Flux pairs: C8H12O(23), NC3H7(24); C8H12O(23), C5H5O(46); +- equation: C8H12O(47) <=> 2BF(1) # Reaction 201 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-43.34, 2.508, -0.5788, -0.0694] + - [34.31, 1.185, 0.3699, -0.0125] + - [-1.65, 0.1939, 0.1224, 0.03701] + - [-0.2712, -0.1857, -0.04399, 0.01644] + - [-0.01925, 0.05183, -1.82e-03, -0.0137] + - [0.01522, 0.05344, 0.01738, -1.985e-03] + note: |- + Reaction index: Chemkin #201; RMG #197 + Library reaction: restart + Flux pairs: C8H12O(47), 2BF(1); +- equation: NC3H7(24) + C5H5O(25) <=> C8H12O(47) # Reaction 202 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.22, 0.7983, -0.4897, -0.07344] + - [13.88, 1.167, 0.4046, 0.01363] + - [-1.044, 0.06864, 0.08977, 0.04614] + - [-0.137, -0.1671, -0.06105, 2.811e-03] + - [-0.03797, 0.06258, 7.597e-03, -0.01197] + - [-0.02574, 0.03889, 0.02078, 4.382e-03] + note: |- + Reaction index: Chemkin #202; RMG #198 + Library reaction: restart + Flux pairs: NC3H7(24), C8H12O(47); C5H5O(25), C8H12O(47); +- equation: C8H12O(26) <=> C8H12O(47) # Reaction 203 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.611, 0.6404, -0.08746, 1.43e-03] + - [6.069, 1.091, -0.1249, -4.55e-03] + - [-0.7082, 0.6687, -0.02952, -0.01388] + - [-0.4997, 0.2863, 0.02645, -0.01077] + - [-0.2688, 0.08087, 0.02591, -1.27e-03] + - [-0.1291, 0.01762, 6.496e-03, 2.82e-03] + note: |- + Reaction index: Chemkin #203; RMG #199 + Library reaction: restart + Flux pairs: C8H12O(26), C8H12O(47); +- equation: C8H12O(23) <=> C8H12O(47) # Reaction 204 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.12, 3.03, -0.3867, -0.05076] + - [11.5, 0.9335, 0.3076, -4.087e-03] + - [-0.9853, 0.05348, 0.07645, 0.0404] + - [-0.1967, -0.09982, -0.03145, 8.122e-03] + - [-0.02224, 0.04141, 3.784e-03, -8.667e-03] + - [-0.01389, 0.02882, 0.0144, 2.275e-03] + note: |- + Reaction index: Chemkin #204; RMG #200 + Library reaction: restart + Flux pairs: C8H12O(23), C8H12O(47); +- equation: C8H12O(47) <=> C8H12O(34) # Reaction 205 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-52.36, 2.871, -0.4641, -0.07815] + - [37.85, 1.189, 0.4225, 0.02539] + - [-0.7707, 0.04959, 0.08089, 0.04714] + - [-0.05376, -0.1979, -0.06693, 5.836e-03] + - [0.06106, 0.04903, -6.934e-04, -0.01368] + - [0.01124, 0.0345, 0.01653, 2.13e-03] + note: |- + Reaction index: Chemkin #205; RMG #201 + Library reaction: restart + Flux pairs: C8H12O(47), C8H12O(34); +- equation: C8H12O(47) <=> C2H5(35) + C6H7O(36) # Reaction 206 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-47.22, 0.7957, -0.4758, -0.06415] + - [35.93, 1.209, 0.4085, 8.238e-03] + - [-1.124, 0.09798, 0.09594, 0.04407] + - [-0.1397, -0.2065, -0.06386, 9.086e-03] + - [-0.02352, 0.04914, -8.575e-04, -0.01294] + - [-0.02809, 0.04245, 0.01887, 2.185e-03] + note: |- + Reaction index: Chemkin #206; RMG #202 + Library reaction: restart + Flux pairs: C8H12O(47), C2H5(35); C8H12O(47), C6H7O(36); +- equation: C8H12O(47) <=> H_rad(19) + 2BF_radical_2(6) # Reaction 207 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-51.69, 0.898, -0.4396, -0.06225] + - [37.25, 1.175, 0.4071, 0.01522] + - [-0.8072, 0.05009, 0.07912, 0.0448] + - [-0.02477, -0.2072, -0.07081, 4.615e-03] + - [0.02532, 0.05085, 1.659e-04, -0.01323] + - [-0.01852, 0.03913, 0.01904, 3.138e-03] + note: |- + Reaction index: Chemkin #207; RMG #203 + Library reaction: restart + Flux pairs: C8H12O(47), H_rad(19); C8H12O(47), 2BF_radical_2(6); +- equation: C8H12O(47) <=> CH3(29) + C7H9O(40) # Reaction 208 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-47.47, 0.789, -0.4781, -0.06426] + - [36.13, 1.211, 0.4084, 7.787e-03] + - [-1.141, 0.1012, 0.09702, 0.04399] + - [-0.1525, -0.2062, -0.06335, 9.354e-03] + - [-0.02943, 0.04905, -9.088e-04, -0.01292] + - [-0.03053, 0.04265, 0.01884, 2.116e-03] + note: |- + Reaction index: Chemkin #208; RMG #204 + Library reaction: restart + Flux pairs: C8H12O(47), CH3(29); C8H12O(47), C7H9O(40); +- equation: C8H12O(47) <=> H_rad(19) + 2BF_radical_1(4) # Reaction 209 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-51.46, 0.887, -0.4433, -0.06234] + - [37.07, 1.181, 0.4081, 0.01456] + - [-0.8232, 0.05516, 0.08099, 0.04479] + - [-0.02277, -0.2078, -0.07026, 5.138e-03] + - [0.02645, 0.0505, -6.117e-05, -0.01322] + - [-0.0172, 0.03938, 0.01897, 3.022e-03] + note: |- + Reaction index: Chemkin #209; RMG #205 + Library reaction: restart + Flux pairs: C8H12O(47), H_rad(19); C8H12O(47), 2BF_radical_1(4); +- equation: C8H12O(47) <=> H_rad(19) + 2BF_radical_3(8) # Reaction 210 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-48.87, 0.7814, -0.4799, -0.06363] + - [36.12, 1.22, 0.4114, 7.891e-03] + - [-1.074, 0.1062, 0.09893, 0.04409] + - [-0.1239, -0.2074, -0.0631, 9.806e-03] + - [-0.01783, 0.04793, -1.464e-03, -0.01296] + - [-0.02366, 0.04205, 0.0184, 1.956e-03] + note: |- + Reaction index: Chemkin #210; RMG #206 + Library reaction: restart + Flux pairs: C8H12O(47), H_rad(19); C8H12O(47), 2BF_radical_3(8); +- equation: C8H12O(47) <=> H_rad(19) + 2BF_radical_0(2) # Reaction 211 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-51.23, 0.9185, -0.4326, -0.06204] + - [37.35, 1.164, 0.4054, 0.01644] + - [-0.7902, 0.04076, 0.07563, 0.04479] + - [-0.01574, -0.206, -0.07182, 3.631e-03] + - [0.02983, 0.05147, 5.798e-04, -0.01323] + - [-0.01805, 0.03862, 0.01915, 3.349e-03] + note: |- + Reaction index: Chemkin #211; RMG #207 + Library reaction: restart + Flux pairs: C8H12O(47), H_rad(19); C8H12O(47), 2BF_radical_0(2); +- equation: C8H12O(47) <=> H_rad(19) + C8H11O(10) # Reaction 212 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-57.93, 1.204, -0.342, -0.06389] + - [39.64, 0.9099, 0.3471, 0.03313] + - [-0.551, -0.017, 0.04579, 0.04129] + - [0.07591, -0.1643, -0.07374, -8.982e-03] + - [0.07665, 0.04758, 6.746e-03, -9.842e-03] + - [-0.0304, 0.03468, 0.01984, 5.592e-03] + note: |- + Reaction index: Chemkin #212; RMG #208 + Library reaction: restart + Flux pairs: C8H12O(47), H_rad(19); C8H12O(47), C8H11O(10); +- equation: C8H12O(47) <=> H_rad(19) + C8H11O(12) # Reaction 213 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-56.27, 1.201, -0.3432, -0.06384] + - [39.78, 0.914, 0.3482, 0.0329] + - [-0.5137, -0.01713, 0.04596, 0.04138] + - [0.08491, -0.1648, -0.07379, -8.847e-03] + - [0.07924, 0.04779, 6.693e-03, -9.916e-03] + - [-0.02908, 0.03468, 0.01985, 5.581e-03] + note: |- + Reaction index: Chemkin #213; RMG #209 + Library reaction: restart + Flux pairs: C8H12O(47), H_rad(19); C8H12O(47), C8H11O(12); +- equation: C8H12O(47) <=> H_rad(19) + C8H11O(14) # Reaction 214 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-56.26, 1.16, -0.3697, -0.07722] + - [39.82, 0.9388, 0.3635, 0.04022] + - [-0.5032, -0.01093, 0.05011, 0.04347] + - [0.08844, -0.1593, -0.07, -6.853e-03] + - [0.07776, 0.04576, 5.396e-03, -0.01048] + - [-0.03112, 0.03108, 0.01752, 4.455e-03] + note: |- + Reaction index: Chemkin #214; RMG #210 + Library reaction: restart + Flux pairs: C8H12O(47), H_rad(19); C8H12O(47), C8H11O(14); +- equation: C8H12O(47) <=> NC3H7(24) + C5H5O(46) # Reaction 215 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-49.57, 1.162, -0.3381, -0.04845] + - [37.49, 0.9075, 0.3156, 8.897e-03] + - [-0.4242, 0.02481, 0.06222, 0.0404] + - [-7.247e-04, -0.1435, -0.05132, 3.723e-03] + - [0.06113, 0.02588, -4.002e-03, -0.01074] + - [1.203e-03, 0.03248, 0.01442, 1.357e-03] + note: |- + Reaction index: Chemkin #215; RMG #211 + Library reaction: restart + Flux pairs: C8H12O(47), NC3H7(24); C8H12O(47), C5H5O(46); +- equation: C5H5O(48) <=> C5H5O(25) # Reaction 216 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.7939, 1.087, -0.4009, -0.05409] + - [5.153, 0.8497, 0.06087, 0.05088] + - [-0.2447, 0.2878, -0.08451, 0.0253] + - [-0.1092, 0.1621, -0.02077, -0.02008] + - [-0.07019, 0.05237, 0.02427, -0.01555] + - [-0.03946, -7.381e-03, 0.01796, 7.482e-04] + note: |- + Reaction index: Chemkin #216; RMG #212 + Library reaction: restart + Flux pairs: C5H5O(48), C5H5O(25); +- equation: C5H5O(48) <=> C5H5O(46) # Reaction 217 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.821, 1.936, -0.3583, 0.01136] + - [2.669, 0.9776, 0.1347, -0.05407] + - [-0.5848, 0.1914, 0.06581, 0.01196] + - [-0.24, 0.08116, 2.81e-03, 0.012] + - [-0.1271, 0.04979, -2.742e-03, 5.759e-03] + - [-0.05857, 0.01293, 1.429e-03, 3.174e-03] + note: |- + Reaction index: Chemkin #217; RMG #213 + Library reaction: restart + Flux pairs: C5H5O(48), C5H5O(46); +- equation: O2(16) + IC3H7(43) <=> IC3H7O2(49) # Reaction 218 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 7.33e+05, b: 1.33, Ea: -6.346} + - {P: 0.1 atm, A: 2.24e+11, b: -0.105, Ea: -3.698} + - {P: 1.0 atm, A: 1.54e+18, b: -2.02, Ea: -0.499} + - {P: 10.0 atm, A: 6.74e+27, b: -4.85, Ea: 3.78} + - {P: 100.0 atm, A: 1.67e+29, b: -5.15, Ea: 5.036} + note: |- + Reaction index: Chemkin #218; RMG #214 + Library reaction: CurranPentane + Flux pairs: O2(16), IC3H7O2(49); IC3H7(43), IC3H7O2(49); +- equation: IC3H7O2(49) <=> hydroperoxyl(17) + C3H6(33) # Reaction 219 + rate-constant: {A: 1.224e+09, b: 1.28, Ea: 30.0} + note: |- + Reaction index: Chemkin #219; RMG #215 + Library reaction: CurranPentane + Flux pairs: IC3H7O2(49), hydroperoxyl(17); IC3H7O2(49), C3H6(33); +- equation: C5H5O(50) <=> C5H5O(25) # Reaction 220 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.582, -0.867, -0.3504, 0.04804] + - [8.347, 1.522, -0.3429, -0.01915] + - [-0.3374, 0.6252, -0.02976, -0.05563] + - [-0.1667, 0.1651, 0.04587, -0.02057] + - [-0.01209, 0.0287, 0.02269, 4.486e-03] + - [9.276e-03, 4.366e-03, 2.571e-03, 6.115e-03] + note: |- + Reaction index: Chemkin #220; RMG #216 + Library reaction: restart + Flux pairs: C5H5O(50), C5H5O(25); +- equation: C5H5O(50) <=> C5H5O(46) # Reaction 221 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.5183, 0.5584, -0.1857, 0.02948] + - [7.309, 0.8207, -0.2192, 6.524e-03] + - [-0.3766, 0.4193, -0.05773, -0.02545] + - [-0.2445, 0.1746, 5.863e-03, -0.01833] + - [-0.09445, 0.0763, 9.49e-03, -4.632e-03] + - [-0.02917, 0.03858, 3.777e-03, 1.571e-04] + note: |- + Reaction index: Chemkin #221; RMG #217 + Library reaction: restart + Flux pairs: C5H5O(50), C5H5O(46); +- equation: C5H5O(48) <=> C5H5O(50) # Reaction 222 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.886, 1.413, -0.1312, 0.05245] + - [3.125, 0.9504, -0.1738, -0.06509] + - [-0.2561, 0.305, 4.897e-03, 1.943e-03] + - [-0.1516, 0.09677, -1.519e-03, 7.826e-03] + - [-0.08295, 0.04877, -1.83e-03, -3.12e-03] + - [-0.03976, 0.02543, 5.299e-03, -3.499e-03] + note: |- + Reaction index: Chemkin #222; RMG #218 + Library reaction: restart + Flux pairs: C5H5O(48), C5H5O(50); +- equation: CdCCdCCJdO(51) <=> C5H5O(25) # Reaction 223 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.957, -0.8961, -0.2977, 0.03731] + - [12.96, 1.44, -0.2671, -0.02352] + - [-0.1888, 0.5529, -0.01428, -0.03912] + - [-0.02269, 0.1371, 0.02822, -9.444e-03] + - [0.01585, 0.03029, 9.454e-03, 2.765e-03] + - [-0.01322, 0.0107, 1.475e-03, 1.956e-03] + note: |- + Reaction index: Chemkin #223; RMG #219 + Library reaction: restart + Flux pairs: CdCCdCCJdO(51), C5H5O(25); +- equation: C5H5O(46) <=> CdCCdCCJdO(51) # Reaction 224 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.08002, 0.9877, -0.1803, 0.0367] + - [7.144, 0.9041, -0.2141, -0.01741] + - [-0.4387, 0.4037, 2.612e-03, -0.03343] + - [-0.2527, 0.1459, 0.03135, -4.828e-03] + - [-0.1139, 0.05198, 5.285e-03, 1.249e-03] + - [-0.04156, 0.02399, -3.059e-03, -8.248e-04] + note: |- + Reaction index: Chemkin #224; RMG #220 + Library reaction: restart + Flux pairs: C5H5O(46), CdCCdCCJdO(51); +- equation: C5H5O(48) <=> CdCCdCCJdO(51) # Reaction 225 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.921, 1.057, -0.2265, 8.54e-03] + - [2.536, 0.9925, -0.08001, -0.0371] + - [-0.3305, 0.277, -6.224e-04, -3.006e-03] + - [-0.1215, 0.08912, -0.01165, 4.184e-03] + - [-0.07976, 0.05736, -6.074e-03, -3.995e-04] + - [-0.05878, 0.03414, 3.326e-03, -9.158e-04] + note: |- + Reaction index: Chemkin #225; RMG #221 + Library reaction: restart + Flux pairs: C5H5O(48), CdCCdCCJdO(51); +- equation: C5H5O(50) <=> CdCCdCCJdO(51) # Reaction 226 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.866, 2.099, -0.03964, 4.589e-03] + - [-0.4694, 0.1865, -0.06874, 9.193e-03] + - [-0.172, 0.1466, -0.05079, 4.72e-03] + - [-0.09468, 0.09848, -0.02986, 2.901e-04] + - [-0.05368, 0.05644, -0.01333, -2.33e-03] + - [-0.02792, 0.02798, -3.826e-03, -2.793e-03] + note: |- + Reaction index: Chemkin #226; RMG #222 + Library reaction: restart + Flux pairs: C5H5O(50), CdCCdCCJdO(51); +- equation: C8H11O(10) <=> C3H6(33) + C5H5O(25) # Reaction 227 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.01467, -0.1245, -0.543, -0.03199] + - [6.665, 1.409, 0.2844, -0.01638] + - [-0.04357, 0.3618, 0.06311, 3.651e-04] + - [-0.1178, 0.1192, 7.897e-03, -0.01859] + - [-0.1001, 0.03776, 0.03288, -1.546e-03] + - [-0.08877, 2.199e-03, 0.03201, 0.01107] + note: |- + Reaction index: Chemkin #227; RMG #223 + Library reaction: restart + Flux pairs: C8H11O(10), C3H6(33); C8H11O(10), C5H5O(25); +- equation: C3H6(33) + C5H5O(25) <=> C2H4(30) + C6H7O(36) # Reaction 228 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.756, -1.601, -0.3922, -2.109e-03] + - [13.1, 1.079, 0.1778, -0.04179] + - [0.5514, 0.2679, 0.05741, -3.121e-03] + - [0.03071, 0.1524, 0.03783, -8.899e-03] + - [-0.06313, 0.04202, 0.04032, 7.011e-03] + - [-0.06081, -0.02868, 0.01635, 0.01184] + note: |- + Reaction index: Chemkin #228; RMG #224 + Library reaction: restart + Flux pairs: C5H5O(25), C6H7O(36); C3H6(33), C2H4(30); +- equation: O2(16) + C6H7O(39) <=> C6H7O3(52) # Reaction 229 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.99, 0.6201, -0.1333, 2.325e-03] + - [-0.8245, 0.8401, -0.1026, -0.03297] + - [-0.3967, 0.3258, 0.04104, -0.03235] + - [-0.163, 0.08028, 0.05305, -5.609e-03] + - [-0.05772, -6.795e-05, 0.02834, 6.834e-03] + - [-0.0101, -0.02322, 0.01055, 7.691e-03] + note: |- + Reaction index: Chemkin #229; RMG #225 + Library reaction: restart + Flux pairs: O2(16), C6H7O3(52); C6H7O(39), C6H7O3(52); +- equation: 2BF(1) <=> NC3H7(24) + C5H5O(50) # Reaction 230 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.1, -0.8141, -0.5334, -3.784e-03] + - [35.22, 1.77, 0.1055, -0.1159] + - [-0.1018, 0.3554, 0.1155, 0.05751] + - [-0.2869, 0.02436, -9.132e-03, -1.671e-03] + - [-0.07778, 0.03232, 0.02093, -0.01245] + - [-7.912e-03, 7.823e-04, 0.02976, 2.185e-03] + note: |- + Reaction index: Chemkin #230; RMG #226 + Library reaction: restart + Flux pairs: 2BF(1), NC3H7(24); 2BF(1), C5H5O(50); +- equation: PB10(22) <=> H_rad(19) + C8H12O(23) # Reaction 231 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.36, 1.411, -0.2875, -0.0741] + - [25.99, 0.3853, 0.1441, 1.469e-03] + - [-1.619, 0.1374, 0.09093, 0.03889] + - [-0.7208, 0.0511, 0.03656, 0.01974] + - [-0.2566, -4.576e-03, -5.862e-04, 2.168e-03] + - [-0.06563, -0.02171, -0.01166, -3.3e-03] + note: |- + Reaction index: Chemkin #231; RMG #227 + Library reaction: restart + Flux pairs: PB10(22), H_rad(19); PB10(22), C8H12O(23); +- equation: C5H5O3(53) <=> O2(16) + C5H5O(25) # Reaction 232 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.556, 0.01947, -0.4412, -0.06709] + - [3.208, 1.365, 0.04055, -0.05901] + - [-0.1966, 0.2432, 0.1397, 0.02811] + - [-0.1248, 0.07497, 0.05857, 4.873e-03] + - [-0.05865, 0.04451, 0.02538, 4.324e-03] + - [-0.03775, -7.026e-03, 6.332e-03, 7.044e-03] + note: |- + Reaction index: Chemkin #232; RMG #228 + Library reaction: restart + Flux pairs: C5H5O3(53), O2(16); C5H5O3(53), C5H5O(25); +- equation: C5H5O3(53) <=> C5H5O3(28) # Reaction 233 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.076, 1.646, -0.3901, -0.03659] + - [2.08, 1.333, -0.0431, -0.08251] + - [-0.4661, 0.4371, 0.1014, 0.0152] + - [-0.3261, 0.1632, 0.07023, 0.01004] + - [-0.1724, 0.06702, 0.03059, -1.284e-03] + - [-0.06385, 7.756e-04, 9.676e-03, 2.716e-03] + note: |- + Reaction index: Chemkin #233; RMG #229 + Library reaction: restart + Flux pairs: C5H5O3(53), C5H5O3(28); +- equation: C5H5O3(53) <=> C5H5O3(31) # Reaction 234 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.85, 3.97, -0.02077, -0.01146] + - [25.19, -0.0107, -7.345e-03, -4.018e-03] + - [-1.516, 2.749e-03, 1.874e-03, 1.011e-03] + - [-0.4482, 9.473e-03, 6.454e-03, 3.476e-03] + - [-0.3906, 7.561e-03, 5.143e-03, 2.76e-03] + - [-0.2259, 1.486e-03, 1.003e-03, 5.293e-04] + note: |- + Reaction index: Chemkin #234; RMG #230 + Library reaction: restart + Flux pairs: C5H5O3(53), C5H5O3(31); +- equation: C5H5O3(38) <=> C5H5O3(53) # Reaction 235 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.99, 3.959, -0.02785, -0.01512] + - [25.17, -0.02467, -0.01666, -8.827e-03] + - [-1.629, 9.645e-04, 6.852e-04, 3.974e-04] + - [-0.662, 0.01647, 0.01109, 5.83e-03] + - [-0.2496, 0.01477, 9.858e-03, 5.092e-03] + - [-0.0367, 4.763e-03, 3.1e-03, 1.52e-03] + note: |- + Reaction index: Chemkin #235; RMG #231 + Library reaction: restart + Flux pairs: C5H5O3(38), C5H5O3(53); +- equation: C5H5O3(53) <=> C5H5O3(41) # Reaction 236 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.47, 2.479, -0.4264, -0.04585] + - [2.974, 0.8293, 0.1076, -0.03524] + - [-0.5805, 0.2456, 0.079, -3.237e-03] + - [-0.3185, 0.1397, 0.03911, 2.418e-03] + - [-0.1451, 0.04777, 0.01957, 3.091e-03] + - [-0.03231, -0.01163, 5.648e-03, 3.559e-03] + note: |- + Reaction index: Chemkin #236; RMG #232 + Library reaction: restart + Flux pairs: C5H5O3(53), C5H5O3(41); +- equation: H_rad(19) + H_rad(19) + M <=> H2(54) + M # Reaction 237 + type: three-body + rate-constant: {A: 7.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {N2: 0.0, H2O(75): 14.3, H_rad(19): 0.0, H2(54): 0.0, O2(16): 0.0} + note: |- + Reaction index: Chemkin #237; RMG #233 + Library reaction: primaryH2O2 + Flux pairs: H_rad(19), H2(54); H_rad(19), H2(54); +- equation: O2(16) + H_rad(19) + H_rad(19) <=> O2(16) + H2(54) # Reaction 238 + rate-constant: {A: 8.8e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #238; RMG #234 + Library reaction: primaryH2O2 + Flux pairs: O2(16), O2(16); H_rad(19), H2(54); H_rad(19), H2(54); +- equation: H_rad(19) + H_rad(19) + H2(54) <=> H2(54) + H2(54) # Reaction 239 + rate-constant: {A: 1.0e+17, b: -0.6, Ea: 0.0} + note: |- + Reaction index: Chemkin #239; RMG #235 + Library reaction: primaryH2O2 + Flux pairs: H2(54), H2(54); H_rad(19), H2(54); H_rad(19), H2(54); +- equation: N2 + H_rad(19) + H_rad(19) <=> N2 + H2(54) # Reaction 240 + rate-constant: {A: 5.4e+18, b: -1.3, Ea: 0.0} + note: |- + Reaction index: Chemkin #240; RMG #236 + Library reaction: primaryH2O2 + Flux pairs: N2, N2; H_rad(19), H2(54); H_rad(19), H2(54); +- equation: H_rad(19) + H_rad(19) + H_rad(19) <=> H_rad(19) + H2(54) # Reaction 241 + rate-constant: {A: 3.2e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #241; RMG #237 + Library reaction: primaryH2O2 + Flux pairs: H_rad(19), H2(54); H_rad(19), H_rad(19); H_rad(19), H_rad(19); +- equation: O2(16) + H2(54) <=> H_rad(19) + hydroperoxyl(17) # Reaction 242 + rate-constant: {A: 7.4e+05, b: 2.43, Ea: 53.5} + note: |- + Reaction index: Chemkin #242; RMG #238 + Library reaction: primaryH2O2 + Flux pairs: O2(16), hydroperoxyl(17); H2(54), H_rad(19); +- equation: O2(16) + H2(54) <=> OH_rad(18) + OH_rad(18) # Reaction 243 + rate-constant: {A: 2.04e+12, b: 0.44, Ea: 69.155} + note: |- + Reaction index: Chemkin #243; RMG #239 + Library reaction: primaryH2O2 + Flux pairs: O2(16), OH_rad(18); H2(54), OH_rad(18); +- equation: O2(16) + O2(16) + H2(54) <=> hydroperoxyl(17) + hydroperoxyl(17) # Reaction 244 + rate-constant: {A: 2.0e+17, b: 0.0, Ea: 25.83} + note: |- + Reaction index: Chemkin #244; RMG #240 + Library reaction: primaryH2O2 + Flux pairs: O2(16), hydroperoxyl(17); H2(54), hydroperoxyl(17); O2(16), hydroperoxyl(17); +- equation: H_rad(19) + C2H5(35) <=> H2(54) + C2H4(30) # Reaction 245 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #245; RMG #241 + Library reaction: CurranPentane + Flux pairs: C2H5(35), C2H4(30); H_rad(19), H2(54); +- equation: H_rad(19) + IC3H7(43) <=> H2(54) + C3H6(33) # Reaction 246 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #246; RMG #242 + Library reaction: JetSurF2.0 + Flux pairs: IC3H7(43), C3H6(33); H_rad(19), H2(54); +- equation: H_rad(19) + NC3H7(24) <=> H2(54) + C3H6(33) # Reaction 247 + rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #247; RMG #243 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(24), C3H6(33); H_rad(19), H2(54); +- equation: H_rad(19) + 2BF(1) <=> H2(54) + 2BF_radical_2(6) # Reaction 248 + rate-constant: {A: 63.825, b: 3.68, Ea: 4.7} + note: |- + Reaction index: Chemkin #248; RMG #244 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_2(6); H_rad(19), H2(54); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H_rad(19) + 2BF(1) <=> H2(54) + 2BF_radical_1(4) # Reaction 249 + rate-constant: {A: 63.825, b: 3.68, Ea: 4.7} + note: |- + Reaction index: Chemkin #249; RMG #245 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); H_rad(19), H2(54); + Estimated using an average for rate rule [C/H2/NonDeC;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2(54) + 2BF_radical_3(8) <=> H_rad(19) + 2BF(1) # Reaction 250 + rate-constant: {A: 0.0458, b: 4.34, Ea: 22.2} + note: |- + Reaction index: Chemkin #250; RMG #246 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_3(8), 2BF(1); H2(54), H_rad(19); + From training reaction 790 used for H2;C_rad/H/CdCs + Exact match found for rate rule [H2;C_rad/H/CdCs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H_rad(19) + 2BF(1) <=> H2(54) + 2BF_radical_0(2) # Reaction 251 + rate-constant: {A: 8319.12, b: 2.718, Ea: 6.496} + note: |- + Reaction index: Chemkin #251; RMG #247 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); H_rad(19), H2(54); + Estimated using average of templates [C/H3/Cs\OneNonDe;H_rad] + [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: H2(54) + C8H11O(10) <=> H_rad(19) + 2BF(1) # Reaction 252 + rate-constant: {A: 0.01114, b: 4.34, Ea: 10.7} + note: |- + Reaction index: Chemkin #252; RMG #248 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); H2(54), H_rad(19); + From training reaction 803 used for H2;Cd_rad/Cd + Exact match found for rate rule [H2;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2(54) + C8H11O(12) <=> H_rad(19) + 2BF(1) # Reaction 253 + rate-constant: {A: 0.01114, b: 4.34, Ea: 10.7} + note: |- + Reaction index: Chemkin #253; RMG #249 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); H2(54), H_rad(19); + From training reaction 803 used for H2;Cd_rad/Cd + Exact match found for rate rule [H2;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2(54) + C8H11O(14) <=> H_rad(19) + 2BF(1) # Reaction 254 + rate-constant: {A: 0.0238292, b: 4.34, Ea: 7.122} + note: |- + Reaction index: Chemkin #254; RMG #250 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); H2(54), H_rad(19); + Estimated using template [H2;Cd_sec_rad] for rate rule [H2;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(55) <=> 2BF_radical_2(6) # Reaction 255 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.43, 2.168, -0.05861, -4.503e-03] + - [0.2695, 0.409, 0.04962, 0.01508] + - [-0.4778, 0.1206, -0.01347, 0.01451] + - [-0.1986, 0.07268, -0.03829, 0.01448] + - [-0.1131, 0.06965, -0.04262, 3.522e-03] + - [-0.05881, 0.06666, -0.02721, -7.224e-03] + note: |- + Reaction index: Chemkin #255; RMG #251 + Library reaction: restart + Flux pairs: C8H11O(55), 2BF_radical_2(6); +- equation: C8H11O(55) <=> 2BF_radical_0(2) # Reaction 256 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.302, 0.3892, -0.2015, 0.02225] + - [10.82, 1.231, -0.04023, -5.445e-04] + - [-0.2864, 0.5842, -0.09608, -0.01921] + - [-0.4356, 0.3057, -0.04175, -3.125e-03] + - [-0.2893, 0.1551, 0.01333, -0.01061] + - [-0.1243, 0.05606, 0.02527, -0.01417] + note: |- + Reaction index: Chemkin #256; RMG #252 + Library reaction: restart + Flux pairs: C8H11O(55), 2BF_radical_0(2); +- equation: C8H11O(55) <=> 2BF_radical_1(4) # Reaction 257 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.095, 1.866, -0.1782, 1.595e-03] + - [11.67, 0.8249, 7.545e-03, -0.01571] + - [-0.4089, 0.2841, -0.04114, 0.02529] + - [-0.3999, 0.2042, -0.02436, 2.232e-03] + - [-0.2935, 0.1368, 4.638e-03, -0.01149] + - [-0.1364, 0.04865, 9.773e-03, -0.0101] + note: |- + Reaction index: Chemkin #257; RMG #253 + Library reaction: restart + Flux pairs: C8H11O(55), 2BF_radical_1(4); +- equation: C8H11O(55) <=> 2BF_radical_3(8) # Reaction 258 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1588, 0.6427, 0.03452, -2.079e-03] + - [7.92, 0.5121, -0.1581, 0.02122] + - [-0.2264, 0.4023, -0.1153, -2.359e-03] + - [-0.2746, 0.287, -0.04591, -0.0112] + - [-0.2034, 0.1711, -7.191e-03, -0.01721] + - [-0.1043, 0.07845, 7.827e-03, -0.01234] + note: |- + Reaction index: Chemkin #258; RMG #254 + Library reaction: restart + Flux pairs: C8H11O(55), 2BF_radical_3(8); +- equation: C8H11O(12) <=> C8H11O(55) # Reaction 259 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.117, 0.6328, -0.1937, -0.01847] + - [5.143, 1.761, -0.1168, -0.01382] + - [-0.01358, 0.4644, -9.367e-03, 5.494e-03] + - [-0.1928, 0.1139, -0.02122, 6.525e-03] + - [-0.2266, 0.0943, -3.479e-03, -0.01195] + - [-0.1408, 0.06739, 0.01244, -0.01283] + note: |- + Reaction index: Chemkin #259; RMG #255 + Library reaction: restart + Flux pairs: C8H11O(12), C8H11O(55); +- equation: C8H11O(14) <=> C8H11O(55) # Reaction 260 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.07785, 0.6954, 0.015, 0.02499] + - [4.403, 0.6546, -0.205, 0.01851] + - [-0.01489, 0.4764, -0.1255, -7.142e-03] + - [-0.2778, 0.3179, -0.04229, -0.01513] + - [-0.2464, 0.188, -7.486e-04, -0.01817] + - [-0.1326, 0.08448, 0.01303, -0.01224] + note: |- + Reaction index: Chemkin #260; RMG #256 + Library reaction: restart + Flux pairs: C8H11O(14), C8H11O(55); +- equation: C8H11O(55) <=> C3H6(33) + C5H5O(25) # Reaction 261 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.9, -2.387e-03, -0.1728, 9.324e-06] + - [12.71, 0.9429, 5.38e-03, -0.01236] + - [-0.1988, 0.3094, -0.05318, 0.01769] + - [-0.2651, 0.1951, -0.02183, -9.004e-03] + - [-0.1832, 0.1153, 0.01873, -0.01665] + - [-0.08939, 0.02722, 0.02257, -9.925e-03] + note: |- + Reaction index: Chemkin #261; RMG #257 + Library reaction: restart + Flux pairs: C8H11O(55), C3H6(33); C8H11O(55), C5H5O(25); +- equation: H_rad(19) + PB8(20) <=> H2(54) + 2BF(1) # Reaction 262 + rate-constant: {A: 9.04e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #262; RMG #258 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +- equation: H_rad(19) + PB9(21) <=> H2(54) + 2BF(1) # Reaction 263 + rate-constant: {A: 1.19169e+10, b: 0.568, Ea: 0.0} + note: |- + Reaction index: Chemkin #263; RMG #259 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + PB10(22) <=> H2(54) + 2BF(1) # Reaction 264 + rate-constant: {A: 1.19169e+10, b: 0.568, Ea: 0.0} + note: |- + Reaction index: Chemkin #264; RMG #260 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) <=> C8H11O(56) # Reaction 265 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.368, 1.315, -0.2367, -0.01162] + - [1.27, 0.9334, 0.01652, -0.033] + - [-0.427, 0.2903, 0.02149, 0.01425] + - [-0.2466, 0.1631, -0.01458, 0.01088] + - [-0.1319, 0.09276, -0.02128, 2.36e-03] + - [-0.05656, 0.04634, -0.01701, -2.992e-03] + note: |- + Reaction index: Chemkin #265; RMG #261 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H11O(56); +- equation: C8H11O(56) <=> 2BF_radical_3(8) # Reaction 266 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.5838, 0.1557, -0.2126, -0.0504] + - [7.007, 0.838, -0.05821, 0.02751] + - [-0.2729, 0.5781, -0.05493, 5.923e-03] + - [-0.2154, 0.3699, -0.01048, -5.065e-03] + - [-0.1451, 0.1704, 3.429e-03, -0.01024] + - [-0.0879, 0.05555, 6.304e-03, -8.312e-03] + note: |- + Reaction index: Chemkin #266; RMG #262 + Library reaction: restart + Flux pairs: C8H11O(56), 2BF_radical_3(8); +- equation: 2BF_radical_0(2) <=> C8H11O(56) # Reaction 267 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.999, 0.01291, -0.4245, -0.03623] + - [9.567, 1.388, 0.03039, 5.207e-03] + - [-0.4047, 0.6722, -0.05847, -0.01337] + - [-0.3941, 0.3611, -0.01325, 7.532e-04] + - [-0.234, 0.151, 0.0191, -7.779e-03] + - [-0.1078, 0.03383, 0.02177, -0.01235] + note: |- + Reaction index: Chemkin #267; RMG #263 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H11O(56); +- equation: C8H11O(56) <=> 2BF_radical_1(4) # Reaction 268 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.108, 1.494, -0.3892, -0.06421] + - [10.53, 0.9699, 0.06528, -3.39e-03] + - [-0.5021, 0.3847, -2.175e-03, 0.02969] + - [-0.3378, 0.2605, 2.365e-04, 3.244e-03] + - [-0.2261, 0.1327, 9.244e-03, -9.737e-03] + - [-0.1153, 0.02876, 7.782e-03, -8.422e-03] + note: |- + Reaction index: Chemkin #268; RMG #264 + Library reaction: restart + Flux pairs: C8H11O(56), 2BF_radical_1(4); +- equation: C8H11O(12) <=> C8H11O(56) # Reaction 269 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.891, 0.2941, -0.4084, -0.08234] + - [3.953, 1.915, -0.05165, -1.957e-03] + - [-0.3803, 0.538, 0.03024, 0.01008] + - [-0.2074, 0.1621, 3.708e-03, 7.47e-03] + - [-0.182, 0.09378, 1.726e-03, -9.818e-03] + - [-0.1285, 0.05074, 0.01043, -0.01075] + note: |- + Reaction index: Chemkin #269; RMG #265 + Library reaction: restart + Flux pairs: C8H11O(12), C8H11O(56); +- equation: C8H11O(14) <=> C8H11O(56) # Reaction 270 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.861, 0.2725, -0.2216, -0.03788] + - [3.268, 0.8705, -0.1383, 0.0258] + - [-0.3844, 0.6069, -0.07916, -3.346e-03] + - [-0.3059, 0.3822, -0.01327, -0.01264] + - [-0.2072, 0.1834, 5.246e-03, -0.01411] + - [-0.1205, 0.06277, 0.01017, -9.387e-03] + note: |- + Reaction index: Chemkin #270; RMG #266 + Library reaction: restart + Flux pairs: C8H11O(14), C8H11O(56); +- equation: C8H11O(56) <=> C3H6(33) + C5H5O(25) # Reaction 271 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.863, -0.3534, -0.3734, -0.06522] + - [11.59, 1.087, 0.06748, 1.106e-03] + - [-0.3055, 0.3945, -0.01538, 0.02277] + - [-0.2147, 0.2419, 3.146e-03, -6.982e-03] + - [-0.1189, 0.1086, 0.02366, -0.0141] + - [-0.06755, 7.744e-03, 0.01972, -7.908e-03] + note: |- + Reaction index: Chemkin #271; RMG #267 + Library reaction: restart + Flux pairs: C8H11O(56), C3H6(33); C8H11O(56), C5H5O(25); +- equation: C8H11O(55) <=> C8H11O(56) # Reaction 272 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.664, 2.016, -0.02115, -1.319e-03] + - [1.039, 0.2844, -0.09311, 5.483e-03] + - [-0.3899, 0.2235, -0.05036, -9.57e-03] + - [-0.2347, 0.1547, -0.027, -2.793e-03] + - [-0.1375, 0.1077, -0.01815, -1.348e-03] + - [-0.06162, 0.06933, -8.775e-03, -2.435e-03] + note: |- + Reaction index: Chemkin #272; RMG #268 + Library reaction: restart + Flux pairs: C8H11O(55), C8H11O(56); +- equation: C8H11O(10) <=> C8H11O(55) # Reaction 273 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.06339, 1.9, -0.1711, -0.01107] + - [4.073, 0.7567, 0.01566, 2.591e-03] + - [-0.1206, 0.3634, -0.03749, 0.01582] + - [-0.221, 0.1576, -0.03912, 8.939e-03] + - [-0.173, 0.0917, -0.01972, -0.01176] + - [-0.1022, 0.06125, 2.328e-03, -0.01846] + note: |- + Reaction index: Chemkin #273; RMG #269 + Library reaction: restart + Flux pairs: C8H11O(10), C8H11O(55); +- equation: C8H11O(10) <=> C8H11O(56) # Reaction 274 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.005, 1.479, -0.3985, -0.07431] + - [2.941, 0.9398, 0.08464, 0.01204] + - [-0.4757, 0.4732, 3.787e-03, 0.01941] + - [-0.237, 0.2181, -0.01399, 9.142e-03] + - [-0.128, 0.08945, -0.01305, -9.624e-03] + - [-0.08867, 0.04093, 2.533e-03, -0.01581] + note: |- + Reaction index: Chemkin #274; RMG #270 + Library reaction: restart + Flux pairs: C8H11O(10), C8H11O(56); +- equation: C8H11O(10) <=> C2H4(30) + C6H7O(36) # Reaction 275 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.203, 0.1466, -0.3619, -0.01766] + - [5.355, 1.002, 0.07917, -0.01976] + - [0.072, 0.433, 0.05495, -0.01355] + - [-0.09152, 0.1474, 0.0297, -8.507e-03] + - [-0.11, 0.0272, 0.02692, -3.551e-03] + - [-0.09666, -7.963e-04, 0.02389, 2.047e-03] + note: |- + Reaction index: Chemkin #275; RMG #271 + Library reaction: restart + Flux pairs: C8H11O(10), C2H4(30); C8H11O(10), C6H7O(36); +- equation: C8H11O(55) <=> C2H4(30) + C6H7O(36) # Reaction 276 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.312, -1.054, -0.2479, 0.04436] + - [14.2, 1.329, -0.07657, -0.03267] + - [0.3312, 0.6637, -0.06202, -0.03813] + - [-0.2636, 0.3337, 0.01126, -0.01825] + - [-0.2676, 0.103, 0.04888, -0.01271] + - [-0.1358, -6.141e-03, 0.04063, -3.838e-03] + note: |- + Reaction index: Chemkin #276; RMG #272 + Library reaction: restart + Flux pairs: C8H11O(55), C2H4(30); C8H11O(55), C6H7O(36); +- equation: C8H11O(56) <=> C2H4(30) + C6H7O(36) # Reaction 277 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.237, -1.367, -0.4422, -0.01949] + - [13.1, 1.479, -0.01333, -0.02234] + - [0.1892, 0.7342, -0.02091, -0.02961] + - [-0.2272, 0.3726, 0.03844, -0.01351] + - [-0.2035, 0.09244, 0.05218, -9.825e-03] + - [-0.1114, -0.02603, 0.03501, -2.395e-03] + note: |- + Reaction index: Chemkin #277; RMG #273 + Library reaction: restart + Flux pairs: C8H11O(56), C2H4(30); C8H11O(56), C6H7O(36); +- equation: hydroperoxyl(17) + C5H5O(25) <=> hydroperoxyl(17) + C5H5O(46) # Reaction 278 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.71, -0.06035, -0.0405, -0.02117] + - [25.52, 0.03935, 0.02575, 0.01275] + - [0.2989, 6.702e-04, 7.235e-04, 6.632e-04] + - [0.08818, 3.478e-04, 2.415e-04, 1.377e-04] + - [0.02466, 2.95e-04, 1.998e-04, 1.064e-04] + - [6.296e-03, 1.175e-04, 8.178e-05, 4.583e-05] + note: |- + Reaction index: Chemkin #278; RMG #274 + Library reaction: restart + Flux pairs: C5H5O(25), C5H5O(46); hydroperoxyl(17), hydroperoxyl(17); +- equation: C5H5O3(57) <=> O2(16) + C5H5O(25) # Reaction 279 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.767, 0.9787, -0.2252, 1.358e-03] + - [2.049, 0.7819, 0.08162, -0.04465] + - [-0.09954, 0.172, 0.05922, -2.111e-03] + - [-0.0726, 0.02721, 0.03077, 0.01195] + - [-0.07752, -2.414e-03, 0.0134, 7.268e-03] + - [-0.04716, -0.01193, 2.696e-03, 3.254e-03] + note: |- + Reaction index: Chemkin #279; RMG #275 + Library reaction: restart + Flux pairs: C5H5O3(57), O2(16); C5H5O3(57), C5H5O(25); +- equation: C5H5O3(57) <=> C5H5O3(28) # Reaction 280 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.889, 2.686, -0.2311, 0.01129] + - [0.6601, 0.7039, 0.0775, -0.03417] + - [-0.6703, 0.3362, 0.04193, -0.0191] + - [-0.338, 0.1678, 0.01877, -5.894e-04] + - [-0.1806, 0.05036, 0.01191, 4.978e-03] + - [-0.06275, -0.01325, 8.619e-03, 4.67e-03] + note: |- + Reaction index: Chemkin #280; RMG #276 + Library reaction: restart + Flux pairs: C5H5O3(57), C5H5O3(28); +- equation: C5H5O3(57) <=> C5H5O3(31) # Reaction 281 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.04, 3.977, -0.01582, -8.731e-03] + - [25.59, -5.465e-03, -3.747e-03, -2.044e-03] + - [-1.117, 1.522e-03, 1.031e-03, 5.491e-04] + - [-0.4068, 6.093e-03, 4.144e-03, 2.224e-03] + - [-0.4128, 5.37e-03, 3.652e-03, 1.96e-03] + - [-0.2655, 1.335e-03, 9.063e-04, 4.844e-04] + note: |- + Reaction index: Chemkin #281; RMG #277 + Library reaction: restart + Flux pairs: C5H5O3(57), C5H5O3(31); +- equation: C5H5O3(57) <=> C5H5O3(38) # Reaction 282 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.99, 3.972, -0.01948, -0.01069] + - [25.98, -8.896e-03, -6.054e-03, -3.254e-03] + - [-1.23, 2.275e-03, 1.541e-03, 8.199e-04] + - [-0.5964, 8.628e-03, 5.836e-03, 3.096e-03] + - [-0.3321, 7.256e-03, 4.898e-03, 2.588e-03] + - [-0.08698, 2.002e-03, 1.343e-03, 7.006e-04] + note: |- + Reaction index: Chemkin #282; RMG #278 + Library reaction: restart + Flux pairs: C5H5O3(57), C5H5O3(38); +- equation: C5H5O3(57) <=> C5H5O3(41) # Reaction 283 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.435, 2.172, -0.4409, -8.246e-03] + - [2.397, 1.266, 0.1665, -0.0833] + - [-0.1583, 0.3299, 0.08529, 8.474e-04] + - [-0.1723, 0.0999, 0.0432, 0.01516] + - [-0.1161, 4.681e-03, 0.02592, 0.01091] + - [-0.04248, -0.03326, 8.778e-03, 5.73e-03] + note: |- + Reaction index: Chemkin #283; RMG #279 + Library reaction: restart + Flux pairs: C5H5O3(57), C5H5O3(41); +- equation: C5H5O3(57) <=> C5H5O3(53) # Reaction 284 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.887, 1.653, -0.3575, -1.61e-03] + - [3.497, 1.255, -0.02115, -0.0527] + - [-2.69e-03, 0.3804, 0.04191, -0.01188] + - [-0.1476, 0.1446, 0.03406, -4.282e-03] + - [-0.1373, 0.05871, 0.024, -2.087e-03] + - [-0.0751, 6.148e-03, 0.01421, 5.201e-04] + note: |- + Reaction index: Chemkin #284; RMG #280 + Library reaction: restart + Flux pairs: C5H5O3(57), C5H5O3(53); +- equation: 2BF_radical_2(6) <=> CH3(29) + C7H8O(58) # Reaction 285 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1987, 0.9168, 0.1326, -0.02466] + - [10.04, 0.2135, -0.1341, 0.0609] + - [-0.2213, 0.267, -0.09521, 7.876e-03] + - [-0.2586, 0.1775, -0.03014, -3.641e-03] + - [-0.1467, 0.1007, -3.12e-03, -0.01775] + - [-0.0534, 0.03609, 0.01038, -0.01654] + note: |- + Reaction index: Chemkin #285; RMG #281 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), CH3(29); 2BF_radical_2(6), C7H8O(58); +- equation: 2BF_radical_0(2) <=> CH3(29) + C7H8O(58) # Reaction 286 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.344, -0.6788, -0.1552, 0.01212] + - [12.83, 1.131, -0.07112, 0.01517] + - [0.1324, 0.6332, -0.07389, -0.02887] + - [-0.2853, 0.318, 9.827e-03, -0.01283] + - [-0.2088, 0.09911, 0.04181, -0.0154] + - [-0.09825, -5.29e-03, 0.03591, -8.018e-03] + note: |- + Reaction index: Chemkin #286; RMG #282 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), CH3(29); 2BF_radical_0(2), C7H8O(58); +- equation: 2BF_radical_1(4) <=> CH3(29) + C7H8O(58) # Reaction 287 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.307, 0.3249, -0.1047, -0.02246] + - [14.23, 0.861, -0.03955, 8.378e-03] + - [0.2511, 0.3144, -0.03692, 0.01692] + - [-0.1539, 0.1715, 1.691e-03, -4.896e-03] + - [-0.199, 0.09339, 0.02936, -0.01713] + - [-0.1178, 0.01247, 0.02628, -8.837e-03] + note: |- + Reaction index: Chemkin #287; RMG #283 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), CH3(29); 2BF_radical_1(4), C7H8O(58); +- equation: 2BF_radical_3(8) <=> CH3(29) + C7H8O(58) # Reaction 288 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.376, -0.7272, 0.05763, -0.01378] + - [16.69, 0.8201, -0.2643, 0.04736] + - [0.09457, 0.6036, -0.1317, -0.02072] + - [-0.1512, 0.2756, -5.568e-03, -0.02155] + - [-0.1321, 0.09591, 0.02613, -0.01803] + - [-0.08748, 0.02493, 0.01848, -7.744e-03] + note: |- + Reaction index: Chemkin #288; RMG #284 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), CH3(29); 2BF_radical_3(8), C7H8O(58); +- equation: C8H11O(12) <=> CH3(29) + C7H8O(58) # Reaction 289 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6855, -0.2684, -0.1779, -0.05403] + - [7.039, 1.451, -0.03768, 0.02986] + - [0.4594, 0.2437, -7.722e-04, 0.01094] + - [-0.05012, 0.1198, -0.0195, -5.175e-03] + - [-0.1979, 0.1043, 0.01602, -0.02113] + - [-0.133, 0.02788, 0.03266, -0.01215] + note: |- + Reaction index: Chemkin #289; RMG #285 + Library reaction: restart + Flux pairs: C8H11O(12), CH3(29); C8H11O(12), C7H8O(58); +- equation: C8H11O(14) <=> CH3(29) + C7H8O(58) # Reaction 290 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.336, -0.6672, 0.04363, 6.095e-03] + - [6.672, 0.8909, -0.2676, 0.04713] + - [0.1896, 0.6263, -0.1001, -0.03386] + - [-0.207, 0.3201, 6.87e-03, -0.02618] + - [-0.201, 0.1471, 0.02647, -0.01764] + - [-0.1218, 0.03948, 0.02606, -8.231e-03] + note: |- + Reaction index: Chemkin #290; RMG #286 + Library reaction: restart + Flux pairs: C8H11O(14), CH3(29); C8H11O(14), C7H8O(58); +- equation: O2(16) + C7H9O(40) <=> hydroperoxyl(17) + C7H8O(58) # Reaction 291 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.222} + note: |- + Reaction index: Chemkin #291; RMG #287 + Library reaction: restart + Flux pairs: C7H9O(40), C7H8O(58); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: C7H9O(40) <=> H_rad(19) + C7H8O(58) # Reaction 292 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.073, 0.962, -0.2615, 0.01444] + - [11.12, 0.6127, 0.02573, -0.06812] + - [-0.0991, 0.1408, 0.07075, -7.712e-03] + - [-0.1056, 0.06507, 0.03242, 5.725e-03] + - [-0.08711, 0.04974, 0.01575, 1.79e-03] + - [-0.0457, 0.01724, 0.01029, 2.327e-03] + note: |- + Reaction index: Chemkin #292; RMG #288 + Library reaction: restart + Flux pairs: C7H9O(40), H_rad(19); C7H9O(40), C7H8O(58); +- equation: C2H4(30) + C5H5O(25) <=> H_rad(19) + C7H8O(58) # Reaction 293 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.853, -0.7979, -0.2739, -0.01396] + - [10.62, 0.527, 0.0898, -0.05466] + - [0.342, 0.06681, 0.06185, 0.01504] + - [0.1023, 0.04117, 0.02313, 9.32e-03] + - [0.04828, 0.04456, 0.0156, 1.302e-03] + - [0.01405, 0.01597, 9.413e-03, 2.55e-03] + note: |- + Reaction index: Chemkin #293; RMG #289 + Library reaction: restart + Flux pairs: C5H5O(25), C7H8O(58); C2H4(30), H_rad(19); +- equation: C3H6(33) + C5H5O(25) <=> CH3(29) + C7H8O(58) # Reaction 294 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.622, -1.4, -0.05145, -0.02769] + - [13.15, 0.8607, -0.01352, 0.03809] + - [0.4909, 0.2628, -0.06565, 4.275e-03] + - [0.01613, 0.1294, 1.131e-03, -0.01899] + - [-0.05179, 0.0552, 0.03659, -0.01519] + - [-0.04789, -8.461e-03, 0.02608, -4.334e-03] + note: |- + Reaction index: Chemkin #294; RMG #290 + Library reaction: restart + Flux pairs: C5H5O(25), C7H8O(58); C3H6(33), CH3(29); +- equation: C8H11O(10) <=> CH3(29) + C7H8O(58) # Reaction 295 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.479, 0.556, -0.06299, -0.05317] + - [6.494, 0.6507, -0.02354, 0.06636] + - [0.2288, 0.377, -0.05504, 5.498e-03] + - [-0.08588, 0.1456, -0.01568, -0.01051] + - [-0.09892, 0.05296, 0.01143, -0.02174] + - [-0.08304, 0.01622, 0.02584, -0.01463] + note: |- + Reaction index: Chemkin #295; RMG #291 + Library reaction: restart + Flux pairs: C8H11O(10), CH3(29); C8H11O(10), C7H8O(58); +- equation: C8H11O(55) <=> CH3(29) + C7H8O(58) # Reaction 296 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.078, 0.5321, 0.05649, 0.01951] + - [10.72, 0.3777, -0.1429, 0.01068] + - [-0.0939, 0.2841, -0.09765, -5.204e-03] + - [-0.2409, 0.1955, -0.03417, -0.01071] + - [-0.1845, 0.1122, 2.673e-03, -0.01671] + - [-0.08648, 0.04108, 0.0155, -0.01322] + note: |- + Reaction index: Chemkin #296; RMG #292 + Library reaction: restart + Flux pairs: C8H11O(55), CH3(29); C8H11O(55), C7H8O(58); +- equation: C8H11O(56) <=> CH3(29) + C7H8O(58) # Reaction 297 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1584, 0.1032, -0.1736, -0.04458] + - [9.682, 0.566, -0.07213, 0.01794] + - [-0.1744, 0.3981, -0.05039, -4.523e-04] + - [-0.1845, 0.2537, -4.566e-03, -7.675e-03] + - [-0.1218, 0.1056, 9.52e-03, -0.01281] + - [-0.06653, 0.01883, 0.01345, -0.0105] + note: |- + Reaction index: Chemkin #297; RMG #293 + Library reaction: restart + Flux pairs: C8H11O(56), CH3(29); C8H11O(56), C7H8O(58); +- equation: 2BF(1) <=> CHCHO(59) + C#CCCCC(60) # Reaction 298 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.65, 0.4766, -0.123, 9.449e-03] + - [33.82, 0.5816, -0.09015, -0.0178] + - [-0.1813, 0.3762, -0.04178, -0.01616] + - [-0.162, 0.1379, 0.0148, -0.01501] + - [-0.06236, 0.0132, 0.02834, -6.858e-03] + - [-6.933e-03, -0.02901, 0.02045, 5.268e-04] + note: |- + Reaction index: Chemkin #298; RMG #294 + Library reaction: restart + Flux pairs: 2BF(1), CHCHO(59); 2BF(1), C#CCCCC(60); +- equation: NC3H7(24) + C5H5O(25) <=> CHCHO(59) + C#CCCCC(60) # Reaction 299 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.454, -0.6196, -0.1765, 3.348e-03] + - [11.43, 0.749, 0.1764, -0.0255] + - [-0.06111, -0.02556, 0.04878, 0.02825] + - [-0.1051, -0.1125, -0.0381, 4.573e-03] + - [-0.03536, -0.01799, -0.02223, -0.01094] + - [2.276e-04, 0.01843, 4.191e-03, -3.612e-03] + note: |- + Reaction index: Chemkin #299; RMG #295 + Library reaction: restart + Flux pairs: C5H5O(25), C#CCCCC(60); NC3H7(24), CHCHO(59); +- equation: C8H12O(26) <=> CHCHO(59) + C#CCCCC(60) # Reaction 300 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.26, 1.107, -0.2316, 8.405e-03] + - [16.2, 0.7495, 0.08332, -0.06422] + - [-0.2922, 0.09316, 0.09328, 0.01445] + - [-0.1736, -0.01218, 0.02108, 0.02107] + - [-0.1229, 0.0134, 9.396e-04, 3.059e-03] + - [-0.08133, 0.01556, 2.447e-03, -1.579e-03] + note: |- + Reaction index: Chemkin #300; RMG #296 + Library reaction: restart + Flux pairs: C8H12O(26), CHCHO(59); C8H12O(26), C#CCCCC(60); +- equation: C8H12O(23) <=> CHCHO(59) + C#CCCCC(60) # Reaction 301 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.265, 2.0, -7.121e-06, 2.861e-05] + - [9.113, 2.833e-04, -7.509e-05, -4.492e-05] + - [-0.05772, 1.368e-04, 8.569e-05, -7.644e-06] + - [-0.01533, -1.767e-05, 3.741e-05, 3.222e-05] + - [-5.523e-03, -5.714e-05, -2.671e-05, 7.028e-06] + - [-1.988e-03, -2.942e-05, -2.783e-05, -1.472e-05] + note: |- + Reaction index: Chemkin #301; RMG #297 + Library reaction: restart + Flux pairs: C8H12O(23), CHCHO(59); C8H12O(23), C#CCCCC(60); +- equation: C8H12O(47) <=> CHCHO(59) + C#CCCCC(60) # Reaction 302 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-47.64, 1.182, -0.3321, -0.04911] + - [37.74, 0.8922, 0.3131, 0.01072] + - [-0.4093, 0.01632, 0.05862, 0.04021] + - [-9.206e-04, -0.1408, -0.05214, 2.355e-03] + - [0.0598, 0.02687, -3.097e-03, -0.01052] + - [-2.274e-03, 0.03219, 0.01474, 1.73e-03] + note: |- + Reaction index: Chemkin #302; RMG #298 + Library reaction: restart + Flux pairs: C8H12O(47), CHCHO(59); C8H12O(47), C#CCCCC(60); +- equation: H_rad(19) + CHCHO(59) <=> H_rad(19) + CH2CO(61) # Reaction 303 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #303; RMG #299 + Library reaction: NOx2018 + Flux pairs: CHCHO(59), CH2CO(61); H_rad(19), H_rad(19); +- equation: CHCHO(59) <=> CH2CO(61) # Reaction 304 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.145, 1.858, -0.08541, -0.03492] + - [1.309, 0.1074, 0.05972, 0.02176] + - [-0.05688, 6.121e-04, 6.715e-04, 1.806e-03] + - [-0.02009, 3.067e-03, 5.437e-04, 1.993e-04] + - [-0.03117, 4.75e-03, 1.761e-03, 6.834e-04] + - [-0.03187, 3.205e-03, 1.199e-03, 5.841e-04] + note: |- + Reaction index: Chemkin #304; RMG #300 + Library reaction: restart + Flux pairs: CHCHO(59), CH2CO(61); +- equation: C7H9O(40) + 2BF_radical_2(6) <=> C7H8O(58) + 2BF(1) # Reaction 305 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #305; RMG #301 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); C7H9O(40), C7H8O(58); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C7H9O(40) + 2BF_radical_1(4) <=> C7H8O(58) + 2BF(1) # Reaction 306 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #306; RMG #302 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); C7H9O(40), C7H8O(58); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C7H9O(40) + 2BF_radical_3(8) <=> C7H8O(58) + 2BF(1) # Reaction 307 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.166} + note: |- + Reaction index: Chemkin #307; RMG #303 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); C7H9O(40), C7H8O(58); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C7H9O(40) + 2BF_radical_0(2) <=> C7H8O(58) + 2BF(1) # Reaction 308 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #308; RMG #304 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); C7H9O(40), C7H8O(58); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: C7H9O(40) + C8H11O(10) <=> C7H8O(58) + 2BF(1) # Reaction 309 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #309; RMG #305 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); C7H9O(40), C7H8O(58); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C7H9O(40) + C8H11O(12) <=> C7H8O(58) + 2BF(1) # Reaction 310 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #310; RMG #306 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); C7H9O(40), C7H8O(58); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C7H9O(40) + C8H11O(14) <=> C7H8O(58) + 2BF(1) # Reaction 311 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #311; RMG #307 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); C7H9O(40), C7H8O(58); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C7H8O(62) <=> C7H8O(58) # Reaction 312 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.003, 0.8818, -0.17, 2.068e-03] + - [2.794, 0.9237, -0.04167, -0.04633] + - [-0.2963, 0.2173, 0.065, -9.037e-03] + - [-0.1229, 0.03176, 0.02763, 0.01242] + - [-0.08617, 0.02842, 2.697e-03, 7.204e-03] + - [-0.06437, 0.02511, 1.016e-04, 2.363e-03] + note: |- + Reaction index: Chemkin #312; RMG #308 + Library reaction: restart + Flux pairs: C7H8O(62), C7H8O(58); +- equation: C7H8O(63) <=> C7H8O(58) # Reaction 313 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.597, 1.859, -0.1881, -0.05258] + - [-0.5859, 0.502, 0.0632, 0.02541] + - [-0.4125, 0.1733, -0.03411, 6.444e-03] + - [-0.2575, 0.1393, -4.931e-03, -3.935e-03] + - [-0.1604, 0.09165, 0.01534, -4.134e-04] + - [-0.1021, 0.04035, 0.01171, 6.389e-04] + note: |- + Reaction index: Chemkin #313; RMG #309 + Library reaction: restart + Flux pairs: C7H8O(63), C7H8O(58); +- equation: C7H8O(63) <=> C7H8O(62) # Reaction 314 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.616, 3.242, 0.01739, -0.08958] + - [-0.7063, -0.06011, 0.1575, 0.05669] + - [-0.2273, 0.09989, -0.09147, 0.03173] + - [-0.2247, 0.1785, -0.05165, -0.01132] + - [-0.1726, 0.1038, 1.04e-03, -0.01225] + - [-0.08935, 0.03512, 6.172e-03, -2.999e-03] + note: |- + Reaction index: Chemkin #314; RMG #310 + Library reaction: restart + Flux pairs: C7H8O(63), C7H8O(62); +- equation: C7H8O(64) <=> C7H8O(58) # Reaction 315 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.884, 1.745, -0.204, -0.05714] + - [0.5058, 0.4144, 0.07821, 0.01964] + - [-0.3885, 0.1336, -0.01538, 0.01237] + - [-0.2445, 0.114, -6.062e-03, 8.325e-04] + - [-0.137, 0.08404, 7.098e-03, 7.346e-04] + - [-0.06828, 0.04229, 6.467e-03, 5.025e-04] + note: |- + Reaction index: Chemkin #315; RMG #311 + Library reaction: restart + Flux pairs: C7H8O(64), C7H8O(58); +- equation: C7H8O(64) <=> C7H8O(62) # Reaction 316 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.975, 3.206, -0.01145, -0.0975] + - [0.3315, -0.1285, 0.1936, 0.04019] + - [-0.2819, -4.314e-04, -0.03871, 0.0443] + - [-0.2489, 0.1125, -0.04022, 8.493e-03] + - [-0.1673, 0.08663, -7.076e-03, -4.268e-03] + - [-0.06745, 0.03758, 7.476e-04, -4.046e-03] + note: |- + Reaction index: Chemkin #316; RMG #312 + Library reaction: restart + Flux pairs: C7H8O(64), C7H8O(62); +- equation: C7H8O(63) <=> C7H8O(64) # Reaction 317 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.469, 3.53, 0.08078, -0.03816] + - [1.216, -0.2744, 0.01334, 5.823e-03] + - [0.276, 0.3289, -0.09987, 0.03342] + - [-0.3268, 0.2468, -0.04277, -0.01941] + - [-0.1844, 0.05344, 8.966e-03, -0.02174] + - [-0.01806, 0.01186, 7.165e-03, 5.378e-03] + note: |- + Reaction index: Chemkin #317; RMG #313 + Library reaction: restart + Flux pairs: C7H8O(63), C7H8O(64); +- equation: 2BF(1) <=> NC3H7(24) + CdCCdCCJdO(51) # Reaction 318 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.47, -1.582, -0.2409, 5.837e-03] + - [31.46, 0.8216, -0.3326, -0.01517] + - [0.6052, 0.6832, -0.04357, -0.04128] + - [-0.4013, 0.3625, 0.1194, -0.0148] + - [-0.2678, 0.05636, 0.08662, 0.02049] + - [-0.03871, -0.04844, -1.405e-03, 0.01416] + note: |- + Reaction index: Chemkin #318; RMG #314 + Library reaction: restart + Flux pairs: 2BF(1), NC3H7(24); 2BF(1), CdCCdCCJdO(51); +- equation: O2(16) + C7H8O(62) <=> O2(16) + C7H8O(63) # Reaction 319 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.18, -2.013e-06, -1.404e-06, -7.928e-07] + - [29.53, 1.347e-06, 9.402e-07, 5.308e-07] + - [0.1411, -3.712e-08, -2.59e-08, -1.462e-08] + - [0.03843, 4.204e-09, 2.934e-09, 1.656e-09] + - [0.01486, 4.147e-09, 2.894e-09, 1.634e-09] + - [6.268e-03, 8.035e-10, 5.607e-10, 3.165e-10] + note: |- + Reaction index: Chemkin #319; RMG #315 + Library reaction: restart + Flux pairs: C7H8O(62), C7H8O(63); O2(16), O2(16); +- equation: O2(16) + C7H8O(62) <=> O2(16) + C7H8O(64) # Reaction 320 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.25, -2.012e-06, -1.404e-06, -7.928e-07] + - [32.5, 1.347e-06, 9.401e-07, 5.307e-07] + - [0.4988, -3.715e-08, -2.592e-08, -1.464e-08] + - [0.07749, 4.208e-09, 2.936e-09, 1.658e-09] + - [0.01472, 4.151e-09, 2.897e-09, 1.635e-09] + - [4.981e-03, 8.044e-10, 5.613e-10, 3.169e-10] + note: |- + Reaction index: Chemkin #320; RMG #316 + Library reaction: restart + Flux pairs: C7H8O(62), C7H8O(64); O2(16), O2(16); +- equation: 2BF_radical_3(8) <=> C2H5(35) + C6H6O(65) # Reaction 321 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.608, 0.2313, -0.05526, 2.486e-03] + - [11.78, 0.4193, -0.09481, 2.082e-03] + - [-0.232, 0.3105, -0.05728, -3.987e-03] + - [-0.1828, 0.1851, -0.01863, -8.133e-03] + - [-0.1025, 0.08589, 5.162e-03, -7.652e-03] + - [-0.049, 0.02913, 0.01162, -4.011e-03] + note: |- + Reaction index: Chemkin #321; RMG #317 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C2H5(35); 2BF_radical_3(8), C6H6O(65); +- equation: 2BF_radical_0(2) <=> C2H5(35) + C6H6O(65) # Reaction 322 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.961, -1.203, -0.1829, 0.01838] + - [9.854, 1.189, -0.1949, -9.929e-03] + - [-0.1043, 0.6849, -0.03297, -0.03291] + - [-0.4708, 0.3061, 0.03603, -0.02076] + - [-0.2312, 0.085, 0.04579, -5.353e-03] + - [-0.04848, 1.831e-04, 0.02811, 3.132e-03] + note: |- + Reaction index: Chemkin #322; RMG #318 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C2H5(35); 2BF_radical_0(2), C6H6O(65); +- equation: 2BF_radical_1(4) <=> C2H5(35) + C6H6O(65) # Reaction 323 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.768, -0.5656, -0.4043, -0.04302] + - [13.63, 1.092, 0.01004, -0.01411] + - [0.1485, 0.4827, -6.982e-03, 6.812e-03] + - [-0.1891, 0.3129, 0.03395, -0.02038] + - [-0.2394, 0.1166, 0.05642, -0.01606] + - [-0.1334, -0.01794, 0.03208, 3.972e-03] + note: |- + Reaction index: Chemkin #323; RMG #319 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C2H5(35); 2BF_radical_1(4), C6H6O(65); +- equation: 2BF_radical_2(6) <=> C2H5(35) + C6H6O(65) # Reaction 324 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.08287, 0.02077, -0.1823, -0.0501] + - [8.523, 0.5208, -0.04552, 0.02272] + - [-0.1844, 0.3707, -0.04934, 5.676e-03] + - [-0.2092, 0.2573, -0.01572, -2.79e-03] + - [-0.1549, 0.1209, -3.226e-03, -0.01036] + - [-0.0767, 0.03298, 5.852e-03, -0.01105] + note: |- + Reaction index: Chemkin #324; RMG #320 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C2H5(35); 2BF_radical_2(6), C6H6O(65); +- equation: C8H11O(12) <=> C2H5(35) + C6H6O(65) # Reaction 325 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.8301, -1.641, -0.4303, -0.03047] + - [6.505, 1.913, -0.05748, -0.01105] + - [0.1659, 0.6142, 0.02122, -0.02411] + - [-0.2553, 0.2743, 0.0463, -0.02388] + - [-0.2742, 0.07684, 0.05667, -5.04e-03] + - [-0.119, -0.01201, 0.0313, 8.084e-03] + note: |- + Reaction index: Chemkin #325; RMG #321 + Library reaction: restart + Flux pairs: C8H11O(12), C2H5(35); C8H11O(12), C6H6O(65); +- equation: C8H11O(14) <=> C2H5(35) + C6H6O(65) # Reaction 326 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.17, -1.335, -0.2181, -0.01937] + - [6.174, 1.367, -0.1417, 0.02474] + - [0.2206, 0.7176, -0.05051, -0.03047] + - [-0.2818, 0.2825, 0.02347, -0.02702] + - [-0.2745, 0.07856, 0.03087, -6.63e-03] + - [-0.1107, 0.02636, 0.02031, 3.946e-03] + note: |- + Reaction index: Chemkin #326; RMG #322 + Library reaction: restart + Flux pairs: C8H11O(14), C2H5(35); C8H11O(14), C6H6O(65); +- equation: O2(16) + C6H7O(36) <=> hydroperoxyl(17) + C6H6O(65) # Reaction 327 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #327; RMG #323 + Library reaction: restart + Flux pairs: C6H7O(36), C6H6O(65); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: C6H7O(36) <=> H_rad(19) + C6H6O(65) # Reaction 328 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.135, 0.3457, -0.1165, 0.01871] + - [9.947, 0.4738, -0.1145, -5.091e-03] + - [-0.1453, 0.2754, -0.03094, -0.01915] + - [-0.1434, 0.1674, -3.053e-03, -0.01416] + - [-0.0901, 0.07771, 0.01521, -0.01004] + - [-0.03701, 0.01253, 0.02074, -3.665e-03] + note: |- + Reaction index: Chemkin #328; RMG #324 + Library reaction: restart + Flux pairs: C6H7O(36), H_rad(19); C6H7O(36), C6H6O(65); +- equation: C6H7O(37) <=> H_rad(19) + C6H6O(65) # Reaction 329 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.278, 0.3313, -0.1132, 0.01858] + - [10.99, 0.459, -0.1143, -4.526e-03] + - [-0.02459, 0.2737, -0.03642, -0.01784] + - [-0.08033, 0.1678, -8.245e-03, -0.01345] + - [-0.1133, 0.08189, 0.01077, -0.01017] + - [-0.08055, 0.01873, 0.0188, -5.163e-03] + note: |- + Reaction index: Chemkin #329; RMG #325 + Library reaction: restart + Flux pairs: C6H7O(37), H_rad(19); C6H7O(37), C6H6O(65); +- equation: O2(16) + C6H7O(39) <=> hydroperoxyl(17) + C6H6O(65) # Reaction 330 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 23.068} + note: |- + Reaction index: Chemkin #330; RMG #326 + Library reaction: restart + Flux pairs: C6H7O(39), C6H6O(65); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: C6H7O(39) <=> H_rad(19) + C6H6O(65) # Reaction 331 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.183, 0.1789, -0.05017, 3.559e-03] + - [15.23, 0.3229, -0.0875, 4.339e-03] + - [-0.07189, 0.2344, -0.05626, -1.23e-03] + - [-0.08795, 0.1318, -0.02303, -5.254e-03] + - [-0.04762, 0.05502, -2.236e-03, -5.474e-03] + - [-0.01932, 0.01649, 4.405e-03, -3.401e-03] + note: |- + Reaction index: Chemkin #331; RMG #327 + Library reaction: restart + Flux pairs: C6H7O(39), H_rad(19); C6H7O(39), C6H6O(65); +- equation: C3H6(33) + C5H5O(25) <=> C2H5(35) + C6H6O(65) # Reaction 332 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.141, -2.241, -0.355, -0.05352] + - [12.53, 1.121, 0.03985, 0.01591] + - [0.3775, 0.4467, -0.02435, -6.724e-03] + - [-0.03502, 0.2724, 0.04748, -0.0339] + - [-0.09827, 0.07052, 0.06725, -8.768e-03] + - [-0.0647, -0.04398, 0.02528, 0.01236] + note: |- + Reaction index: Chemkin #332; RMG #328 + Library reaction: restart + Flux pairs: C5H5O(25), C6H6O(65); C3H6(33), C2H5(35); +- equation: hydroperoxyl(17) + C6H6O(65) <=> C6H7O3(52) # Reaction 333 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.144, 0.9991, -0.2491, 0.01056] + - [2.739, 0.6876, 0.03607, -0.07067] + - [7.221e-03, 0.1388, 0.0871, -4.48e-03] + - [-0.05487, 0.05656, 0.03136, 0.01076] + - [-0.03732, 0.01179, 0.01256, 7.019e-03] + - [-5.344e-03, -0.01515, 2.526e-03, 5.745e-03] + note: |- + Reaction index: Chemkin #333; RMG #329 + Library reaction: restart + Flux pairs: hydroperoxyl(17), C6H7O3(52); C6H6O(65), C6H7O3(52); +- equation: C8H11O(56) <=> C2H5(35) + C6H6O(65) # Reaction 334 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.625, 0.2407, -0.05832, 1.238e-03] + - [7.899, 0.4388, -0.1074, -1.269e-03] + - [-0.2108, 0.3476, -0.07438, -7.586e-03] + - [-0.1849, 0.2322, -0.03462, -0.01256] + - [-0.1124, 0.125, -2.221e-03, -0.01349] + - [-0.05509, 0.0476, 0.01504, -0.0101] + note: |- + Reaction index: Chemkin #334; RMG #330 + Library reaction: restart + Flux pairs: C8H11O(56), C2H5(35); C8H11O(56), C6H6O(65); +- equation: C8H11O(10) <=> C2H5(35) + C6H6O(65) # Reaction 335 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.904, -1.115, -0.2746, -0.01747] + - [5.557, 1.418, -0.1568, 1.942e-04] + - [0.02412, 0.6831, 0.01161, -0.03024] + - [-0.284, 0.3323, 0.07154, -0.02234] + - [-0.1837, 0.03889, 0.05157, -1.1e-03] + - [-0.08316, -0.03126, 0.0191, 3.757e-03] + note: |- + Reaction index: Chemkin #335; RMG #331 + Library reaction: restart + Flux pairs: C8H11O(10), C2H5(35); C8H11O(10), C6H6O(65); +- equation: C8H11O(55) <=> C2H5(35) + C6H6O(65) # Reaction 336 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.529, 0.2, -0.0694, -2.436e-03] + - [8.999, 0.4126, -0.1045, -1.627e-03] + - [-0.07691, 0.3406, -0.06867, -4.805e-03] + - [-0.208, 0.2326, -0.03355, -9.97e-03] + - [-0.1818, 0.1277, -4.959e-03, -0.0116] + - [-0.09168, 0.0509, 0.01147, -9.307e-03] + note: |- + Reaction index: Chemkin #336; RMG #332 + Library reaction: restart + Flux pairs: C8H11O(55), C2H5(35); C8H11O(55), C6H6O(65); +- equation: C6H7O(36) + 2BF_radical_2(6) <=> C6H6O(65) + 2BF(1) # Reaction 337 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #337; RMG #333 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(36), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(39) + 2BF_radical_2(6) <=> C6H6O(65) + 2BF(1) # Reaction 338 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #338; RMG #334 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); C6H7O(39), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(36) + 2BF_radical_1(4) <=> C6H6O(65) + 2BF(1) # Reaction 339 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #339; RMG #335 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(36), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(39) + 2BF_radical_1(4) <=> C6H6O(65) + 2BF(1) # Reaction 340 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #340; RMG #336 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); C6H7O(39), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(36) + 2BF_radical_3(8) <=> C6H6O(65) + 2BF(1) # Reaction 341 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #341; RMG #337 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(36), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(39) + 2BF_radical_3(8) <=> C6H6O(65) + 2BF(1) # Reaction 342 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #342; RMG #338 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); C6H7O(39), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(36) + 2BF_radical_0(2) <=> C6H6O(65) + 2BF(1) # Reaction 343 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #343; RMG #339 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(36), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(39) + 2BF_radical_0(2) <=> C6H6O(65) + 2BF(1) # Reaction 344 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #344; RMG #340 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); C6H7O(39), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(36) + C8H11O(10) <=> C6H6O(65) + 2BF(1) # Reaction 345 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #345; RMG #341 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); C6H7O(36), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(39) + C8H11O(10) <=> C6H6O(65) + 2BF(1) # Reaction 346 + rate-constant: {A: 1.22585e+27, b: -4.376, Ea: 2.861} + note: |- + Reaction index: Chemkin #346; RMG #342 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); C6H7O(39), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(36) + C8H11O(12) <=> C6H6O(65) + 2BF(1) # Reaction 347 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #347; RMG #343 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); C6H7O(36), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(39) + C8H11O(12) <=> C6H6O(65) + 2BF(1) # Reaction 348 + rate-constant: {A: 1.22585e+27, b: -4.376, Ea: 2.878} + note: |- + Reaction index: Chemkin #348; RMG #344 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); C6H7O(39), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H7O(36) + C8H11O(14) <=> C6H6O(65) + 2BF(1) # Reaction 349 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #349; RMG #345 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); C6H7O(36), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(39) + C8H11O(14) <=> C6H6O(65) + 2BF(1) # Reaction 350 + rate-constant: {A: 1.22585e+27, b: -4.376, Ea: 2.897} + note: |- + Reaction index: Chemkin #350; RMG #346 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); C6H7O(39), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H6O(66) <=> C6H6O(65) # Reaction 351 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.477, 2.652, -0.06127, 4.264e-03] + - [-2.196, 0.8952, -0.02537, -8.564e-03] + - [-1.121, 0.3158, 0.03884, -4.581e-03] + - [-0.4625, 0.02751, 0.02131, 3.508e-03] + - [-0.1341, -0.02979, -1.235e-03, 1.916e-03] + - [-0.01387, -0.01663, -4.38e-03, -7.11e-04] + note: |- + Reaction index: Chemkin #351; RMG #347 + Library reaction: restart + Flux pairs: C6H6O(66), C6H6O(65); +- equation: O2(16) + C6H6O(65) <=> O2(16) + C6H6O(66) # Reaction 352 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-40.92, -3.52e-06, -2.456e-06, -1.387e-06] + - [37.94, 2.175e-06, 1.517e-06, 8.567e-07] + - [0.1022, 3.754e-08, 2.62e-08, 1.479e-08] + - [-1.577e-03, -4.06e-09, -2.833e-09, -1.599e-09] + - [-0.0117, 7.671e-09, 5.353e-09, 3.022e-09] + - [-4.685e-03, 1.703e-09, 1.189e-09, 6.71e-10] + note: |- + Reaction index: Chemkin #352; RMG #348 + Library reaction: restart + Flux pairs: C6H6O(65), C6H6O(66); O2(16), O2(16); +- equation: H_rad(19) + CH2CO(61) <=> CO(67) + CH3(29) # Reaction 353 + rate-constant: {A: 7.704e+13, b: -0.171, Ea: 4.183} + note: |- + Reaction index: Chemkin #353; RMG #349 + Library reaction: CurranPentane + Flux pairs: CH2CO(61), CO(67); H_rad(19), CH3(29); +- equation: CH3(29) + CH2CO(61) <=> CO(67) + C2H5(35) # Reaction 354 + rate-constant: {A: 4.769e+04, b: 2.312, Ea: 9.468} + note: |- + Reaction index: Chemkin #354; RMG #350 + Library reaction: CurranPentane + Flux pairs: CH2CO(61), C2H5(35); CH3(29), CO(67); +- equation: CO(67) + C4H5-N(68) <=> CdCCdCCJdO(51) # Reaction 355 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4.81} + note: |- + Reaction index: Chemkin #355; RMG #351 + Library reaction: CurranPentane + Flux pairs: CO(67), CdCCdCCJdO(51); C4H5-N(68), CdCCdCCJdO(51); +- equation: C4H5-N(68) <=> c-C4H5(69) # Reaction 356 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.641, 0.4576, -0.1074, 8.044e-03] + - [6.985, 0.654, -0.1015, -0.01687] + - [-0.4422, 0.3229, -7.115e-03, -0.02127] + - [-0.1868, 0.1133, 0.02122, -9.402e-03] + - [-0.07084, 0.02721, 0.0142, -5.001e-04] + - [-0.02472, 4.429e-03, 3.282e-03, 1.445e-03] + note: |- + Reaction index: Chemkin #356; RMG #352 + Library reaction: restart + Flux pairs: C4H5-N(68), c-C4H5(69); +- equation: OH_rad(18) + 2BF(1) <=> OH_rad(18) + C8H12O(26) # Reaction 357 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.63, -1.649e-03, -1.15e-03, -6.479e-04] + - [25.44, -2.784e-04, -1.939e-04, -1.091e-04] + - [0.168, 2.627e-04, 1.83e-04, 1.03e-04] + - [-4.547e-03, 5.171e-05, 3.598e-05, 2.019e-05] + - [-0.02667, 1.401e-04, 9.757e-05, 5.49e-05] + - [-0.01682, 3.039e-05, 2.116e-05, 1.189e-05] + note: |- + Reaction index: Chemkin #357; RMG #353 + Library reaction: restart + Flux pairs: 2BF(1), C8H12O(26); OH_rad(18), OH_rad(18); +- equation: OH_rad(18) + 2BF(1) <=> OH_rad(18) + C8H12O(23) # Reaction 358 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.09, -1.503e-03, -1.048e-03, -5.907e-04] + - [27.71, -3.331e-04, -2.321e-04, -1.306e-04] + - [0.4842, 1.926e-04, 1.342e-04, 7.555e-05] + - [0.03054, 5.291e-05, 3.682e-05, 2.068e-05] + - [-0.02575, 1.353e-04, 9.424e-05, 5.303e-05] + - [-0.01667, 3.187e-05, 2.219e-05, 1.247e-05] + note: |- + Reaction index: Chemkin #358; RMG #354 + Library reaction: restart + Flux pairs: 2BF(1), C8H12O(23); OH_rad(18), OH_rad(18); +- equation: C7H8O(58) <=> C7H8O(70) # Reaction 359 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.03, 0.7305, -0.2362, 0.05278] + - [23.16, 0.822, -0.1472, -6.27e-03] + - [-0.4374, 0.3586, 3.506e-03, -0.01993] + - [-0.2741, 0.129, 0.03632, -8.035e-03] + - [-0.1621, 0.0424, 0.02616, -2.985e-04] + - [-0.09383, 0.01496, 0.01139, 1.552e-03] + note: |- + Reaction index: Chemkin #359; RMG #355 + Library reaction: restart + Flux pairs: C7H8O(58), C7H8O(70); +- equation: O2(16) + C5H5O3(41) <=> C5H5O5(71) # Reaction 360 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.36, 0.6052, -0.1308, 0.01057] + - [-0.8261, 0.798, -0.09043, -0.02539] + - [-0.4024, 0.2919, 0.0441, -0.02712] + - [-0.1756, 0.06938, 0.04737, -2.853e-03] + - [-0.09588, 0.02988, 0.01678, 5.827e-03] + - [-0.06103, 0.02192, 5.555e-03, 2.635e-03] + note: |- + Reaction index: Chemkin #360; RMG #356 + Library reaction: restart + Flux pairs: O2(16), C5H5O5(71); C5H5O3(41), C5H5O5(71); +- equation: H_rad(19) + CH3(29) (+M) <=> CH4(72) (+M) # Reaction 361 + type: falloff + low-P-rate-constant: {A: 2.477e+33, b: -4.76, Ea: 2.44} + high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 0.383} + Troe: {A: 0.783, T3: 74.0, T1: 2940.0, T2: 6960.0} + efficiencies: {CO(67): 1.5, H2(54): 2.0, CH4(72): 2.0, H2O(75): 6.0, CO2(114): 2.0} + note: |- + Reaction index: Chemkin #361; RMG #357 + Library reaction: CurranPentane + Flux pairs: H_rad(19), CH4(72); CH3(29), CH4(72); +- equation: H_rad(19) + CH4(72) <=> H2(54) + CH3(29) # Reaction 362 + rate-constant: {A: 6.14e+05, b: 2.5, Ea: 9.587} + note: |- + Reaction index: Chemkin #362; RMG #358 + Library reaction: CurranPentane + Flux pairs: CH4(72), CH3(29); H_rad(19), H2(54); +- equation: hydroperoxyl(17) + CH3(29) <=> O2(16) + CH4(72) # Reaction 363 + rate-constant: {A: 1.16e+05, b: 2.23, Ea: -3.022} + note: |- + Reaction index: Chemkin #363; RMG #359 + Library reaction: CurranPentane + Flux pairs: CH3(29), CH4(72); hydroperoxyl(17), O2(16); +- equation: CH3(29) + C2H5(35) <=> CH4(72) + C2H4(30) # Reaction 364 + rate-constant: {A: 1.18e+04, b: 2.45, Ea: -2.921} + note: |- + Reaction index: Chemkin #364; RMG #360 + Library reaction: CurranPentane + Flux pairs: C2H5(35), C2H4(30); CH3(29), CH4(72); +- equation: CH3(29) + IC3H7(43) <=> CH4(72) + C3H6(33) # Reaction 365 + rate-constant: {A: 2.2e+14, b: -0.68, Ea: 0.0} + note: |- + Reaction index: Chemkin #365; RMG #361 + Library reaction: JetSurF2.0 + Flux pairs: IC3H7(43), C3H6(33); CH3(29), CH4(72); +- equation: CH3(29) + NC3H7(24) <=> CH4(72) + C3H6(33) # Reaction 366 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #366; RMG #362 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(24), C3H6(33); CH3(29), CH4(72); +- equation: CH3(29) + 2BF(1) <=> CH4(72) + 2BF_radical_2(6) # Reaction 367 + rate-constant: {A: 0.01606, b: 4.34, Ea: 6.61} + note: |- + Reaction index: Chemkin #367; RMG #363 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_2(6); CH3(29), CH4(72); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: CH3(29) + 2BF(1) <=> CH4(72) + 2BF_radical_1(4) # Reaction 368 + rate-constant: {A: 0.01606, b: 4.34, Ea: 6.61} + note: |- + Reaction index: Chemkin #368; RMG #364 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); CH3(29), CH4(72); + Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: CH4(72) + 2BF_radical_3(8) <=> CH3(29) + 2BF(1) # Reaction 369 + rate-constant: {A: 0.0424, b: 4.34, Ea: 24.9} + note: |- + Reaction index: Chemkin #369; RMG #365 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_3(8), 2BF(1); CH4(72), CH3(29); + From training reaction 830 used for C_methane;C_rad/H/CdCs + Exact match found for rate rule [C_methane;C_rad/H/CdCs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: CH3(29) + 2BF(1) <=> CH4(72) + 2BF_radical_0(2) # Reaction 370 + rate-constant: {A: 2.0, b: 3.57, Ea: 7.717} + note: |- + Reaction index: Chemkin #370; RMG #366 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); CH3(29), CH4(72); + Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH4(72) + C8H11O(10) <=> CH3(29) + 2BF(1) # Reaction 371 + rate-constant: {A: 0.01032, b: 4.34, Ea: 13.4} + note: |- + Reaction index: Chemkin #371; RMG #367 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); CH4(72), CH3(29); + From training reaction 844 used for C_methane;Cd_rad/Cd + Exact match found for rate rule [C_methane;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: CH4(72) + C8H11O(12) <=> CH3(29) + 2BF(1) # Reaction 372 + rate-constant: {A: 0.01032, b: 4.34, Ea: 13.4} + note: |- + Reaction index: Chemkin #372; RMG #368 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); CH4(72), CH3(29); + From training reaction 844 used for C_methane;Cd_rad/Cd + Exact match found for rate rule [C_methane;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: CH4(72) + C8H11O(14) <=> CH3(29) + 2BF(1) # Reaction 373 + rate-constant: {A: 0.0220358, b: 4.34, Ea: 9.811} + note: |- + Reaction index: Chemkin #373; RMG #369 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); CH4(72), CH3(29); + Estimated using template [C_methane;Cd_sec_rad] for rate rule [C_methane;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: CH3(29) + PB8(20) <=> CH4(72) + 2BF(1) # Reaction 374 + rate-constant: {A: 3.54362e+12, b: -0.187, Ea: 0.0} + note: |- + Reaction index: Chemkin #374; RMG #370 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +- equation: CH3(29) + PB9(21) <=> CH4(72) + 2BF(1) # Reaction 375 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #375; RMG #371 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + PB10(22) <=> CH4(72) + 2BF(1) # Reaction 376 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #376; RMG #372 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: C7H8O(70) <=> C7H8O(63) # Reaction 377 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.6, 0.7121, -0.3473, -0.01654] + - [25.51, 1.049, -0.06364, -0.0179] + - [-0.5385, 0.4324, 2.994e-03, -0.0142] + - [-0.3728, 0.1942, 0.02384, 2.096e-03] + - [-0.1667, 0.08035, 0.01721, 2.203e-03] + - [-0.05985, 0.01972, 8.286e-03, -3.366e-06] + note: |- + Reaction index: Chemkin #377; RMG #373 + Library reaction: restart + Flux pairs: C7H8O(70), C7H8O(63); +- equation: C7H8O(70) <=> C7H8O(62) # Reaction 378 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.69, 0.5168, -0.3198, -8.089e-03] + - [25.71, 0.7631, -0.0469, -8.432e-03] + - [-0.3438, 0.3045, -6.303e-03, -0.01622] + - [-0.3488, 0.1728, 0.01219, -1.565e-03] + - [-0.2236, 0.1016, 0.01118, 1.131e-03] + - [-0.1042, 0.04372, 7.987e-03, 5.265e-05] + note: |- + Reaction index: Chemkin #378; RMG #374 + Library reaction: restart + Flux pairs: C7H8O(70), C7H8O(62); +- equation: C7H8O(70) <=> C7H8O(64) # Reaction 379 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.32, 0.633, -0.3362, -0.01302] + - [26.63, 0.9357, -0.0578, -0.01414] + - [-0.3129, 0.3851, -1.548e-03, -0.01529] + - [-0.4284, 0.1901, 0.01906, 5.346e-04] + - [-0.2055, 0.09187, 0.01512, 1.849e-03] + - [-0.05777, 0.03046, 8.52e-03, 1.104e-04] + note: |- + Reaction index: Chemkin #379; RMG #375 + Library reaction: restart + Flux pairs: C7H8O(70), C7H8O(64); +- equation: O(73) + H_rad(19) + M <=> OH_rad(18) + M # Reaction 380 + type: three-body + rate-constant: {A: 6.75e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2O(75): 5.0, CO2(114): 3.8, CO(67): 1.9, H2(54): 2.5, + O2(16): 0.0} + note: |- + Reaction index: Chemkin #380; RMG #376 + Library reaction: primaryH2O2 + Flux pairs: O(73), OH_rad(18); H_rad(19), OH_rad(18); +- equation: O(73) + O2(16) + H_rad(19) <=> O2(16) + OH_rad(18) # Reaction 381 + rate-constant: {A: 7.35e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #381; RMG #377 + Library reaction: primaryH2O2 + Flux pairs: O2(16), O2(16); H_rad(19), OH_rad(18); O(73), OH_rad(18); +- equation: O2(16) + H_rad(19) <=> O(73) + OH_rad(18) # Reaction 382 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 15.286} + note: |- + Reaction index: Chemkin #382; RMG #378 + Library reaction: primaryH2O2 + Flux pairs: O2(16), OH_rad(18); H_rad(19), O(73); +- equation: O(73) + O(73) + M <=> O2(16) + M # Reaction 383 + type: three-body + rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {N2: 2.0, H2O(75): 5.0, O(73): 28.8, O2(16): 8.0} + note: |- + Reaction index: Chemkin #383; RMG #379 + Library reaction: primaryH2O2 + Flux pairs: O(73), O2(16); O(73), O2(16); +- equation: O(73) + H2(54) <=> H_rad(19) + OH_rad(18) # Reaction 384 + rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6.292} + note: |- + Reaction index: Chemkin #384; RMG #380 + Library reaction: primaryH2O2 + Flux pairs: O(73), OH_rad(18); H2(54), H_rad(19); +- equation: O(73) + hydroperoxyl(17) <=> O2(16) + OH_rad(18) # Reaction 385 + rate-constant: {A: 2.85e+10, b: 1.0, Ea: -0.724} + note: |- + Reaction index: Chemkin #385; RMG #381 + Library reaction: primaryH2O2 + Flux pairs: hydroperoxyl(17), O2(16); O(73), OH_rad(18); +- equation: O(73) + OH_rad(18) + M <=> hydroperoxyl(17) + M # Reaction 386 + type: three-body + rate-constant: {A: 1.0e+15, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #386; RMG #382 + Library reaction: primaryH2O2 + Flux pairs: O(73), hydroperoxyl(17); OH_rad(18), hydroperoxyl(17); +- equation: O(73) + C2H4(30) <=> H2(54) + CH2CO(61) # Reaction 387 + rate-constant: {A: 1.12402e+17, b: -1.831, Ea: 3.18} + note: |- + Reaction index: Chemkin #387; RMG #383 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(30), CH2CO(61); O(73), H2(54); +- equation: O(73) + C2H4(30) <=> CO(67) + CH4(72) # Reaction 388 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #388; RMG #384 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(30), CO(67); O(73), CH4(72); +- equation: O(73) + CH4(72) <=> OH_rad(18) + CH3(29) # Reaction 389 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8.6} + note: |- + Reaction index: Chemkin #389; RMG #385 + Library reaction: CurranPentane + Flux pairs: CH4(72), CH3(29); O(73), OH_rad(18); +- equation: O(73) + C3H6(33) => H_rad(19) + CH3(29) + CH2CO(61) # Reaction 390 + rate-constant: {A: 3.05e+06, b: 1.88, Ea: 0.183} + note: |- + Reaction index: Chemkin #390; RMG #386 + Library reaction: CurranPentane + Flux pairs: C3H6(33), CH2CO(61); O(73), H_rad(19); O(73), CH3(29); +- equation: O(73) + CH3(29) <=> H_rad(19) + H2(54) + CO(67) # Reaction 391 + rate-constant: {A: 2.384e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #391; RMG #387 + Library reaction: FFCM1(-) + Flux pairs: CH3(29), CO(67); O(73), H_rad(19); O(73), H2(54); +- equation: O(73) + C2H5(35) <=> OH_rad(18) + C2H4(30) # Reaction 392 + rate-constant: {A: 2.94e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #392; RMG #388 + Library reaction: FFCM1(-) + Flux pairs: C2H5(35), C2H4(30); O(73), OH_rad(18); +- equation: O(73) + C2H4(30) <=> H_rad(19) + CO(67) + CH3(29) # Reaction 393 + rate-constant: {A: 3.5e+27, b: -4.19, Ea: 22.819} + note: |- + Reaction index: Chemkin #393; RMG #389 + Library reaction: NOx2018 + Flux pairs: C2H4(30), CO(67); O(73), H_rad(19); O(73), CH3(29); +- equation: O(73) + PB8(20) <=> OH_rad(18) + 2BF(1) # Reaction 394 + rate-constant: {A: 2.75017e+24, b: -3.93, Ea: 0.569} + note: |- + Reaction index: Chemkin #394; RMG #390 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); O(73), OH_rad(18); + Estimated from node Root_Ext-1R!H-R_4R->O +- equation: O(73) + PB9(21) <=> OH_rad(18) + 2BF(1) # Reaction 395 + rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.0} + note: |- + Reaction index: Chemkin #395; RMG #391 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); O(73), OH_rad(18); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O(73) + PB10(22) <=> OH_rad(18) + 2BF(1) # Reaction 396 + rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.0} + note: |- + Reaction index: Chemkin #396; RMG #392 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); O(73), OH_rad(18); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O(73) + 2BF(1) <=> OH_rad(18) + 2BF_radical_2(6) # Reaction 397 + rate-constant: {A: 1109.35, b: 3.19, Ea: 14.117} + note: |- + Reaction index: Chemkin #397; RMG #393 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_2(6); O(73), OH_rad(18); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(73) + 2BF(1) <=> OH_rad(18) + 2BF_radical_1(4) # Reaction 398 + rate-constant: {A: 1109.35, b: 3.19, Ea: 14.117} + note: |- + Reaction index: Chemkin #398; RMG #394 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); O(73), OH_rad(18); + Estimated using an average for rate rule [C/H2/NonDeC;O_atom_triplet] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(73) + 2BF(1) <=> OH_rad(18) + 2BF_radical_3(8) # Reaction 399 + rate-constant: {A: 2.7724, b: 3.692, Ea: 3.42} + note: |- + Reaction index: Chemkin #399; RMG #395 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); O(73), OH_rad(18); + Estimated using template [C/H2/CdCs;Y_rad_birad_trirad_quadrad] for rate rule [C/H2/CdCs;O_atom_triplet] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(73) + 2BF(1) <=> OH_rad(18) + 2BF_radical_0(2) # Reaction 400 + rate-constant: {A: 970.0, b: 3.23, Ea: 4.66} + note: |- + Reaction index: Chemkin #400; RMG #396 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); O(73), OH_rad(18); + Estimated using template [C/H3/Cs\OneNonDe;O_atom_triplet] for rate rule [C/H3/Cs\H2\Cs;O_atom_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: OH_rad(18) + C8H11O(10) <=> O(73) + 2BF(1) # Reaction 401 + rate-constant: {A: 0.0254727, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #401; RMG #397 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); OH_rad(18), O(73); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: OH_rad(18) + C8H11O(12) <=> O(73) + 2BF(1) # Reaction 402 + rate-constant: {A: 0.0254727, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #402; RMG #398 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); OH_rad(18), O(73); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_rad/Cd] for rate rule [OH_rad_H;Cd_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: OH_rad(18) + C8H11O(14) <=> O(73) + 2BF(1) # Reaction 403 + rate-constant: {A: 0.0582708, b: 4.049, Ea: 4.397} + note: |- + Reaction index: Chemkin #403; RMG #399 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); OH_rad(18), O(73); + Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_sec_rad] for rate rule [OH_rad_H;Cd_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: O(73) + 2BF(1) <=> O(73) + C8H12O(23) # Reaction 404 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.16, -8.521e-06, -5.945e-06, -3.356e-06] + - [26.53, 5.701e-06, 3.978e-06, 2.246e-06] + - [0.5852, -1.563e-07, -1.091e-07, -6.158e-08] + - [0.1005, 1.817e-08, 1.268e-08, 7.157e-09] + - [5.292e-03, 1.759e-08, 1.227e-08, 6.929e-09] + - [-2.541e-03, 3.414e-09, 2.382e-09, 1.345e-09] + note: |- + Reaction index: Chemkin #404; RMG #400 + Library reaction: restart + Flux pairs: 2BF(1), C8H12O(23); O(73), O(73); +- equation: O2(16) + C5H5O3(41) <=> O(73) + C5H5O4(74) # Reaction 405 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.44, -1.159, -0.1544, 7.072e-03] + - [1.411, 0.9318, -0.03621, -0.043] + - [-0.0528, 0.1709, 0.09612, -0.01421] + - [-0.07349, -0.03121, 0.04381, 0.01659] + - [0.01313, 1.297e-03, 1.368e-03, 0.01001] + - [0.01653, 0.01883, 7.198e-04, 3.336e-04] + note: |- + Reaction index: Chemkin #405; RMG #401 + Library reaction: restart + Flux pairs: C5H5O3(41), C5H5O4(74); O2(16), O(73); +- equation: C5H5O5(71) <=> O(73) + C5H5O4(74) # Reaction 406 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.843, 0.547, -0.1001, 3.129e-03] + - [7.385, 0.8138, -0.09785, -0.01659] + - [-0.3943, 0.3592, 0.02383, -0.02353] + - [-0.1856, 0.09434, 0.0485, -6.308e-03] + - [-0.08628, 0.02071, 0.02397, 5.048e-03] + - [-0.04805, 0.01057, 7.529e-03, 4.179e-03] + note: |- + Reaction index: Chemkin #406; RMG #402 + Library reaction: restart + Flux pairs: C5H5O5(71), O(73); C5H5O5(71), C5H5O4(74); +- equation: C5H5O4(74) <=> O(73) + C5H5O3(41) # Reaction 407 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.53, 1.99, -6.768e-03, -3.666e-03] + - [40.49, -0.0149, -0.01015, -5.467e-03] + - [-0.1816, -5.633e-03, -3.784e-03, -1.982e-03] + - [-0.06609, 2.094e-04, 1.916e-04, 1.552e-04] + - [1.092e-03, 1.755e-03, 1.203e-03, 6.553e-04] + - [-0.03383, 1.957e-03, 1.311e-03, 6.821e-04] + note: |- + Reaction index: Chemkin #407; RMG #403 + Library reaction: restart + Flux pairs: C5H5O4(74), O(73); C5H5O4(74), C5H5O3(41); +- equation: H2O(75) + M <=> H_rad(19) + OH_rad(18) + M # Reaction 408 + type: three-body + rate-constant: {A: 6.06e+27, b: -3.312, Ea: 120.77} + efficiencies: {N2: 2.0, H2O(75): 0.0, CO2(114): 3.8, CO(67): 1.9, H2(54): 3.0, + O2(16): 0.0} + note: |- + Reaction index: Chemkin #408; RMG #404 + Library reaction: primaryH2O2 + Flux pairs: H2O(75), H_rad(19); H2O(75), OH_rad(18); +- equation: H2O(75) + H2O(75) <=> H_rad(19) + OH_rad(18) + H2O(75) # Reaction 409 + rate-constant: {A: 1.0e+26, b: -2.44, Ea: 120.16} + note: |- + Reaction index: Chemkin #409; RMG #405 + Library reaction: primaryH2O2 + Flux pairs: H2O(75), H2O(75); H2O(75), H_rad(19); H2O(75), OH_rad(18); +- equation: O2(16) + H_rad(19) + OH_rad(18) <=> O2(16) + H2O(75) # Reaction 410 + rate-constant: {A: 2.56e+22, b: -1.835, Ea: 0.8} + note: |- + Reaction index: Chemkin #410; RMG #406 + Library reaction: primaryH2O2 + Flux pairs: O2(16), O2(16); H_rad(19), H2O(75); OH_rad(18), H2O(75); +- equation: OH_rad(18) + OH_rad(18) <=> O(73) + H2O(75) # Reaction 411 + rate-constant: {A: 2.668e+06, b: 1.82, Ea: -1.647} + note: |- + Reaction index: Chemkin #411; RMG #407 + Library reaction: primaryH2O2 + Flux pairs: OH_rad(18), H2O(75); OH_rad(18), O(73); +- equation: OH_rad(18) + hydroperoxyl(17) <=> O2(16) + H2O(75) # Reaction 412 + rate-constant: {A: 2.14e+06, b: 1.65, Ea: 2.18} + note: |- + Reaction index: Chemkin #412; RMG #408 + Library reaction: primaryH2O2 + Flux pairs: hydroperoxyl(17), O2(16); OH_rad(18), H2O(75); +- equation: O(73) + H2O(75) <=> H_rad(19) + hydroperoxyl(17) # Reaction 413 + rate-constant: {A: 2.2e+08, b: 2.0, Ea: 61.6} + note: |- + Reaction index: Chemkin #413; RMG #409 + Library reaction: primaryH2O2 + Flux pairs: H2O(75), hydroperoxyl(17); O(73), H_rad(19); +- equation: OH_rad(18) + H2O(75) <=> hydroperoxyl(17) + H2(54) # Reaction 414 + rate-constant: {A: 7.9e+09, b: 0.43, Ea: 71.7} + note: |- + Reaction index: Chemkin #414; RMG #410 + Library reaction: primaryH2O2 + Flux pairs: H2O(75), hydroperoxyl(17); OH_rad(18), H2(54); +- equation: OH_rad(18) + H2(54) <=> H_rad(19) + H2O(75) # Reaction 415 + rate-constant: {A: 2.14e+08, b: 1.52, Ea: 3.45} + note: |- + Reaction index: Chemkin #415; RMG #411 + Library reaction: primaryH2O2 + Flux pairs: OH_rad(18), H2O(75); H2(54), H_rad(19); +- equation: O2(16) + H2(54) <=> O(73) + H2O(75) # Reaction 416 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 69.545} + note: |- + Reaction index: Chemkin #416; RMG #412 + Library reaction: primaryH2O2 + Flux pairs: O2(16), H2O(75); H2(54), O(73); +- equation: OH_rad(18) + CH4(72) <=> H2O(75) + CH3(29) # Reaction 417 + rate-constant: {A: 5.83e+04, b: 2.6, Ea: 2.19} + note: |- + Reaction index: Chemkin #417; RMG #413 + Library reaction: CurranPentane + Flux pairs: CH4(72), CH3(29); OH_rad(18), H2O(75); +- equation: OH_rad(18) + IC3H7(43) <=> H2O(75) + C3H6(33) # Reaction 418 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #418; RMG #414 + Library reaction: CurranPentane + Flux pairs: IC3H7(43), C3H6(33); OH_rad(18), H2O(75); +- equation: OH_rad(18) + C2H5(35) <=> H2O(75) + C2H4(30) # Reaction 419 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.3e+19, b: -1.96, Ea: 0.273} + - {P: 0.01 atm, A: 1.2e+19, b: -1.953, Ea: 0.239} + - {P: 0.1 atm, A: 4.1e+19, b: -2.101, Ea: 0.625} + - {P: 1.0 atm, A: 7.9e+22, b: -2.989, Ea: 3.863} + - {P: 10.0 atm, A: 2.8e+24, b: -3.329, Ea: 7.749} + - {P: 100.0 atm, A: 4.7e+18, b: -1.581, Ea: 7.999} + note: |- + Reaction index: Chemkin #419; RMG #415 + Library reaction: NOx2018 + Flux pairs: C2H5(35), C2H4(30); OH_rad(18), H2O(75); +- equation: OH_rad(18) + NC3H7(24) <=> H2O(75) + C3H6(33) # Reaction 420 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |2- + Reaction index: Chemkin #420; RMG #416 + Library reaction: JetSurF2.0 + Flux pairs: H2O(75), H2O(75); H_rad(19), H2(54); H_rad(19), H2(54); + H_rad(19)+H_rad(19)+H2O(75)<=>H2(54)+H2O(75) 5.624000e+19 -1.250 0.000 + Reaction index: Chemkin #421; RMG #417 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(24), C3H6(33); OH_rad(18), H2O(75); +- equation: OH_rad(18) + 2BF(1) <=> H2O(75) + 2BF_radical_2(6) # Reaction 421 + rate-constant: {A: 1.40012e+07, b: 1.6, Ea: 0.471} + note: |- + Reaction index: Chemkin #422; RMG #418 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_2(6); OH_rad(18), H2O(75); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: OH_rad(18) + 2BF(1) <=> H2O(75) + 2BF_radical_1(4) # Reaction 422 + rate-constant: {A: 1.40012e+07, b: 1.6, Ea: 0.471} + note: |- + Reaction index: Chemkin #423; RMG #419 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); OH_rad(18), H2O(75); + From training reaction 3104 used for C/H2/NonDeC;O_pri_rad + Exact match found for rate rule [C/H2/NonDeC;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: OH_rad(18) + 2BF(1) <=> H2O(75) + 2BF_radical_3(8) # Reaction 423 + rate-constant: {A: 67.0, b: 3.475, Ea: -2.8} + note: |- + Reaction index: Chemkin #424; RMG #420 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); OH_rad(18), H2O(75); + Estimated using an average for rate rule [C/H2/CdCs;O_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: OH_rad(18) + 2BF(1) <=> H2O(75) + 2BF_radical_0(2) # Reaction 424 + rate-constant: {A: 9400.0, b: 2.67, Ea: -1.004} + note: |- + Reaction index: Chemkin #425; RMG #421 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); OH_rad(18), H2O(75); + Estimated using template [C/H3/Cs\OneNonDe;O_pri_rad] for rate rule [C/H3/Cs\H2\Cs;O_pri_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: H2O(75) + C8H11O(10) <=> OH_rad(18) + 2BF(1) # Reaction 425 + rate-constant: {A: 0.0509453, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #426; RMG #422 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); H2O(75), OH_rad(18); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [O_pri;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O(75) + C8H11O(12) <=> OH_rad(18) + 2BF(1) # Reaction 426 + rate-constant: {A: 0.0509453, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #427; RMG #423 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); H2O(75), OH_rad(18); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [O_pri;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O(75) + C8H11O(14) <=> OH_rad(18) + 2BF(1) # Reaction 427 + rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #428; RMG #424 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); H2O(75), OH_rad(18); + Estimated using template [O_H;Cd_sec_rad] for rate rule [O_pri;Cd_rad/NonDeO] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: 2BF_radical_0(2) + 2BF(1) <=> 2BF_radical_1(4) + 2BF(1) # Reaction 428 + rate-constant: {A: 2.16387e-03, b: 4.29, Ea: 7.536} + note: |- + Reaction index: Chemkin #429; RMG #425 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); 2BF_radical_0(2), 2BF_radical_1(4); + Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O(10) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 429 + rate-constant: {A: 9.56699e-04, b: 4.605, Ea: 7.25} + note: |- + Reaction index: Chemkin #430; RMG #426 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(10), 2BF_radical_0(2); + Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C8H11O(12) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 430 + rate-constant: {A: 9.56699e-04, b: 4.605, Ea: 7.25} + note: |- + Reaction index: Chemkin #431; RMG #427 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(12), 2BF_radical_0(2); + Estimated using average of templates [C/H3/Cs;Cd_rad/Cd] + [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C8H11O(14) + 2BF(1) <=> 2BF_radical_0(2) + 2BF(1) # Reaction 431 + rate-constant: {A: 9.33e-05, b: 4.87, Ea: 3.5} + note: |- + Reaction index: Chemkin #432; RMG #428 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF(1); C8H11O(14), 2BF_radical_0(2); + Estimated using template [C/H3/Cs\H2\Cs;Cd_sec_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: OH_rad(18) + PB8(20) <=> H2O(75) + 2BF(1) # Reaction 432 + rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #433; RMG #429 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +- equation: OH_rad(18) + PB9(21) <=> H2O(75) + 2BF(1) # Reaction 433 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #434; RMG #430 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + PB10(22) <=> H2O(75) + 2BF(1) # Reaction 434 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #435; RMG #431 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) <=> C8H11O(76) # Reaction 435 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.33, 0.727, -0.1062, 8.378e-03] + - [2.574, 1.091, -0.1123, -4.461e-03] + - [-0.89, 0.5131, -0.01214, -8.505e-03] + - [-0.3893, 0.1568, 5.435e-03, 5.104e-04] + - [-0.1439, 0.04253, -5.44e-03, 1.647e-03] + - [-0.06304, 0.03048, -6.738e-03, -1.746e-03] + note: |- + Reaction index: Chemkin #436; RMG #432 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H11O(76); +- equation: 2BF_radical_1(4) <=> C8H11O(76) # Reaction 436 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.35, 1.244, -0.5642, 1.63e-03] + - [10.84, 1.125, 0.1477, -0.04569] + - [-0.4646, 0.3886, 0.02014, -3.479e-05] + - [-0.1646, 0.2205, -2.95e-03, -0.01054] + - [-0.1778, 0.1293, 0.02627, -0.01089] + - [-0.162, 0.04475, 0.02861, -1.544e-03] + note: |- + Reaction index: Chemkin #437; RMG #433 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H11O(76); +- equation: 2BF_radical_2(6) <=> C8H11O(76) # Reaction 437 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.685, 0.1847, -0.2607, -0.03912] + - [9.643, 1.293, 0.1199, 0.05107] + - [-0.3685, 0.4531, -0.0838, 5.648e-03] + - [-0.2196, 0.2068, -0.05913, 0.01343] + - [-0.1798, 0.1385, -8.05e-03, -9.496e-03] + - [-0.1412, 0.07573, 0.01168, -0.01837] + note: |- + Reaction index: Chemkin #438; RMG #434 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H11O(76); +- equation: 2BF_radical_3(8) <=> C8H11O(76) # Reaction 438 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.779, -0.6055, -0.2402, 0.02139] + - [11.33, 1.401, -0.05592, -0.03067] + - [-0.4222, 0.4733, -9.842e-03, 3.611e-03] + - [-0.1393, 0.1651, -0.03234, 9.787e-04] + - [-0.1093, 0.1032, -0.01442, -9.395e-03] + - [-0.1206, 0.07226, 9.116e-03, -8.03e-03] + note: |- + Reaction index: Chemkin #439; RMG #435 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H11O(76); +- equation: C8H11O(12) <=> C8H11O(76) # Reaction 439 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.95, 0.1771, -0.6239, -0.04356] + - [2.629, 1.712, 0.1777, -0.01521] + - [-0.6412, 0.5647, 0.02909, 3.895e-03] + - [-0.1817, 0.1629, -0.0232, 9.719e-04] + - [-0.1703, 0.08877, -1.274e-03, -6.4e-03] + - [-0.1551, 0.06264, 0.01699, -6.836e-03] + note: |- + Reaction index: Chemkin #440; RMG #436 + Library reaction: restart + Flux pairs: C8H11O(12), C8H11O(76); +- equation: C8H11O(14) <=> C8H11O(76) # Reaction 440 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.817, 0.1902, -0.2193, -0.01827] + - [6.963, 1.629, -0.3062, -1.815e-03] + - [-0.168, 0.3192, 0.01379, 0.01258] + - [-0.2034, 0.3584, 0.05307, -0.05205] + - [-0.1703, 0.1611, -5.996e-03, -3.544e-03] + - [-0.1559, 0.02738, 0.02698, 8.899e-03] + note: |- + Reaction index: Chemkin #441; RMG #437 + Library reaction: restart + Flux pairs: C8H11O(14), C8H11O(76); +- equation: C3H6(33) + C5H5O(25) <=> C8H11O(76) # Reaction 441 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.144, -0.3296, -0.5133, -0.01936] + - [9.597, 1.23, 0.2062, -0.02465] + - [-0.1907, 0.3374, 0.01489, 4.468e-03] + - [0.0207, 0.1809, 1.034e-03, -0.01391] + - [-0.04178, 0.0975, 0.03415, -8.282e-03] + - [-0.1106, 0.01886, 0.02873, 1.292e-03] + note: |- + Reaction index: Chemkin #442; RMG #438 + Library reaction: restart + Flux pairs: C3H6(33), C8H11O(76); C5H5O(25), C8H11O(76); +- equation: C8H11O(10) <=> C8H11O(76) # Reaction 442 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.406, 0.5071, -0.4336, 0.01039] + - [0.3008, 1.782, 0.07989, -0.06121] + - [-0.7317, 0.5137, 0.04951, 0.01074] + - [-0.1735, 0.09422, -8.076e-03, 0.01098] + - [-0.09302, 0.03896, -0.012, -2.11e-03] + - [-0.1155, 0.05176, 1.432e-03, -7.161e-03] + note: |- + Reaction index: Chemkin #443; RMG #439 + Library reaction: restart + Flux pairs: C8H11O(10), C8H11O(76); +- equation: C8H11O(55) <=> C8H11O(76) # Reaction 443 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.554, -0.2315, -0.3392, 3.035e-03] + - [10.36, 1.45, 0.1173, 5.871e-03] + - [-0.2291, 0.4675, -0.08314, -5.859e-03] + - [-0.1993, 0.2173, -0.0653, 5.783e-03] + - [-0.2161, 0.1438, -3.596e-03, -9.138e-03] + - [-0.1722, 0.0785, 0.01654, -0.01543] + note: |- + Reaction index: Chemkin #444; RMG #440 + Library reaction: restart + Flux pairs: C8H11O(55), C8H11O(76); +- equation: C8H11O(56) <=> C8H11O(76) # Reaction 444 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.651, -0.5914, -0.5546, -0.05507] + - [9.246, 1.615, 0.1696, 0.01153] + - [-0.3355, 0.5672, -0.05407, -4.098e-03] + - [-0.1391, 0.2903, -0.03696, 6.752e-03] + - [-0.1502, 0.1505, 4.27e-03, -6.339e-03] + - [-0.1544, 0.05865, 0.01499, -0.01261] + note: |- + Reaction index: Chemkin #445; RMG #441 + Library reaction: restart + Flux pairs: C8H11O(56), C8H11O(76); +- equation: C8H11O(76) <=> C2H4(30) + C6H7O(36) # Reaction 445 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.375, -4.196e-03, -0.3023, -1.608e-03] + - [17.27, 0.8825, 0.06462, -3.52e-03] + - [-0.3109, 0.3381, -0.02554, -9.838e-03] + - [-0.05736, 0.1506, -0.01808, -0.01844] + - [-0.07714, 0.0784, 0.01788, -0.01343] + - [-0.1088, 0.03386, 0.0276, -3.654e-03] + note: |- + Reaction index: Chemkin #446; RMG #442 + Library reaction: restart + Flux pairs: C8H11O(76), C2H4(30); C8H11O(76), C6H7O(36); +- equation: C8H11O(76) <=> CH3(29) + C7H8O(58) # Reaction 446 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.33, -1.082, -0.2397, -0.0147] + - [20.26, 1.286, 0.02264, 0.04151] + - [0.1915, 0.5428, -0.1065, -0.0204] + - [-0.03373, 0.2981, -0.02216, -0.01075] + - [-0.1462, 0.13, 0.02968, -0.01545] + - [-0.1616, 0.02447, 0.03453, -0.01123] + note: |- + Reaction index: Chemkin #447; RMG #443 + Library reaction: restart + Flux pairs: C8H11O(76), CH3(29); C8H11O(76), C7H8O(58); +- equation: C8H11O(76) <=> C2H5(35) + C6H6O(65) # Reaction 447 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.776, -1.901, -0.3176, 9.404e-03] + - [17.36, 1.607, -0.0403, -0.01406] + - [-0.1427, 0.5293, -0.04914, -5.685e-03] + - [-0.2439, 0.2467, -0.01944, -0.02319] + - [-0.1587, 0.121, 0.02924, -0.0136] + - [-0.1016, 0.03815, 0.03396, 4.641e-04] + note: |- + Reaction index: Chemkin #448; RMG #444 + Library reaction: restart + Flux pairs: C8H11O(76), C2H5(35); C8H11O(76), C6H6O(65); +- equation: C8H11O(77) <=> 2BF_radical_0(2) # Reaction 448 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.343, 0.6893, -0.382, -0.05375] + - [2.124, 1.664, -0.01865, -0.0125] + - [-0.6924, 0.5539, 0.04295, -1.808e-03] + - [-0.4242, 0.0939, -4.463e-03, 4.915e-03] + - [-0.1338, 0.03967, -0.01308, -4.987e-03] + - [-0.04609, 0.05748, 8.678e-03, -8.477e-03] + note: |- + Reaction index: Chemkin #449; RMG #445 + Library reaction: restart + Flux pairs: C8H11O(77), 2BF_radical_0(2); +- equation: C8H11O(77) <=> 2BF_radical_1(4) # Reaction 449 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.754, 1.331, -0.7074, -0.08615] + - [8.145, 1.384, 0.2768, -0.0139] + - [-0.4343, 0.4302, 0.05075, 0.01085] + - [-0.2589, 0.1792, 5.145e-03, -0.01006] + - [-0.2087, 0.08086, 0.03318, -6.787e-03] + - [-0.143, 0.02068, 0.03183, 1.386e-03] + note: |- + Reaction index: Chemkin #450; RMG #446 + Library reaction: restart + Flux pairs: C8H11O(77), 2BF_radical_1(4); +- equation: C8H11O(77) <=> 2BF_radical_2(6) # Reaction 450 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.503, 0.1801, -0.4479, -0.09361] + - [7.738, 1.595, 0.1394, 0.05789] + - [-0.3511, 0.5963, -0.07774, 2.071e-04] + - [-0.357, 0.261, -0.04217, 2.831e-03] + - [-0.2332, 0.1367, 9.937e-03, -0.0139] + - [-0.1311, 0.05622, 0.0292, -0.01577] + note: |- + Reaction index: Chemkin #451; RMG #447 + Library reaction: restart + Flux pairs: C8H11O(77), 2BF_radical_2(6); +- equation: C8H11O(77) <=> 2BF_radical_3(8) # Reaction 451 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.986, -0.5908, -0.4864, -0.05094] + - [4.884, 1.817, 0.01684, -0.01521] + - [-0.3445, 0.5982, 6.822e-04, 9.119e-03] + - [-0.2533, 0.2124, -0.0313, -8.307e-03] + - [-0.1539, 0.114, 7.043e-03, -0.01339] + - [-0.1161, 0.06198, 0.03048, -4.296e-03] + note: |- + Reaction index: Chemkin #452; RMG #448 + Library reaction: restart + Flux pairs: C8H11O(77), 2BF_radical_3(8); +- equation: C8H11O(12) <=> C8H11O(77) # Reaction 452 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.654, 0.2068, -0.8052, -0.1152] + - [3.632, 2.057, 0.2458, -6.079e-03] + - [-0.402, 0.605, 0.06213, 4.122e-03] + - [-0.2036, 0.1233, -6.783e-03, -3.36e-03] + - [-0.1914, 0.05547, 0.01602, -8.236e-03] + - [-0.1448, 0.04689, 0.03221, -5.39e-03] + note: |- + Reaction index: Chemkin #453; RMG #449 + Library reaction: restart + Flux pairs: C8H11O(12), C8H11O(77); +- equation: C8H11O(14) <=> C8H11O(77) # Reaction 453 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.49, 0.2326, -0.4642, -0.09814] + - [7.941, 1.719, -0.2189, 0.03324] + - [-0.1598, 0.5161, 0.1252, -0.02254] + - [-0.3179, 0.374, 0.04094, -0.04221] + - [-0.22, 0.111, 0.01208, 9.795e-03] + - [-0.1454, 0.011, 0.03543, 3.072e-03] + note: |- + Reaction index: Chemkin #454; RMG #450 + Library reaction: restart + Flux pairs: C8H11O(14), C8H11O(77); +- equation: C8H11O(77) <=> C3H6(33) + C5H5O(25) # Reaction 454 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.476, -0.4418, -0.6814, -0.08638] + - [9.227, 1.431, 0.2902, -0.01302] + - [-0.2528, 0.3841, 0.05691, 4.326e-03] + - [-0.1405, 0.1569, 0.01945, -0.01129] + - [-0.1068, 0.0615, 0.04128, -1.328e-03] + - [-0.1027, 2.674e-03, 0.03057, 6.643e-03] + note: |- + Reaction index: Chemkin #455; RMG #451 + Library reaction: restart + Flux pairs: C8H11O(77), C3H6(33); C8H11O(77), C5H5O(25); +- equation: C8H11O(10) <=> C8H11O(77) # Reaction 455 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.602, 0.5521, -0.645, -0.07313] + - [1.723, 2.055, 0.1805, -0.03921] + - [-0.4177, 0.5094, 0.07847, 0.01953] + - [-0.1919, 0.07136, -7.8e-03, 3.225e-03] + - [-0.1135, 0.03501, 9.612e-04, -9.35e-03] + - [-0.1085, 0.04919, 0.02241, -8.585e-03] + note: |- + Reaction index: Chemkin #456; RMG #452 + Library reaction: restart + Flux pairs: C8H11O(10), C8H11O(77); +- equation: C8H11O(77) <=> C8H11O(55) # Reaction 456 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.576, -0.2348, -0.5346, -0.05545] + - [8.846, 1.763, 0.1395, 0.0115] + - [0.05037, 0.6169, -0.07537, -9.833e-03] + - [-0.2694, 0.2753, -0.04704, -3.602e-03] + - [-0.2608, 0.145, 0.01459, -0.01251] + - [-0.162, 0.06013, 0.03377, -0.01242] + note: |- + Reaction index: Chemkin #457; RMG #453 + Library reaction: restart + Flux pairs: C8H11O(77), C8H11O(55); +- equation: C8H11O(77) <=> C8H11O(56) # Reaction 457 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.5596, -0.5642, -0.7364, -0.1143] + - [7.678, 1.921, 0.1929, 0.01795] + - [-0.3517, 0.7012, -0.04057, -5.748e-03] + - [-0.3002, 0.3341, -0.01699, -7.935e-04] + - [-0.2169, 0.1406, 0.02125, -9.382e-03] + - [-0.1468, 0.03638, 0.03023, -0.01017] + note: |- + Reaction index: Chemkin #458; RMG #454 + Library reaction: restart + Flux pairs: C8H11O(77), C8H11O(56); +- equation: C8H11O(77) <=> C8H11O(76) # Reaction 458 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.824, 1.816, -0.2723, -0.04692] + - [-0.8752, 1.042, 0.08034, -0.02712] + - [-0.8375, 0.4079, 0.05919, 7.004e-03] + - [-0.3381, 0.07451, 0.02487, 0.0126] + - [-0.1099, -0.01064, -2.263e-03, 9.766e-03] + - [-0.05246, 0.01433, -0.01265, 4.067e-03] + note: |- + Reaction index: Chemkin #459; RMG #455 + Library reaction: restart + Flux pairs: C8H11O(77), C8H11O(76); +- equation: O2(16) + C2H5(35) <=> C2H5O2(78) # Reaction 459 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 3.398e+53, b: -13.9, Ea: 9.279} + - {P: 1.0 atm, A: 9.362e+59, b: -15.28, Ea: 14.24} + - {P: 10.0 atm, A: 1.262e+60, b: -14.91, Ea: 16.24} + note: |- + Reaction index: Chemkin #460; RMG #456 + Library reaction: CurranPentane + Flux pairs: O2(16), C2H5O2(78); C2H5(35), C2H5O2(78); +- equation: C2H5O2(78) <=> hydroperoxyl(17) + C2H4(30) # Reaction 460 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 1.782e+32, b: -7.1, Ea: 32.84} + - {P: 1.0 atm, A: 2.701e+37, b: -8.47, Ea: 35.84} + - {P: 10.0 atm, A: 1.98e+38, b: -8.46, Ea: 37.9} + note: |- + Reaction index: Chemkin #461; RMG #457 + Library reaction: CurranPentane + Flux pairs: C2H5O2(78), hydroperoxyl(17); C2H5O2(78), C2H4(30); +- equation: C8H11O(77) <=> C2H4(30) + C6H7O(36) # Reaction 461 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.8914, -0.1695, -0.4909, -0.06798] + - [7.878, 1.111, 0.1366, 3.885e-03] + - [-0.1574, 0.413, 0.02592, -0.01491] + - [-0.1223, 0.1452, 9.732e-03, -0.01774] + - [-0.1054, 0.05256, 0.03255, -5.81e-03] + - [-0.09525, 0.01563, 0.03329, 3.76e-03] + note: |- + Reaction index: Chemkin #462; RMG #458 + Library reaction: restart + Flux pairs: C8H11O(77), C2H4(30); C8H11O(77), C6H7O(36); +- equation: C8H11O(77) <=> CH3(29) + C7H8O(58) # Reaction 462 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.68, -1.155, -0.4215, -0.07314] + - [10.79, 1.504, 0.05944, 0.04261] + - [0.1708, 0.6511, -0.04997, -0.02682] + - [-0.1786, 0.2899, 0.01248, -0.01354] + - [-0.1888, 0.07846, 0.04551, -0.01191] + - [-0.1394, -7.203e-03, 0.04021, -4.823e-03] + note: |- + Reaction index: Chemkin #463; RMG #459 + Library reaction: restart + Flux pairs: C8H11O(77), CH3(29); C8H11O(77), C7H8O(58); +- equation: C8H11O(77) <=> C2H5(35) + C6H6O(65) # Reaction 463 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.6326, -1.908, -0.5326, -0.06201] + - [8.198, 1.903, 0.02044, -5.081e-05] + - [-0.135, 0.647, -3.346e-03, -0.01625] + - [-0.3798, 0.2519, 0.02069, -0.02462] + - [-0.2025, 0.07214, 0.04902, -4.893e-03] + - [-0.08479, 3.876e-03, 0.03531, 6.462e-03] + note: |- + Reaction index: Chemkin #464; RMG #460 + Library reaction: restart + Flux pairs: C8H11O(77), C2H5(35); C8H11O(77), C6H6O(65); +- equation: C6H7O3(79) <=> O2(16) + C6H7O(39) # Reaction 464 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.286, 0.01769, -0.3867, -0.01485] + - [2.236, 1.432, 0.02623, -0.07287] + - [-0.3058, 0.3037, 0.1431, -9.699e-03] + - [-0.1404, 0.0862, 0.07213, 0.01132] + - [-0.0532, 7.001e-03, 0.02297, 0.01273] + - [-0.01385, -0.03339, 2.393e-04, 8.971e-03] + note: |- + Reaction index: Chemkin #465; RMG #461 + Library reaction: restart + Flux pairs: C6H7O3(79), O2(16); C6H7O3(79), C6H7O(39); +- equation: C6H7O3(79) <=> C6H7O3(52) # Reaction 465 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.918, 1.678, -0.3296, -4.762e-03] + - [0.4937, 1.512, -0.04092, -0.07079] + - [-0.6857, 0.4895, 0.1029, -0.02124] + - [-0.326, 0.1482, 0.07355, 3.395e-03] + - [-0.1189, 4.994e-03, 0.03772, 9.585e-03] + - [-0.01177, -0.04602, 0.01204, 9.113e-03] + note: |- + Reaction index: Chemkin #466; RMG #462 + Library reaction: restart + Flux pairs: C6H7O3(79), C6H7O3(52); +- equation: C2H2O(80) <=> CHCHO(59) # Reaction 466 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.569, 2.227, 0.09343, 0.04114] + - [0.2302, -0.06542, -0.1132, -0.03701] + - [0.199, 0.06184, -0.02754, -0.01236] + - [0.02734, 0.05938, -3.801e-03, -1.632e-03] + - [-0.04133, 0.03516, 1.655e-03, 5.964e-04] + - [-0.0442, 0.01586, 2.194e-03, 4.491e-04] + note: |- + Reaction index: Chemkin #467; RMG #463 + Library reaction: restart + Flux pairs: C2H2O(80), CHCHO(59); +- equation: C2H2O(80) <=> CH2CO(61) # Reaction 467 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.779, 2.019, -0.01187, -3.62e-03] + - [-0.46, 0.05322, -0.01012, -2.171e-04] + - [-0.166, 0.04088, -9.32e-03, -1.272e-03] + - [-0.09082, 0.02969, -5.279e-03, -8.019e-04] + - [-0.0489, 0.01863, -2.138e-03, -4.933e-04] + - [-0.02246, 0.01007, -3.243e-04, -3.02e-04] + note: |- + Reaction index: Chemkin #468; RMG #464 + Library reaction: restart + Flux pairs: C2H2O(80), CH2CO(61); +- equation: C6H7O3(79) <=> hydroperoxyl(17) + C6H6O(65) # Reaction 468 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.645, 0.6229, -0.4507, -0.04197] + - [4.739, 1.005, 0.1807, -0.05618] + - [0.0144, 0.1786, 0.1292, 0.01941] + - [-0.05955, 0.08553, 0.04701, 0.01818] + - [-0.03095, 0.01104, 0.01295, 9.006e-03] + - [-2.297e-03, -0.03011, -4.613e-03, 5.034e-03] + note: |- + Reaction index: Chemkin #469; RMG #465 + Library reaction: restart + Flux pairs: C6H7O3(79), hydroperoxyl(17); C6H7O3(79), C6H6O(65); +- equation: C5H5O4(74) <=> OH_rad(18) + C5H4O3(81) # Reaction 469 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6758, 0.2237, -0.06239, 6.106e-03] + - [8.195, 0.3948, -0.1029, 6.753e-03] + - [-0.08265, 0.2717, -0.05473, -3.627e-03] + - [-0.09618, 0.1469, -0.01276, -9.306e-03] + - [-0.05983, 0.06479, 6.388e-03, -7.745e-03] + - [-0.03343, 0.02702, 7.708e-03, -3.268e-03] + note: |- + Reaction index: Chemkin #470; RMG #466 + Library reaction: restart + Flux pairs: C5H5O4(74), OH_rad(18); C5H5O4(74), C5H4O3(81); +- equation: C5H4O3(82) <=> C5H4O3(81) # Reaction 470 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.613, 2.298, -0.07159, 2.438e-03] + - [-1.014, 0.5196, -0.09564, 5.35e-03] + - [-0.5298, 0.2838, -0.0396, -5.477e-03] + - [-0.2656, 0.09958, 9.843e-03, -3.311e-03] + - [-0.1122, 5.651e-04, 0.01823, 1.175e-03] + - [-0.0397, -0.01981, 0.01025, 3.454e-03] + note: |- + Reaction index: Chemkin #471; RMG #467 + Library reaction: restart + Flux pairs: C5H4O3(82), C5H4O3(81); +- equation: O2(16) + C5H4O3(81) <=> O2(16) + C5H4O3(82) # Reaction 471 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.88, -7.396e-06, -5.161e-06, -2.914e-06] + - [30.4, 4.29e-06, 2.994e-06, 1.69e-06] + - [0.01388, 2.738e-07, 1.911e-07, 1.079e-07] + - [-0.03484, 1.852e-08, 1.293e-08, 7.297e-09] + - [-0.01673, 2.725e-08, 1.901e-08, 1.073e-08] + - [-4.336e-03, 1.018e-08, 7.107e-09, 4.012e-09] + note: |- + Reaction index: Chemkin #472; RMG #468 + Library reaction: restart + Flux pairs: C5H4O3(81), C5H4O3(82); O2(16), O2(16); +- equation: O(73) + 2BF(1) <=> C4H3O2(83) + PC4H9(44) # Reaction 472 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.08, -3.896e-04, -2.718e-04, -1.533e-04] + - [0.4004, -1.304e-04, -9.093e-05, -5.126e-05] + - [-0.01667, 6.287e-05, 4.386e-05, 2.476e-05] + - [-0.04874, 6.023e-05, 4.201e-05, 2.369e-05] + - [-0.02871, 2.911e-05, 2.03e-05, 1.144e-05] + - [-0.01057, 9.49e-06, 6.615e-06, 3.728e-06] + note: |- + Reaction index: Chemkin #473; RMG #469 + Library reaction: restart + Flux pairs: 2BF(1), C4H3O2(83); O(73), PC4H9(44); +- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(84) # Reaction 473 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #474; RMG #470 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + 2BF_radical_3(8) <=> hydroperoxyl(17) + C8H10O(84) # Reaction 474 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 3.313} + note: |- + Reaction index: Chemkin #475; RMG #471 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(84) # Reaction 475 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.128, 0.8338, 0.2029, -0.02961] + - [12.27, 0.3613, -0.2168, 0.07134] + - [-0.1975, 0.3156, -0.09776, -4.082e-03] + - [-0.288, 0.2193, -0.03562, -9.31e-03] + - [-0.1485, 0.07948, 0.01993, -0.02455] + - [-0.04168, 4.583e-03, 0.02779, -0.01552] + note: |- + Reaction index: Chemkin #476; RMG #472 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(84); +- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(84) # Reaction 476 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.079, 0.3224, -0.06998, 2.282e-03] + - [14.54, 0.5642, -0.1112, -8.898e-04] + - [-0.164, 0.3747, -0.0485, -0.01052] + - [-0.1744, 0.1817, 4.146e-03, -0.01369] + - [-0.09605, 0.05792, 0.02347, -8.457e-03] + - [-0.04307, 8.532e-03, 0.01753, -1.15e-03] + note: |- + Reaction index: Chemkin #477; RMG #473 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(84); +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(84) # Reaction 477 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.495, -0.98, -0.2379, 0.03141] + - [11.76, 1.319, -0.1512, -0.0329] + - [-0.05748, 0.7168, 7.55e-03, -0.03732] + - [-0.4593, 0.2882, 0.06085, -0.01826] + - [-0.2235, 0.05094, 0.05619, -7.756e-04] + - [-0.04161, -0.01853, 0.02571, 7.178e-03] + note: |- + Reaction index: Chemkin #478; RMG #474 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(84); +- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(84) # Reaction 478 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.867, 0.02652, -0.04281, 0.0317] + - [15.38, 1.035, -0.1694, 6.281e-03] + - [0.268, 0.4544, -0.03346, -0.03788] + - [-0.2405, 0.2476, 0.05673, -0.03975] + - [-0.2118, 0.05584, 0.07047, -4.974e-03] + - [-0.09561, -0.03271, 0.02251, 0.01531] + note: |- + Reaction index: Chemkin #479; RMG #475 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(84); +- equation: C8H11O(12) <=> H_rad(19) + C8H10O(84) # Reaction 479 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.1233, -1.207, -0.2775, 0.09529] + - [7.935, 1.981, -0.09101, -0.1006] + - [0.3227, 0.5344, 0.0172, -0.03947] + - [-0.2602, 0.2524, 0.08104, -0.01402] + - [-0.2464, 0.05631, 0.06933, 2.432e-03] + - [-0.09971, -0.02648, 0.0212, 8.122e-03] + note: |- + Reaction index: Chemkin #480; RMG #476 + Library reaction: restart + Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(84); +- equation: C8H11O(14) <=> H_rad(19) + C8H10O(84) # Reaction 480 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.4, -0.7266, -0.05034, 0.0239] + - [8.39, 1.122, -0.3417, -8.34e-03] + - [0.1285, 0.7291, -3.178e-03, -0.06145] + - [-0.3252, 0.2907, 0.09538, -0.01585] + - [-0.2218, 0.05725, 0.04676, 6.247e-03] + - [-0.07573, -0.01044, 3.81e-03, 4.18e-03] + note: |- + Reaction index: Chemkin #481; RMG #477 + Library reaction: restart + Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(84); +- equation: hydroperoxyl(17) + C8H10O(84) <=> 2BF_peroxyl_3(9) # Reaction 481 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.4939, 1.703, -0.1466, -0.03853] + - [3.745, 0.3341, 0.1505, 0.02674] + - [0.01391, -0.0372, -2.974e-03, 0.01155] + - [0.02083, -0.01366, -8.341e-03, -2.46e-03] + - [-0.04425, 0.01185, 4.917e-03, 3.942e-04] + - [-0.03581, 1.464e-03, 1.67e-03, 1.161e-03] + note: |- + Reaction index: Chemkin #482; RMG #478 + Library reaction: restart + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_3(9); C8H10O(84), 2BF_peroxyl_3(9); +- equation: hydroperoxyl(17) + C8H10O(84) <=> 2BF_peroxyl_2(7) # Reaction 482 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.748, 0.3773, -0.07074, -3.757e-03] + - [4.597, 0.6563, -0.1107, -0.01086] + - [-0.1894, 0.4261, -0.04374, -0.01573] + - [-0.1501, 0.1961, 0.0109, -0.01437] + - [-0.06783, 0.05487, 0.02898, -6.949e-03] + - [-0.02659, 3.485e-03, 0.02128, 6.155e-05] + note: |- + Reaction index: Chemkin #483; RMG #479 + Library reaction: restart + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(84), 2BF_peroxyl_2(7); +- equation: C3H6(33) + C5H5O(25) <=> H_rad(19) + C8H10O(84) # Reaction 483 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.022, -1.662, -7.281e-03, 0.02616] + - [14.24, 0.9982, -0.1436, 0.02922] + - [0.4897, 0.4101, -0.04175, -0.05961] + - [-0.05792, 0.1891, 0.06816, -0.04277] + - [-0.0541, 0.01109, 0.06742, 7.1e-03] + - [-0.02384, -0.0461, 0.01058, 0.01979] + note: |- + Reaction index: Chemkin #484; RMG #480 + Library reaction: restart + Flux pairs: C5H5O(25), C8H10O(84); C3H6(33), H_rad(19); +- equation: C8H11O(10) <=> H_rad(19) + C8H10O(84) # Reaction 484 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.7466, -0.7972, -0.1709, 0.1132] + - [7.298, 1.628, -0.1081, -0.07584] + - [0.08423, 0.6187, -9.571e-03, -0.05884] + - [-0.2803, 0.2638, 0.09344, -0.01282] + - [-0.1449, 0.02341, 0.0616, 2.194e-03] + - [-0.0586, -0.03292, 0.01637, 7.292e-03] + note: |- + Reaction index: Chemkin #485; RMG #481 + Library reaction: restart + Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(84); +- equation: C8H11O(55) <=> H_rad(19) + C8H10O(84) # Reaction 485 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.044, 0.4423, 0.1087, 4.297e-03] + - [12.97, 0.5414, -0.2093, 0.02723] + - [-0.06162, 0.3357, -0.09683, -0.01582] + - [-0.2707, 0.2422, -0.03958, -0.01622] + - [-0.1879, 0.09186, 0.02559, -0.02272] + - [-0.07555, 9.208e-03, 0.03316, -0.01217] + note: |- + Reaction index: Chemkin #486; RMG #482 + Library reaction: restart + Flux pairs: C8H11O(55), H_rad(19); C8H11O(55), C8H10O(84); +- equation: C8H11O(56) <=> H_rad(19) + C8H10O(84) # Reaction 486 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.995, 0.09018, -0.1015, -0.06055] + - [11.86, 0.6754, -0.1446, 0.0368] + - [-0.1658, 0.4384, -0.05268, -8.349e-03] + - [-0.216, 0.2915, -7.582e-03, -0.01207] + - [-0.1224, 0.08406, 0.03193, -0.01937] + - [-0.05367, -0.0116, 0.02924, -9.536e-03] + note: |- + Reaction index: Chemkin #487; RMG #483 + Library reaction: restart + Flux pairs: C8H11O(56), H_rad(19); C8H11O(56), C8H10O(84); +- equation: C8H11O(76) <=> H_rad(19) + C8H10O(84) # Reaction 487 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.43, -1.479, -0.3481, 5.694e-03] + - [19.18, 1.534, -0.02481, -2.751e-03] + - [-0.04391, 0.6078, -0.04185, -0.02617] + - [-0.2219, 0.2738, 0.01668, -0.02612] + - [-0.1616, 0.0962, 0.05054, -6.339e-03] + - [-0.1031, 0.01204, 0.03429, 5.741e-03] + note: |- + Reaction index: Chemkin #488; RMG #484 + Library reaction: restart + Flux pairs: C8H11O(76), H_rad(19); C8H11O(76), C8H10O(84); +- equation: C8H11O(77) <=> H_rad(19) + C8H10O(84) # Reaction 488 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.931, -1.536, -0.548, -0.06065] + - [9.851, 1.822, 0.0368, -3.674e-04] + - [-0.04069, 0.7027, 0.02581, -0.03183] + - [-0.3592, 0.2418, 0.05631, -0.01993] + - [-0.1991, 0.03128, 0.05882, 3.105e-03] + - [-0.08203, -0.01834, 0.02863, 0.01009] + note: |- + Reaction index: Chemkin #489; RMG #485 + Library reaction: restart + Flux pairs: C8H11O(77), H_rad(19); C8H11O(77), C8H10O(84); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(84) # Reaction 489 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.67, 0.1394, -0.299, -0.041] + - [17.97, 1.205, 0.06309, 4.315e-03] + - [-0.4945, 0.4524, 0.07162, -1.3e-03] + - [-0.3401, 0.06873, 0.06084, -1.733e-03] + - [-0.1368, -0.04399, 0.02334, 5.784e-03] + - [-0.04799, -0.02885, -4.601e-03, 5.686e-03] + note: |- + Reaction index: Chemkin #490; RMG #486 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(84); C6H6O(65), C8H10O(84); +- equation: 2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(84) + 2BF(1) # Reaction 490 + rate-constant: {A: 4.2106e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #491; RMG #487 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(84) + 2BF(1) # Reaction 491 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #492; RMG #488 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(84) + 2BF(1) # Reaction 492 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #493; RMG #489 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(84) + 2BF(1) # Reaction 493 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #494; RMG #490 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + 2BF_radical_3(8) <=> C8H10O(84) + 2BF(1) # Reaction 494 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 1.231} + note: |- + Reaction index: Chemkin #495; RMG #491 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_3(8), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(84) + 2BF(1) # Reaction 495 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #496; RMG #492 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(84) + 2BF(1) # Reaction 496 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #497; RMG #493 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H11O(10) <=> C8H10O(84) + 2BF(1) # Reaction 497 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #498; RMG #494 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_3(8), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(10) <=> C8H10O(84) + 2BF(1) # Reaction 498 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #499; RMG #495 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H11O(12) <=> C8H10O(84) + 2BF(1) # Reaction 499 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #500; RMG #496 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_3(8), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(12) <=> C8H10O(84) + 2BF(1) # Reaction 500 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #501; RMG #497 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H11O(14) <=> C8H10O(84) + 2BF(1) # Reaction 501 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #502; RMG #498 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_3(8), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(14) <=> C8H10O(84) + 2BF(1) # Reaction 502 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #503; RMG #499 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + C4H3O2(83) <=> C4H3O4(85) # Reaction 503 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.82, 0.8052, -0.1745, 3.668e-03] + - [-0.8107, 0.8108, -0.0444, -0.05383] + - [-0.265, 0.1867, 0.05281, -0.01765] + - [-0.04008, -0.01116, 0.02773, 6.528e-03] + - [-2.758e-03, -0.01609, 4.351e-03, 5.611e-03] + - [-0.01147, 2.978e-03, 1.384e-03, 1.163e-03] + note: |- + Reaction index: Chemkin #504; RMG #500 + Library reaction: restart + Flux pairs: O2(16), C4H3O4(85); C4H3O2(83), C4H3O4(85); +- equation: O2(16) + C4H3O2(83) <=> C4H3O4(85) # Reaction 504 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.88, -3.212e-05, -2.241e-05, -1.265e-05] + - [20.58, -1.399e-05, -9.764e-06, -5.512e-06] + - [-2.464, 3.196e-05, 2.23e-05, 1.259e-05] + - [-0.6056, 1.08e-05, 7.538e-06, 4.255e-06] + - [-0.1924, -4.582e-06, -3.197e-06, -1.804e-06] + - [-0.1157, 3.231e-06, 2.255e-06, 1.273e-06] + note: |- + Reaction index: Chemkin #505; RMG #501 + Library reaction: restart + Flux pairs: O2(16), C4H3O4(85); C4H3O2(83), C4H3O4(85); +- equation: C5H4O3(86) <=> C5H4O3(81) # Reaction 505 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.132, 1.991, -0.07859, -0.0105] + - [2.551, 0.3436, 0.01958, 0.01509] + - [-0.6009, 0.1274, -0.04084, -2.154e-04] + - [-0.1358, 0.09833, -0.01821, -2.35e-03] + - [-0.09396, 0.05144, -4.598e-03, -1.151e-03] + - [-0.08057, 0.01742, 8.852e-04, -1.495e-04] + note: |- + Reaction index: Chemkin #506; RMG #502 + Library reaction: restart + Flux pairs: C5H4O3(86), C5H4O3(81); +- equation: C5H4O3(82) <=> C5H4O3(86) # Reaction 506 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.887, 3.041, 9.029e-03, -0.02509] + - [-0.5658, -0.1569, -0.1788, 0.05466] + - [0.1479, 0.4617, -0.1037, -0.04181] + - [-0.1707, 0.2129, 0.1011, -0.01384] + - [-0.2496, -0.06483, 0.04822, 0.02943] + - [-0.1507, -0.07194, -0.01998, 5.747e-03] + note: |- + Reaction index: Chemkin #507; RMG #503 + Library reaction: restart + Flux pairs: C5H4O3(82), C5H4O3(86); +- equation: C4H3O2(87) <=> C4H3O2(83) # Reaction 507 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.103, 1.514, -0.1687, -8.651e-03] + - [5.751, 0.223, 0.08257, 0.01384] + - [-0.8999, 0.1309, 0.01144, -4.88e-03] + - [-0.2726, 0.03774, -1.066e-03, 2.366e-04] + - [-0.08318, 0.02304, -1.878e-03, -1.517e-03] + - [-0.01171, 6.511e-03, -1.339e-03, -1.864e-04] + note: |- + Reaction index: Chemkin #508; RMG #504 + Library reaction: restart + Flux pairs: C4H3O2(87), C4H3O2(83); +- equation: O2(16) + c-C4H5(69) <=> C4H5O2(88) # Reaction 508 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.82, 1.123, -0.1695, 2.76e-03] + - [-1.172, 0.7476, 0.08316, -0.03004] + - [-0.361, 0.1221, 0.05252, 5.512e-03] + - [-0.02692, -0.02893, 4.091e-03, 5.478e-03] + - [0.03667, -0.0221, -5.629e-03, 3.755e-04] + - [0.01705, -2.616e-03, -1.598e-03, -3.89e-04] + note: |- + Reaction index: Chemkin #509; RMG #505 + Library reaction: restart + Flux pairs: O2(16), C4H5O2(88); c-C4H5(69), C4H5O2(88); +- equation: 2BF(1) <=> NC3H7(24) + C5H5O(48) # Reaction 509 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.51, -1.61, -0.284, 0.03055] + - [35.57, 1.042, -0.3307, -0.06162] + - [0.1465, 0.7403, 0.04415, -0.03659] + - [-0.4181, 0.2036, 0.09528, 0.03285] + - [-0.1979, -0.01772, 0.01435, 3.239e-03] + - [-6.869e-03, -0.01903, -8.12e-04, -0.01938] + note: |- + Reaction index: Chemkin #510; RMG #506 + Library reaction: restart + Flux pairs: 2BF(1), NC3H7(24); 2BF(1), C5H5O(48); +- equation: C4H3O2(89) <=> C4H3O2(83) # Reaction 510 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.269, 2.355, -0.1389, 0.01613] + - [7.652, 0.447, -0.09513, -5.184e-03] + - [-0.5003, 0.1651, -1.645e-03, -0.01604] + - [-0.3044, 0.04003, 0.01556, -5.905e-03] + - [-0.09437, 6.006e-03, 8.336e-03, -4.274e-04] + - [0.02794, 7.03e-03, -7.464e-05, 4.982e-04] + note: |- + Reaction index: Chemkin #511; RMG #507 + Library reaction: restart + Flux pairs: C4H3O2(89), C4H3O2(83); +- equation: C4H3O2(89) <=> C4H3O2(87) # Reaction 511 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.395, 2.461, -0.1431, 0.01694] + - [8.398, 0.5592, -0.1026, -0.01754] + - [-0.1891, 0.2058, 6.215e-03, -0.02059] + - [-0.1609, 0.0459, 0.02137, -5.002e-03] + - [-0.03266, 2.615e-03, 9.747e-03, 1.096e-03] + - [0.01392, 4.427e-03, -1.042e-04, 1.075e-03] + note: |- + Reaction index: Chemkin #512; RMG #508 + Library reaction: restart + Flux pairs: C4H3O2(89), C4H3O2(87); +- equation: O2(16) + PC4H9(44) <=> PC4H9O2(90) # Reaction 512 + rate-constant: {A: 6.865e+16, b: -1.627, Ea: 0.199} + note: |- + Reaction index: Chemkin #513; RMG #509 + Library reaction: CurranPentane + Flux pairs: O2(16), PC4H9O2(90); PC4H9(44), PC4H9O2(90); +- equation: C4H3O2(83) <=> CO(67) + C2H3CO(91) # Reaction 513 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.681, 1.432, -0.1866, -0.02463] + - [15.14, 0.1593, 0.08086, 8.95e-04] + - [-0.9893, 0.0932, 0.01191, -8.138e-03] + - [-0.3397, 0.02569, 4.424e-03, 2.538e-03] + - [-0.09943, 0.02213, 3.882e-03, 1.607e-03] + - [-0.01104, 6.626e-03, 3.208e-03, 2.001e-03] + note: |- + Reaction index: Chemkin #514; RMG #510 + Library reaction: restart + Flux pairs: C4H3O2(83), CO(67); C4H3O2(83), C2H3CO(91); +- equation: C4H3O2(87) <=> CO(67) + C2H3CO(91) # Reaction 514 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.6566, 0.4856, -0.1464, 0.01617] + - [9.515, 0.5873, -0.1019, -0.01998] + - [-0.1901, 0.2116, 9.553e-03, -0.02135] + - [-0.04943, 0.04361, 0.02295, -4.486e-03] + - [-5.089e-03, -5.095e-05, 9.858e-03, 1.58e-03] + - [-2.736e-03, 3.179e-03, -2.964e-04, 1.179e-03] + note: |- + Reaction index: Chemkin #515; RMG #511 + Library reaction: restart + Flux pairs: C4H3O2(87), CO(67); C4H3O2(87), C2H3CO(91); +- equation: C4H3O2(89) <=> CO(67) + C2H3CO(91) # Reaction 515 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.232, 1.887, -0.06359, -0.02362] + - [0.5519, 0.1166, 0.06265, 0.02028] + - [-0.1867, -5.963e-03, -4.879e-04, 2.226e-03] + - [-0.1109, 4.815e-03, 1.871e-03, 3.231e-04] + - [-0.01443, -7.023e-03, -2.906e-03, -3.068e-04] + - [0.02118, -2.837e-03, -1.847e-03, -9.203e-04] + note: |- + Reaction index: Chemkin #516; RMG #512 + Library reaction: restart + Flux pairs: C4H3O2(89), CO(67); C4H3O2(89), C2H3CO(91); +- equation: O(73) + C2H4(30) <=> OH_rad(18) + C2H3(92) # Reaction 516 + rate-constant: {A: 1.0e+07, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #517; RMG #513 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(30), C2H3(92); O(73), OH_rad(18); +- equation: C2H4(30) + C2H4(30) <=> C2H3(92) + C2H5(35) # Reaction 517 + rate-constant: {A: 4.82e+14, b: 0.0, Ea: 71.53} + note: |- + Reaction index: Chemkin #518; RMG #514 + Library reaction: CurranPentane + Flux pairs: C2H4(30), C2H5(35); C2H4(30), C2H3(92); +- equation: H_rad(19) + C2H3(92) (+M) <=> C2H4(30) (+M) # Reaction 518 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3.32} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 0.28} + Troe: {A: 0.782, T3: 208.0, T1: 2660.0, T2: 6100.0} + efficiencies: {CH4(72): 2.0, H2O(75): 6.0, CO2(114): 2.0, CO(67): 1.5, + H2(54): 2.0} + note: |- + Reaction index: Chemkin #519; RMG #515 + Library reaction: CurranPentane + Flux pairs: H_rad(19), C2H4(30); C2H3(92), C2H4(30); +- equation: H_rad(19) + C2H4(30) <=> H2(54) + C2H3(92) # Reaction 519 + rate-constant: {A: 5.07e+07, b: 1.93, Ea: 12.95} + note: |- + Reaction index: Chemkin #520; RMG #516 + Library reaction: CurranPentane + Flux pairs: C2H4(30), C2H3(92); H_rad(19), H2(54); +- equation: OH_rad(18) + C2H4(30) <=> H2O(75) + C2H3(92) # Reaction 520 + rate-constant: {A: 2.23e+04, b: 2.745, Ea: 2.216} + note: |- + Reaction index: Chemkin #521; RMG #517 + Library reaction: CurranPentane + Flux pairs: C2H4(30), C2H3(92); OH_rad(18), H2O(75); +- equation: O2(16) + C2H4(30) <=> hydroperoxyl(17) + C2H3(92) # Reaction 521 + rate-constant: {A: 4.22e+13, b: 0.0, Ea: 57.623} + note: |- + Reaction index: Chemkin #522; RMG #518 + Library reaction: CurranPentane + Flux pairs: C2H4(30), C2H3(92); O2(16), hydroperoxyl(17); +- equation: O2(16) + C2H3(92) <=> OH_rad(18) + CHCHO(59) # Reaction 522 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.91e+11, b: -0.11, Ea: 2.131} + - {P: 0.1 atm, A: 1.13e+09, b: 0.55, Ea: 0.046} + - {P: 0.316 atm, A: 8.46e+08, b: 0.56, Ea: 1.0e-03} + - {P: 1.0 atm, A: 2.75e+14, b: -1.83, Ea: 5.0e-03} + - {P: 3.16 atm, A: 2.58e+20, b: -2.84, Ea: 7.53} + - {P: 10.0 atm, A: 9.18e+14, b: -2.26, Ea: 0.0} + - {P: 31.6 atm, A: 6.11e+25, b: -4.21, Ea: 13.05} + - {P: 100.0 atm, A: 1.65e+30, b: -5.35, Ea: 18.43} + note: |- + Reaction index: Chemkin #523; RMG #519 + Library reaction: CurranPentane +- equation: O2(16) + C2H3(92) <=> OH_rad(18) + CHCHO(59) # Reaction 523 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 9.91e+11, b: -0.66, Ea: -1.0e-03} + - {P: 0.1 atm, A: 6.94e+14, b: -1.16, Ea: 4.542} + - {P: 0.316 atm, A: 2.79e+13, b: -0.72, Ea: 3.479} + - {P: 1.0 atm, A: 4.99e+11, b: -0.14, Ea: 1.995} + - {P: 3.16 atm, A: 2.35e+10, b: 0.23, Ea: 1.573} + - {P: 10.0 atm, A: 1.7e+14, b: -0.82, Ea: 4.45} + - {P: 31.6 atm, A: 1.42e+11, b: 0.05, Ea: 3.774} + - {P: 100.0 atm, A: 3.17e+11, b: -0.02, Ea: 5.338} + note: |- + Reaction index: Chemkin #524; RMG #519 + Library reaction: CurranPentane +- equation: O2(16) + C2H3(92) <=> OH_rad(18) + CH2CO(61) # Reaction 524 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 866.0, b: 2.41, Ea: 6.061} + - {P: 0.1 atm, A: 891.0, b: 2.41, Ea: 6.078} + - {P: 0.316 atm, A: 943.0, b: 2.4, Ea: 6.112} + - {P: 1.0 atm, A: 1060.0, b: 2.39, Ea: 6.18} + - {P: 3.16 atm, A: 1090.0, b: 2.38, Ea: 6.179} + - {P: 10.0 atm, A: 1390.0, b: 2.36, Ea: 6.074} + - {P: 31.6 atm, A: 2.49e+06, b: 1.42, Ea: 8.48} + - {P: 100.0 atm, A: 1.66e+10, b: 0.36, Ea: 12.01} + note: |- + Reaction index: Chemkin #525; RMG #520 + Library reaction: CurranPentane +- equation: O2(16) + C2H3(92) <=> OH_rad(18) + CH2CO(61) # Reaction 525 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 0.182, b: 3.12, Ea: 1.331} + - {P: 0.1 atm, A: 0.207, b: 3.11, Ea: 1.383} + - {P: 0.316 atm, A: 0.271, b: 3.08, Ea: 1.496} + - {P: 1.0 atm, A: 0.526, b: 3.01, Ea: 1.777} + - {P: 3.16 atm, A: 1.37, b: 2.9, Ea: 2.225} + - {P: 10.0 atm, A: 0.419, b: 2.93, Ea: 2.052} + - {P: 31.6 atm, A: 1.19e-04, b: 4.21, Ea: 2.043} + - {P: 100.0 atm, A: 1.3e-03, b: 3.97, Ea: 3.414} + note: |- + Reaction index: Chemkin #526; RMG #520 + Library reaction: CurranPentane +- equation: CO(67) + C2H3(92) <=> C2H3CO(91) # Reaction 526 + rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4.81} + note: |- + Reaction index: Chemkin #527; RMG #521 + Library reaction: CurranPentane + Flux pairs: CO(67), C2H3CO(91); C2H3(92), C2H3CO(91); +- equation: CH3(29) + C2H3(92) (+M) <=> C3H6(33) (+M) # Reaction 527 + duplicate: true + type: falloff + low-P-rate-constant: {A: 4.27e+58, b: -11.94, Ea: 9.77} + high-P-rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.175, T3: 1340.0, T1: 6.0e+04, T2: 1.01e+04} + note: |- + Reaction index: Chemkin #528; RMG #522 + Library reaction: CurranPentane + Flux pairs: CH3(29), C3H6(33); C2H3(92), C3H6(33); +- equation: C3H6(33) <=> CH3(29) + C2H3(92) # Reaction 528 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.88e+78, b: -18.7, Ea: 130.0} + - {P: 0.1 atm, A: 8.73e+76, b: -17.9, Ea: 132.0} + - {P: 1.0 atm, A: 5.8e+75, b: -17.2, Ea: 134.0} + - {P: 10.0 atm, A: 8.12e+71, b: -15.8, Ea: 136.0} + - {P: 100.0 atm, A: 2.15e+64, b: -13.4, Ea: 135.0} + note: |- + Reaction index: Chemkin #529; RMG #523 + Library reaction: CurranPentane +- equation: C3H6(33) <=> CH3(29) + C2H3(92) # Reaction 529 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.69e+59, b: -13.6, Ea: 113.29} + - {P: 0.1 atm, A: 2.0e+60, b: -13.7, Ea: 114.89} + - {P: 1.0 atm, A: 6.7e+54, b: -11.8, Ea: 113.84} + - {P: 10.0 atm, A: 1.06e+47, b: -9.27, Ea: 111.51} + - {P: 100.0 atm, A: 7.29e+38, b: -6.7, Ea: 108.74} + note: |- + Reaction index: Chemkin #530; RMG #523 + Library reaction: CurranPentane +- equation: CH3(29) + C2H4(30) <=> CH4(72) + C2H3(92) # Reaction 530 + duplicate: true + rate-constant: {A: 976.0, b: 2.947, Ea: 15.148} + note: |- + Reaction index: Chemkin #531; RMG #524 + Library reaction: CurranPentane +- equation: CH3(29) + C2H4(30) <=> CH4(72) + C2H3(92) # Reaction 531 + duplicate: true + rate-constant: {A: 8.13e-05, b: 4.417, Ea: 8.836} + note: |- + Reaction index: Chemkin #532; RMG #524 + Library reaction: CurranPentane +- equation: C2H3(92) + C2H3(92) <=> H_rad(19) + C4H5-N(68) # Reaction 532 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0263 atm, A: 1.1e+24, b: -3.28, Ea: 12.395} + - {P: 0.12 atm, A: 4.6e+24, b: -3.38, Ea: 14.65} + - {P: 1.0 atm, A: 2.4e+20, b: -2.04, Ea: 15.361} + note: |- + Reaction index: Chemkin #533; RMG #525 + Library reaction: CurranPentane + Flux pairs: C2H3(92), C4H5-N(68); C2H3(92), H_rad(19); +- equation: hydroperoxyl(17) + C4H5-N(68) => OH_rad(18) + CH2CO(61) + C2H3(92) # Reaction 533 + rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #534; RMG #526 + Library reaction: CurranPentane + Flux pairs: C4H5-N(68), CH2CO(61); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), C2H3(92); +- equation: O(73) + C2H3(92) <=> H_rad(19) + CH2CO(61) # Reaction 534 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #535; RMG #527 + Library reaction: FFCM1(-) + Flux pairs: C2H3(92), CH2CO(61); O(73), H_rad(19); +- equation: O(73) + C2H3(92) <=> CO(67) + CH3(29) # Reaction 535 + rate-constant: {A: 4.8e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #536; RMG #528 + Library reaction: JetSurF2.0 + Flux pairs: C2H3(92), CO(67); O(73), CH3(29); +- equation: C2H3(92) + PB8(20) <=> C2H4(30) + 2BF(1) # Reaction 536 + rate-constant: {A: 8.43e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #537; RMG #529 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C +- equation: C2H3(92) + PB9(21) <=> C2H4(30) + 2BF(1) # Reaction 537 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #538; RMG #530 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3(92) + PB10(22) <=> C2H4(30) + 2BF(1) # Reaction 538 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #539; RMG #531 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C7H8O(58) <=> C2H3(92) + C5H5O(25) # Reaction 539 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.72, 0.5677, -0.1732, 0.01385] + - [25.16, 0.489, -0.07329, -0.0234] + - [-0.3629, 0.2052, -0.01189, -0.01015] + - [-0.2032, 0.09211, 3.144e-03, -8.211e-03] + - [-0.1165, 0.04356, 7.765e-03, -7.398e-03] + - [-0.06168, 0.01449, 7.825e-03, -3.074e-03] + note: |- + Reaction index: Chemkin #540; RMG #532 + Library reaction: restart + Flux pairs: C7H8O(58), C2H3(92); C7H8O(58), C5H5O(25); +- equation: C7H8O(62) <=> C2H3(92) + C5H5O(25) # Reaction 540 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.28, 0.6651, -0.3245, -0.02509] + - [23.6, 0.7669, 0.09337, -0.02008] + - [-0.796, 0.197, 0.06654, -3.949e-03] + - [-0.5059, 0.06673, 0.0316, 5.561e-03] + - [-0.2655, 0.0376, 9.196e-03, 2.835e-03] + - [-0.112, 0.01667, 2.514e-03, 6.732e-04] + note: |- + Reaction index: Chemkin #541; RMG #533 + Library reaction: restart + Flux pairs: C7H8O(62), C2H3(92); C7H8O(62), C5H5O(25); +- equation: C7H8O(63) <=> C2H3(92) + C5H5O(25) # Reaction 541 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.323, 0.7682, -0.3156, -0.03155] + - [11.99, 0.887, 0.1239, -0.0226] + - [-1.054, 0.2032, 0.08529, 3.926e-03] + - [-0.4761, 0.02629, 0.03175, 0.01182] + - [-0.1664, 3.275e-03, 3.018e-03, 4.172e-03] + - [-0.05186, 3.553e-04, -1.315e-03, 2.226e-04] + note: |- + Reaction index: Chemkin #542; RMG #534 + Library reaction: restart + Flux pairs: C7H8O(63), C2H3(92); C7H8O(63), C5H5O(25); +- equation: C7H8O(64) <=> C2H3(92) + C5H5O(25) # Reaction 542 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.171, 0.7282, -0.319, -0.02923] + - [14.67, 0.8457, 0.1113, -0.0221] + - [-0.8199, 0.2069, 0.07854, 3.281e-04] + - [-0.5494, 0.04536, 0.03289, 9.317e-03] + - [-0.2129, 0.01701, 6.172e-03, 3.828e-03] + - [-0.04865, 5.848e-03, 3.395e-04, 4.97e-04] + note: |- + Reaction index: Chemkin #543; RMG #535 + Library reaction: restart + Flux pairs: C7H8O(64), C2H3(92); C7H8O(64), C5H5O(25); +- equation: C2H3(92) + NC3H7(24) <=> C2H4(30) + C3H6(33) # Reaction 543 + rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #544; RMG #536 + Template reaction: Disproportionation + Flux pairs: NC3H7(24), C3H6(33); C2H3(92), C2H4(30); + Matched reaction 29 C2H3-2 + C3H7-2 <=> C2H4-2 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C] + family: Disproportionation +- equation: C2H3(92) + IC3H7(43) <=> C2H4(30) + C3H6(33) # Reaction 544 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #545; RMG #537 + Library reaction: restart + Flux pairs: IC3H7(43), C3H6(33); C2H3(92), C2H4(30); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: C7H8O(58) <=> C2H3(92) + C5H5O(46) # Reaction 545 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.48, 1.71, -0.1465, -0.04175] + - [36.53, -0.21, -0.09974, -0.02174] + - [-0.3033, 0.093, 0.03648, 3.65e-03] + - [-0.1133, 0.05087, 0.01149, -6.758e-03] + - [-0.1005, 0.01251, 4.808e-03, -8.926e-04] + - [-0.09709, 0.02199, 0.01344, 3.569e-03] + note: |- + Reaction index: Chemkin #546; RMG #538 + Library reaction: restart + Flux pairs: C7H8O(58), C2H3(92); C7H8O(58), C5H5O(46); +- equation: C7H8O(70) <=> C2H3(92) + C5H5O(25) # Reaction 546 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.92, -0.5849, -0.3128, 0.0146] + - [29.65, 1.36, -0.07562, -0.05366] + - [-0.1784, 0.4718, 0.04357, -8.75e-03] + - [-0.307, 0.08895, 0.04484, -4.723e-04] + - [-0.1039, -0.01476, 0.02303, -2.671e-03] + - [-9.31e-03, -0.01659, 4.023e-03, -1.242e-03] + note: |- + Reaction index: Chemkin #547; RMG #539 + Library reaction: restart + Flux pairs: C7H8O(70), C2H3(92); C7H8O(70), C5H5O(25); +- equation: C2H3(92) + C6H7O(36) <=> C2H4(30) + C6H6O(65) # Reaction 547 + rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #548; RMG #540 + Library reaction: restart + Flux pairs: C6H7O(36), C6H6O(65); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3(92) + C6H7O(39) <=> C2H4(30) + C6H6O(65) # Reaction 548 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #549; RMG #541 + Library reaction: restart + Flux pairs: C6H7O(39), C6H6O(65); C2H3(92), C2H4(30); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C2H4(30) + C6H6O(65) <=> C2H3(92) + C6H7O(36) # Reaction 549 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.67, -0.215, -0.1257, -0.04885] + - [26.89, 0.1796, 0.09903, 0.03261] + - [0.1488, 0.03654, 0.0245, 0.01233] + - [0.02837, -5.771e-03, -1.396e-03, 1.459e-03] + - [-1.954e-03, -5.065e-03, -2.98e-03, -1.063e-03] + - [2.615e-03, -2.121e-03, -1.506e-03, -8.25e-04] + note: |- + Reaction index: Chemkin #550; RMG #542 + Library reaction: restart + Flux pairs: C6H6O(65), C6H7O(36); C2H4(30), C2H3(92); +- equation: C2H3(92) + 2BF(1) <=> C2H4(30) + 2BF_radical_2(6) # Reaction 550 + rate-constant: {A: 4.58812, b: 3.67, Ea: 5.348} + note: |- + Reaction index: Chemkin #551; RMG #543 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_2(6); C2H3(92), C2H4(30); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C2H3(92) + 2BF(1) <=> C2H4(30) + 2BF_radical_1(4) # Reaction 551 + rate-constant: {A: 4.58812, b: 3.67, Ea: 5.348} + note: |- + Reaction index: Chemkin #552; RMG #544 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_1(4); C2H3(92), C2H4(30); + Estimated using an average for rate rule [C/H2/NonDeC;Cd_Cd\H2_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C2H4(30) + 2BF_radical_3(8) <=> C2H3(92) + 2BF(1) # Reaction 552 + rate-constant: {A: 0.07, b: 4.34, Ea: 27.141} + note: |- + Reaction index: Chemkin #553; RMG #545 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_3(8), 2BF(1); C2H4(30), C2H3(92); + From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H/CdCs + Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H/CdCs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: C2H3(92) + 2BF(1) <=> C2H4(30) + 2BF_radical_0(2) # Reaction 553 + rate-constant: {A: 2.24459e-04, b: 4.71, Ea: 3.5} + note: |- + Reaction index: Chemkin #554; RMG #546 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_0(2); C2H3(92), C2H4(30); + Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C2H3(92) + 2BF(1) <=> C2H4(30) + C8H11O(10) # Reaction 554 + rate-constant: {A: 6.21e-04, b: 4.814, Ea: 9.628} + note: |- + Reaction index: Chemkin #555; RMG #547 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), C8H11O(10); C2H3(92), C2H4(30); + From training reaction 178 used for Cd/H/Cd;Cd_Cd\H2_pri_rad + Exact match found for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from 39.8 to 40.3 kJ/mol to match endothermicity of reaction. + Ea raised from 40.3 to 40.3 kJ/mol to match endothermicity of reaction. +- equation: C2H3(92) + 2BF(1) <=> C2H4(30) + C8H11O(12) # Reaction 555 + rate-constant: {A: 6.21e-04, b: 4.814, Ea: 9.481} + note: |- + Reaction index: Chemkin #556; RMG #548 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), C8H11O(12); C2H3(92), C2H4(30); + From training reaction 178 used for Cd/H/Cd;Cd_Cd\H2_pri_rad + Exact match found for rate rule [Cd/H/Cd;Cd_Cd\H2_pri_rad] + Euclidian distance = 0 + family: H_Abstraction + Ea raised from 39.3 to 39.7 kJ/mol to match endothermicity of reaction. + Ea raised from 39.7 to 39.7 kJ/mol to match endothermicity of reaction. +- equation: C2H4(30) + C8H11O(14) <=> C2H3(92) + 2BF(1) # Reaction 556 + rate-constant: {A: 0.0364647, b: 4.34, Ea: 10.222} + note: |- + Reaction index: Chemkin #557; RMG #549 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); C2H4(30), C2H3(92); + Estimated using template [Cd/H2/NonDeC;Cd_sec_rad] for rate rule [Cd/H2/NonDeC;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: PC4H9O2(90) <=> C4H8OOH1-3(93) # Reaction 557 + rate-constant: {A: 1.36e+07, b: 1.3, Ea: 18.2} + note: |- + Reaction index: Chemkin #558; RMG #550 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(90), C4H8OOH1-3(93); +- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(94) # Reaction 558 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.371} + note: |- + Reaction index: Chemkin #559; RMG #551 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(94); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + 2BF_radical_2(6) <=> hydroperoxyl(17) + C8H10O(94) # Reaction 559 + rate-constant: {A: 4.11904e+14, b: -1.084, Ea: 4.801} + note: |- + Reaction index: Chemkin #560; RMG #552 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(94); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(94) # Reaction 560 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.924, 1.187, -0.2604, -5.844e-03] + - [10.97, 0.5799, 0.09878, -0.05228] + - [-0.2661, 0.09033, 0.07375, 0.01628] + - [-0.1987, 0.05074, 0.02648, 0.01063] + - [-0.139, 0.03867, 0.01451, 2.686e-03] + - [-0.06574, 4.862e-03, 6.629e-03, 3.456e-03] + note: |- + Reaction index: Chemkin #561; RMG #553 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(94); +- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(94) # Reaction 561 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.742, 0.9364, 0.1384, -0.01204] + - [10.92, 0.2675, -0.1554, 0.04949] + - [-0.3327, 0.2899, -0.09276, 4.142e-04] + - [-0.2894, 0.1741, -0.02188, -7.693e-03] + - [-0.1572, 0.08867, 6.675e-03, -0.01876] + - [-0.05479, 0.02437, 0.01642, -0.01513] + note: |- + Reaction index: Chemkin #562; RMG #554 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(94); +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(94) # Reaction 562 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.2, -0.4043, -0.1572, 5.079e-04] + - [13.17, 1.122, -0.03689, 0.0113] + - [-0.02, 0.5818, -0.06299, -0.01266] + - [-0.3188, 0.2844, 9.64e-03, -0.01852] + - [-0.197, 0.09575, 0.04968, -0.01718] + - [-0.08734, -8.459e-03, 0.03948, -2.712e-03] + note: |- + Reaction index: Chemkin #563; RMG #555 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(94); +- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(94) # Reaction 563 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.57, -0.6643, 0.05024, -4.034e-03] + - [17.22, 0.925, -0.2861, 0.03546] + - [-0.04607, 0.6274, -0.1173, -0.02882] + - [-0.1714, 0.255, 0.01071, -0.024] + - [-0.1367, 0.07477, 0.0341, -0.01594] + - [-0.08964, 0.01544, 0.01935, -5.383e-03] + note: |- + Reaction index: Chemkin #564; RMG #556 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(94); +- equation: C8H11O(12) <=> H_rad(19) + C8H10O(94) # Reaction 564 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.2717, -0.04466, -0.2049, -0.05221] + - [7.368, 1.279, 0.01405, 0.02651] + - [0.4218, 0.2618, -0.01783, 0.01326] + - [-0.08936, 0.1399, -0.01354, -0.01082] + - [-0.2088, 0.08874, 0.02932, -0.02095] + - [-0.132, 0.01484, 0.03529, -7.966e-03] + note: |- + Reaction index: Chemkin #565; RMG #557 + Library reaction: restart + Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(94); +- equation: C8H11O(14) <=> H_rad(19) + C8H10O(94) # Reaction 565 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.3325, -0.5947, 0.02866, 0.01234] + - [7.031, 0.9766, -0.2705, 0.03483] + - [0.08156, 0.6308, -0.07867, -0.03863] + - [-0.239, 0.3045, 0.01738, -0.02644] + - [-0.2134, 0.134, 0.03159, -0.01632] + - [-0.1226, 0.02879, 0.02908, -6.443e-03] + note: |- + Reaction index: Chemkin #566; RMG #558 + Library reaction: restart + Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(94); +- equation: hydroperoxyl(17) + C8H10O(94) <=> 2BF_peroxyl_1(5) # Reaction 566 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.458, 0.285, -0.07277, -6.888e-05] + - [2.647, 0.5068, -0.1219, -3.85e-03] + - [0.05222, 0.354, -0.06743, -0.01097] + - [-0.0747, 0.1906, -0.01569, -0.01427] + - [-0.05043, 0.07681, 0.01147, -0.01126] + - [-0.0248, 0.02333, 0.01541, -5.423e-03] + note: |- + Reaction index: Chemkin #567; RMG #559 + Library reaction: restart + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(94), 2BF_peroxyl_1(5); +- equation: hydroperoxyl(17) + C8H10O(94) <=> 2BF_peroxyl_2(7) # Reaction 567 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.588, 0.3532, -0.06555, -3.968e-03] + - [2.616, 0.6238, -0.1058, -0.01032] + - [-0.08659, 0.4247, -0.04887, -0.01401] + - [-0.1362, 0.2142, 2.126e-03, -0.01334] + - [-0.07305, 0.0715, 0.02421, -7.598e-03] + - [-0.02945, 9.351e-03, 0.02163, -1.217e-03] + note: |- + Reaction index: Chemkin #568; RMG #560 + Library reaction: restart + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_2(7); C8H10O(94), 2BF_peroxyl_2(7); +- equation: C3H6(33) + C5H5O(25) <=> H_rad(19) + C8H10O(94) # Reaction 568 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.545, -0.552, -0.2149, -0.02568] + - [10.0, 0.5461, 0.1629, -0.01724] + - [0.1176, -8.677e-03, 0.04266, 0.03256] + - [0.01719, -1.122e-03, 3.261e-04, 6.085e-03] + - [2.341e-03, 0.01603, 4.824e-03, -5.32e-04] + - [-0.01078, -2.499e-03, 9.891e-04, 1.287e-03] + note: |- + Reaction index: Chemkin #569; RMG #561 + Library reaction: restart + Flux pairs: C5H5O(25), C8H10O(94); C3H6(33), H_rad(19); +- equation: C8H11O(10) <=> H_rad(19) + C8H10O(94) # Reaction 569 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.4585, 0.6244, -0.04965, -0.04989] + - [6.918, 0.6378, -0.04588, 0.06532] + - [0.1441, 0.3897, -0.04777, -2.543e-03] + - [-0.1064, 0.1381, -6.223e-03, -0.0139] + - [-0.1076, 0.04118, 0.01853, -0.02028] + - [-0.08554, 7.203e-03, 0.02811, -0.01078] + note: |- + Reaction index: Chemkin #570; RMG #562 + Library reaction: restart + Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(94); +- equation: C8H11O(55) <=> H_rad(19) + C8H10O(94) # Reaction 570 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.646, 0.5493, 0.04922, 0.02704] + - [11.62, 0.4391, -0.1516, 2.468e-03] + - [-0.2021, 0.31, -0.09429, -0.01168] + - [-0.2724, 0.1943, -0.02548, -0.01489] + - [-0.1963, 0.1004, 0.01257, -0.0173] + - [-0.08858, 0.02914, 0.02164, -0.01171] + note: |- + Reaction index: Chemkin #571; RMG #563 + Library reaction: restart + Flux pairs: C8H11O(55), H_rad(19); C8H11O(55), C8H10O(94); +- equation: C8H11O(56) <=> H_rad(19) + C8H10O(94) # Reaction 571 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.643, 0.1628, -0.166, -0.03933] + - [10.52, 0.5957, -0.08844, 0.01271] + - [-0.2944, 0.4145, -0.04743, -5.487e-03] + - [-0.2176, 0.2488, 4.528e-03, -0.01096] + - [-0.1323, 0.0936, 0.01852, -0.01368] + - [-0.06777, 7.851e-03, 0.01851, -9.286e-03] + note: |- + Reaction index: Chemkin #572; RMG #564 + Library reaction: restart + Flux pairs: C8H11O(56), H_rad(19); C8H11O(56), C8H10O(94); +- equation: C8H11O(76) <=> H_rad(19) + C8H10O(94) # Reaction 572 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.28, -0.7441, -0.2247, -0.02463] + - [20.61, 1.227, 0.02894, 0.03723] + - [0.04675, 0.5149, -0.09506, -8.789e-03] + - [-0.07315, 0.2786, -0.01706, -0.01447] + - [-0.1416, 0.1285, 0.03963, -0.01765] + - [-0.1542, 0.01967, 0.0392, -7.262e-03] + note: |- + Reaction index: Chemkin #573; RMG #565 + Library reaction: restart + Flux pairs: C8H11O(76), H_rad(19); C8H11O(76), C8H10O(94); +- equation: C8H11O(77) <=> H_rad(19) + C8H10O(94) # Reaction 573 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.466, -0.8468, -0.4064, -0.08543] + - [11.07, 1.443, 0.07911, 0.04317] + - [0.02639, 0.6022, -0.03851, -0.013] + - [-0.21, 0.2579, 0.01447, -0.01778] + - [-0.18, 0.07392, 0.05271, -0.01245] + - [-0.1318, -0.01073, 0.04206, 1.727e-04] + note: |- + Reaction index: Chemkin #574; RMG #566 + Library reaction: restart + Flux pairs: C8H11O(77), H_rad(19); C8H11O(77), C8H10O(94); +- equation: C8H10O(94) <=> C8H10O(84) # Reaction 574 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.49, 0.5238, -0.1683, 0.03206] + - [24.16, 0.7595, -0.1795, 8.263e-03] + - [-0.349, 0.4063, -0.03627, -0.02084] + - [-0.2523, 0.1851, 0.02007, -0.01741] + - [-0.1572, 0.08274, 0.02323, -6.504e-03] + - [-0.09735, 0.04157, 0.01145, 2.213e-04] + note: |- + Reaction index: Chemkin #575; RMG #567 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(84); +- equation: 2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(94) + 2BF(1) # Reaction 575 + rate-constant: {A: 4.2106e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #576; RMG #568 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 4.0 +- equation: 2BF_radical_2(6) + 2BF_radical_2(6) <=> C8H10O(94) + 2BF(1) # Reaction 576 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #577; RMG #569 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_2(6), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(94) + 2BF(1) # Reaction 577 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #578; RMG #570 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(94) + 2BF(1) # Reaction 578 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.229} + note: |- + Reaction index: Chemkin #579; RMG #571 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + 2BF_radical_3(8) <=> C8H10O(94) + 2BF(1) # Reaction 579 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.16} + note: |- + Reaction index: Chemkin #580; RMG #572 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_2(6), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(94) + 2BF(1) # Reaction 580 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #581; RMG #573 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(94) + 2BF(1) # Reaction 581 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #582; RMG #574 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(10) <=> C8H10O(94) + 2BF(1) # Reaction 582 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #583; RMG #575 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(10) <=> C8H10O(94) + 2BF(1) # Reaction 583 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #584; RMG #576 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_2(6), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(12) <=> C8H10O(94) + 2BF(1) # Reaction 584 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #585; RMG #577 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(12) <=> C8H10O(94) + 2BF(1) # Reaction 585 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #586; RMG #578 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_2(6), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(14) <=> C8H10O(94) + 2BF(1) # Reaction 586 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #587; RMG #579 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O(14) <=> C8H10O(94) + 2BF(1) # Reaction 587 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #588; RMG #580 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_2(6), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H10O(95) <=> C8H10O(84) # Reaction 588 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.22, -0.4806, -0.4304, 0.03847] + - [26.41, 1.93, -0.129, -0.03642] + - [-0.9663, 0.5691, 0.1085, -0.04509] + - [-0.6569, 0.05539, 0.08759, 0.01208] + - [-0.2622, -7.285e-03, 7.648e-03, 0.01601] + - [-0.07389, 0.03673, -0.01724, -1.357e-03] + note: |- + Reaction index: Chemkin #589; RMG #581 + Library reaction: restart + Flux pairs: C8H10O(95), C8H10O(84); +- equation: C8H10O(95) <=> C8H10O(94) # Reaction 589 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.058, 0.8297, -0.1653, 1.936e-03] + - [2.807, 0.9448, -0.07009, -0.04156] + - [-0.3235, 0.2556, 0.06176, -0.01383] + - [-0.1506, 0.05496, 0.03359, 0.01105] + - [-0.09992, 0.03809, 3.983e-03, 8.856e-03] + - [-0.06361, 0.02557, -2.904e-03, 3.848e-03] + note: |- + Reaction index: Chemkin #590; RMG #582 + Library reaction: restart + Flux pairs: C8H10O(95), C8H10O(94); +- equation: C4H3O4(96) <=> O2(16) + C4H3O2(83) # Reaction 590 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.336, 1.778, -0.1124, -0.03132] + - [1.552, 0.2544, 0.1237, 0.03009] + - [-0.1391, -0.01518, -9.947e-04, 5.132e-03] + - [-0.04988, -0.01265, -7.295e-03, -2.482e-03] + - [-0.04673, -3.159e-03, -2.178e-03, -1.09e-03] + - [-0.03426, -1.673e-03, -8.824e-04, -3.0e-04] + note: |- + Reaction index: Chemkin #591; RMG #583 + Library reaction: restart + Flux pairs: C4H3O4(96), O2(16); C4H3O4(96), C4H3O2(83); +- equation: C4H3O4(96) <=> C4H3O4(85) # Reaction 591 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.715, 1.881, -0.3691, -0.03646] + - [5.731, 0.9563, 1.488e-03, -0.02195] + - [-0.247, 0.2565, 7.985e-03, -7.554e-03] + - [-0.2762, 0.02876, 0.01965, -7.27e-03] + - [-0.2014, 1.81e-04, 0.01792, -6.331e-04] + - [-0.1087, 0.01207, 8.798e-03, 3.295e-03] + note: |- + Reaction index: Chemkin #592; RMG #584 + Library reaction: restart + Flux pairs: C4H3O4(96), C4H3O4(85); +- equation: H2(54) + CO(67) (+M) <=> CH2O(97) (+M) # Reaction 592 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 84.348} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 79.6} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {CH4(72): 2.0, H2O(75): 6.0, CO2(114): 2.0, CO(67): 1.5, + H2(54): 2.0} + note: |- + Reaction index: Chemkin #593; RMG #585 + Library reaction: CurranPentane + Flux pairs: H2(54), CH2O(97); CO(67), CH2O(97); +- equation: OH_rad(18) + CH3(29) <=> H2(54) + CH2O(97) # Reaction 593 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.502e+05, b: 1.441, Ea: -3.244} + - {P: 0.1 atm, A: 8.854e+05, b: 1.327, Ea: -2.975} + - {P: 1.0 atm, A: 1.65e+07, b: 0.973, Ea: -2.01} + - {P: 10.0 atm, A: 5.374e+09, b: 0.287, Ea: 0.28} + - {P: 100.0 atm, A: 9.494e+18, b: -2.199, Ea: 9.769} + note: |- + Reaction index: Chemkin #594; RMG #586 + Library reaction: CurranPentane + Flux pairs: CH3(29), CH2O(97); OH_rad(18), H2(54); +- equation: O(73) + CH3(29) <=> H_rad(19) + CH2O(97) # Reaction 594 + rate-constant: {A: 5.54e+13, b: 0.05, Ea: -0.136} + note: |- + Reaction index: Chemkin #595; RMG #587 + Library reaction: CurranPentane + Flux pairs: CH3(29), CH2O(97); O(73), H_rad(19); +- equation: O2(16) + CH3(29) <=> OH_rad(18) + CH2O(97) # Reaction 595 + rate-constant: {A: 2.641, b: 3.283, Ea: 8.105} + note: |- + Reaction index: Chemkin #596; RMG #588 + Library reaction: CurranPentane + Flux pairs: CH3(29), CH2O(97); O2(16), OH_rad(18); +- equation: OH_rad(18) + C2H4(30) <=> CH2O(97) + CH3(29) # Reaction 596 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.35, b: 2.92, Ea: -1.733} + - {P: 0.025 atm, A: 31.9, b: 2.71, Ea: -1.172} + - {P: 0.1 atm, A: 555.0, b: 2.36, Ea: -0.181} + - {P: 1.0 atm, A: 1.78e+05, b: 1.68, Ea: 2.06} + - {P: 10.0 atm, A: 2.37e+09, b: 0.56, Ea: 6.007} + - {P: 100.0 atm, A: 2.76e+13, b: -0.5, Ea: 11.455} + note: |- + Reaction index: Chemkin #597; RMG #589 + Library reaction: CurranPentane + Flux pairs: C2H4(30), CH2O(97); OH_rad(18), CH3(29); +- equation: O2(16) + C2H3(92) <=> H_rad(19) + CO(67) + CH2O(97) # Reaction 597 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.82e+36, b: -7.6, Ea: 12.64} + - {P: 0.1 atm, A: 5.66e+36, b: -7.6, Ea: 12.61} + - {P: 0.316 atm, A: 4.55e+36, b: -7.57, Ea: 12.49} + - {P: 1.0 atm, A: 6.36e+35, b: -7.32, Ea: 11.82} + - {P: 3.16 atm, A: 3.35e+36, b: -7.47, Ea: 12.46} + - {P: 10.0 atm, A: 1.21e+36, b: -7.2, Ea: 13.43} + - {P: 31.6 atm, A: 7.43e+20, b: -2.57, Ea: 5.578} + - {P: 100.0 atm, A: 6.36e+33, b: -6.28, Ea: 16.0} + note: |- + Reaction index: Chemkin #598; RMG #590 + Library reaction: CurranPentane +- equation: O2(16) + C2H3(92) <=> H_rad(19) + CO(67) + CH2O(97) # Reaction 598 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.06e+16, b: -1.28, Ea: 0.515} + - {P: 0.1 atm, A: 1.07e+16, b: -1.28, Ea: 0.513} + - {P: 0.316 atm, A: 1.13e+16, b: -1.29, Ea: 0.521} + - {P: 1.0 atm, A: 1.42e+16, b: -1.31, Ea: 0.646} + - {P: 3.16 atm, A: 2.2e+16, b: -1.36, Ea: 1.066} + - {P: 10.0 atm, A: 5.98e+15, b: -1.18, Ea: 1.429} + - {P: 31.6 atm, A: 2.39e+69, b: -19.23, Ea: 14.76} + - {P: 100.0 atm, A: 9.81e+10, b: 0.19, Ea: 0.831} + note: |- + Reaction index: Chemkin #599; RMG #590 + Library reaction: CurranPentane +- equation: C3H6OOH1-3(32) => OH_rad(18) + CH2O(97) + C2H4(30) # Reaction 599 + rate-constant: {A: 2.89e+09, b: 1.3, Ea: 26.7} + note: |- + Reaction index: Chemkin #600; RMG #591 + Library reaction: CurranPentane + Flux pairs: C3H6OOH1-3(32), OH_rad(18); C3H6OOH1-3(32), CH2O(97); C3H6OOH1-3(32), C2H4(30); +- equation: C4H8OOH1-3(93) => OH_rad(18) + CH2O(97) + C3H6(33) # Reaction 600 + rate-constant: {A: 1.23e+09, b: 1.3, Ea: 24.9} + note: |- + Reaction index: Chemkin #601; RMG #592 + Library reaction: CurranPentane + Flux pairs: C4H8OOH1-3(93), OH_rad(18); C4H8OOH1-3(93), CH2O(97); C4H8OOH1-3(93), C3H6(33); +- equation: O(73) + CH2CO(61) <=> CO(67) + CH2O(97) # Reaction 601 + rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351} + note: |- + Reaction index: Chemkin #602; RMG #593 + Library reaction: FFCM1(-) + Flux pairs: CH2CO(61), CH2O(97); O(73), CO(67); +- equation: O(73) + C2H5(35) <=> CH2O(97) + CH3(29) # Reaction 602 + rate-constant: {A: 4.42e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #603; RMG #594 + Library reaction: FFCM1(-) + Flux pairs: C2H5(35), CH2O(97); O(73), CH3(29); +- equation: H_rad(19) + CH2O(97) <=> H_rad(19) + H2(54) + CO(67) # Reaction 603 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.2e+08, b: 1.903, Ea: 11.733} + - {P: 1.0 atm, A: 5.1e+07, b: 2.182, Ea: 11.524} + - {P: 10.0 atm, A: 1.1e+09, b: 1.812, Ea: 13.163} + note: |- + Reaction index: Chemkin #604; RMG #595 + Library reaction: NOx2018 + Flux pairs: CH2O(97), CO(67); H_rad(19), H_rad(19); H_rad(19), H2(54); +- equation: O(73) + CH2O(97) <=> H_rad(19) + OH_rad(18) + CO(67) # Reaction 604 + rate-constant: {A: 2.5e+21, b: -1.903, Ea: 22.674} + note: |- + Reaction index: Chemkin #605; RMG #596 + Library reaction: NOx2018 + Flux pairs: CH2O(97), CO(67); O(73), H_rad(19); O(73), OH_rad(18); +- equation: OH_rad(18) + CH2O(97) <=> H_rad(19) + H2O(75) + CO(67) # Reaction 605 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 7.0e+10, b: 0.911, Ea: 8.646} + - {P: 1.0 atm, A: 7.2e+10, b: 0.892, Ea: 9.31} + - {P: 10.0 atm, A: 8.4e+10, b: 0.879, Ea: 9.843} + note: |- + Reaction index: Chemkin #606; RMG #597 + Library reaction: NOx2018 + Flux pairs: CH2O(97), CO(67); OH_rad(18), H_rad(19); OH_rad(18), H2O(75); +- equation: O2(16) + CH2O(97) <=> H_rad(19) + hydroperoxyl(17) + CO(67) # Reaction 606 + rate-constant: {A: 1.4e+15, b: 0.027, Ea: 56.388} + note: |- + Reaction index: Chemkin #607; RMG #598 + Library reaction: NOx2018 + Flux pairs: CH2O(97), CO(67); O2(16), H_rad(19); O2(16), hydroperoxyl(17); +- equation: CH2O(97) + CH3(29) <=> H_rad(19) + CO(67) + CH4(72) # Reaction 607 + rate-constant: {A: 1.9e+11, b: 0.887, Ea: 24.224} + note: |- + Reaction index: Chemkin #608; RMG #599 + Library reaction: NOx2018 + Flux pairs: CH2O(97), CO(67); CH3(29), H_rad(19); CH3(29), CH4(72); +- equation: CH2O(97) + C2H3(92) <=> H_rad(19) + CO(67) + C2H4(30) # Reaction 608 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 2.3e+16, b: -1.269, Ea: 20.617} + - {P: 0.01 atm, A: 5.2e+16, b: -1.366, Ea: 20.805} + - {P: 0.1 atm, A: 1.5e+18, b: -1.769, Ea: 22.524} + - {P: 1.0 atm, A: 8.5e+19, b: -2.264, Ea: 23.862} + - {P: 10.0 atm, A: 4.4e+23, b: -3.278, Ea: 27.795} + - {P: 100.0 atm, A: 4.2e+24, b: -3.418, Ea: 31.817} + - {P: 1000.0 atm, A: 2.1e+11, b: 0.618, Ea: 30.251} + note: |- + Reaction index: Chemkin #609; RMG #600 + Library reaction: NOx2018 + Flux pairs: C2H3(92), C2H4(30); CH2O(97), H_rad(19); CH2O(97), CO(67); +- equation: hydroperoxyl(17) + C2H5(35) <=> OH_rad(18) + CH2O(97) + CH3(29) # Reaction 609 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #610; RMG #601 + Library reaction: JetSurF2.0 + Flux pairs: C2H5(35), CH2O(97); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH3(29); +- equation: O(73) + NC3H7(24) <=> CH2O(97) + C2H5(35) # Reaction 610 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #611; RMG #602 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(24), C2H5(35); O(73), CH2O(97); +- equation: hydroperoxyl(17) + NC3H7(24) <=> OH_rad(18) + CH2O(97) + C2H5(35) # Reaction 611 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #612; RMG #603 + Library reaction: JetSurF2.0 + Flux pairs: NC3H7(24), C2H5(35); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(97); +- equation: O(73) + PC4H9(44) <=> CH2O(97) + NC3H7(24) # Reaction 612 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #613; RMG #604 + Library reaction: JetSurF2.0 + Flux pairs: PC4H9(44), NC3H7(24); O(73), CH2O(97); +- equation: hydroperoxyl(17) + PC4H9(44) <=> OH_rad(18) + CH2O(97) + NC3H7(24) # Reaction 613 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #614; RMG #605 + Library reaction: JetSurF2.0 + Flux pairs: PC4H9(44), NC3H7(24); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(97); +- equation: C5H5O3(28) <=> CH2O(97) + C4H3O2(83) # Reaction 614 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.851, 1.787, -0.1282, -0.05349] + - [10.28, 0.1034, 0.05828, 0.02012] + - [-0.5415, 0.01372, 0.01069, 6.66e-03] + - [-0.3203, 0.04775, 0.02602, 8.268e-03] + - [-0.1276, 0.01356, 8.444e-03, 3.766e-03] + - [-0.05674, 1.39e-03, 1.201e-03, 8.794e-04] + note: |- + Reaction index: Chemkin #615; RMG #606 + Library reaction: restart + Flux pairs: C5H5O3(28), CH2O(97); C5H5O3(28), C4H3O2(83); +- equation: O2(16) + C5H5O(25) <=> CH2O(97) + C4H3O2(83) # Reaction 615 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.807, -0.2163, -0.1297, -0.05339] + - [5.715, 0.1162, 0.06445, 0.02129] + - [-0.3122, 0.01124, 9.608e-03, 6.544e-03] + - [-0.04941, 0.04071, 0.02216, 7.065e-03] + - [-0.02388, 0.01252, 7.957e-03, 3.67e-03] + - [-0.01592, 1.39e-03, 1.204e-03, 8.772e-04] + note: |- + Reaction index: Chemkin #616; RMG #607 + Library reaction: restart + Flux pairs: C5H5O(25), C4H3O2(83); O2(16), CH2O(97); +- equation: O2(16) + C4H8OOH1-3(93) <=> C4H8OOH1-3O2(98) # Reaction 616 + rate-constant: {A: 1.744e+14, b: -0.816, Ea: 0.0} + note: |- + Reaction index: Chemkin #617; RMG #608 + Library reaction: CurranPentane + Flux pairs: O2(16), C4H8OOH1-3O2(98); C4H8OOH1-3(93), C4H8OOH1-3O2(98); + Ea raised from -2.2 to 0 kJ/mol. +- equation: hydroperoxyl(17) + C8H10O(94) <=> hydroperoxyl(17) + C8H10O(84) # Reaction 617 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.2326, -1.464, -0.08816, -5.978e-03] + - [6.852, 0.8594, -0.1133, -0.01825] + - [0.2745, 0.4158, 1.632e-03, -0.0224] + - [-0.1299, 0.07621, 0.05721, -0.01079] + - [0.01436, -0.03575, 0.0408, 4.286e-03] + - [0.06712, -0.01865, 9.231e-03, 8.179e-03] + note: |- + Reaction index: Chemkin #618; RMG #609 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(84); hydroperoxyl(17), hydroperoxyl(17); +- equation: O2(16) + C4H3O2(87) <=> C4H3O4(99) # Reaction 618 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.89, 1.057, -0.229, 0.01948] + - [-1.129, 0.6544, 0.1052, -0.04945] + - [-0.5569, 0.262, 0.07345, -3.097e-03] + - [-0.2385, 0.06759, 0.02863, 9.034e-03] + - [-0.05472, -0.02959, 7.234e-03, 8.785e-03] + - [0.01564, -0.04306, -3.773e-03, 4.239e-03] + note: |- + Reaction index: Chemkin #619; RMG #610 + Library reaction: restart + Flux pairs: O2(16), C4H3O4(99); C4H3O2(87), C4H3O4(99); +- equation: O2(16) + C4H3O2(87) <=> C4H3O4(99) # Reaction 619 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.89, 1.055, -0.2274, 0.01957] + - [-1.141, 0.6693, 0.1019, -0.05078] + - [-0.5425, 0.2445, 0.07624, -1.484e-03] + - [-0.2341, 0.06414, 0.02776, 9.371e-03] + - [-0.05952, -0.02369, 6.521e-03, 8.063e-03] + - [0.01059, -0.03822, -3.63e-03, 3.864e-03] + note: |- + Reaction index: Chemkin #620; RMG #611 + Library reaction: restart + Flux pairs: O2(16), C4H3O4(99); C4H3O2(87), C4H3O4(99); +- equation: C4H8OOH1-3O2(98) <=> C4H9O4(100) # Reaction 620 + rate-constant: {A: 1.09e+04, b: 2.4, Ea: 19.9} + note: |- + Reaction index: Chemkin #621; RMG #612 + Library reaction: CurranPentane + Flux pairs: C4H8OOH1-3O2(98), C4H9O4(100); +- equation: C7H8O(58) <=> C7H8O(101) # Reaction 621 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.715, -0.07386, -0.2065, -0.05247] + - [12.95, 0.5891, 0.01943, 0.02471] + - [-0.07056, 0.234, -0.06407, 2.695e-03] + - [-0.1667, 0.1702, -0.01901, -6.577e-03] + - [-0.1199, 0.1013, 0.01082, -1.744e-03] + - [-0.07458, 0.04147, 0.01146, 5.642e-05] + note: |- + Reaction index: Chemkin #622; RMG #613 + Library reaction: restart + Flux pairs: C7H8O(58), C7H8O(101); +- equation: C7H8O(62) <=> C7H8O(101) # Reaction 622 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.607, 1.311, 0.02025, -0.0856] + - [11.17, 0.05709, 0.1431, 0.06448] + - [-0.1498, 0.1856, -0.09024, 0.02947] + - [-0.2662, 0.2133, -0.03327, -0.01458] + - [-0.2009, 0.1044, 0.02151, -0.01226] + - [-0.1043, 0.02545, 0.0202, -1.125e-03] + note: |- + Reaction index: Chemkin #623; RMG #614 + Library reaction: restart + Flux pairs: C7H8O(62), C7H8O(101); +- equation: C7H8O(63) <=> C7H8O(101) # Reaction 623 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.191, 1.573, 0.05957, -0.06165] + - [1.997, 0.3388, -9.4e-04, 0.04687] + - [-0.2442, 0.5175, -0.08472, 2.986e-03] + - [-0.3998, 0.2714, 1.215e-04, -0.0464] + - [-0.1754, 0.0971, 0.04847, -9.028e-03] + - [-0.07452, 9.981e-03, 0.01557, 8.73e-03] + note: |- + Reaction index: Chemkin #624; RMG #615 + Library reaction: restart + Flux pairs: C7H8O(63), C7H8O(101); +- equation: C7H8O(64) <=> C7H8O(101) # Reaction 624 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.749, 1.607, 0.08097, -0.04315] + - [3.357, -0.01329, 0.0105, 0.01462] + - [0.163, 0.4757, -0.076, 0.02846] + - [-0.4303, 0.2726, -0.01078, -0.03084] + - [-0.2164, 0.07586, 0.03363, -0.02137] + - [-0.05052, 0.02503, 0.02338, 6.523e-03] + note: |- + Reaction index: Chemkin #625; RMG #616 + Library reaction: restart + Flux pairs: C7H8O(64), C7H8O(101); +- equation: C7H8O(70) <=> C7H8O(101) # Reaction 625 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.09, -0.9335, -0.4254, 5.283e-03] + - [25.51, 1.409, -0.06215, -0.02944] + - [-0.6457, 0.4976, 0.05821, -0.02348] + - [-0.398, 0.1413, 0.05791, 5.138e-03] + - [-0.1582, 0.04098, 0.01617, 8.129e-03] + - [-0.05767, 0.02332, -5.672e-03, 1.397e-03] + note: |- + Reaction index: Chemkin #626; RMG #617 + Library reaction: restart + Flux pairs: C7H8O(70), C7H8O(101); +- equation: C4H9O4(100) <=> OH_rad(18) + NC4KET13(102) # Reaction 626 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.5} + note: |- + Reaction index: Chemkin #627; RMG #618 + Library reaction: CurranPentane + Flux pairs: C4H9O4(100), OH_rad(18); C4H9O4(100), NC4KET13(102); +- equation: C7H8O(101) <=> C2H3(92) + C5H5O(25) # Reaction 627 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.21, -0.7418, -0.5066, 1.937e-03] + - [25.59, 1.304, 0.0401, -0.05319] + - [-0.7051, 0.3471, 0.08692, -0.0157] + - [-0.3737, 0.05612, 0.04836, 7.516e-03] + - [-0.1367, 0.01241, 8.75e-03, 5.897e-03] + - [-0.05309, 0.01561, -4.374e-03, 1.132e-03] + note: |- + Reaction index: Chemkin #628; RMG #619 + Library reaction: restart + Flux pairs: C7H8O(101), C2H3(92); C7H8O(101), C5H5O(25); +- equation: 2BF_radical_0(2) <=> C8H11O(103) # Reaction 628 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.183, 1.01, -0.1514, 5.605e-03] + - [0.6631, 1.113, -0.05636, -0.01823] + - [-0.5334, 0.3578, 2.932e-03, 4.631e-03] + - [-0.1886, 0.1005, -0.01402, 7.69e-03] + - [-0.09872, 0.06503, -0.01354, 6.478e-04] + - [-0.08162, 0.05494, -2.431e-03, -2.342e-03] + note: |- + Reaction index: Chemkin #629; RMG #620 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H11O(103); +- equation: 2BF_radical_1(4) <=> C8H11O(103) # Reaction 629 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.727, 1.523, -0.4388, 0.02935] + - [11.52, 0.8748, 0.026, -0.07209] + - [-0.179, 0.391, 0.01962, -3.141e-03] + - [-0.1246, 0.2534, 0.01335, -6.662e-03] + - [-0.2303, 0.1342, 0.02972, -9.402e-03] + - [-0.1954, 0.03916, 0.02653, -2.174e-03] + note: |- + Reaction index: Chemkin #630; RMG #621 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H11O(103); +- equation: 2BF_radical_2(6) <=> C8H11O(103) # Reaction 630 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.004, 0.5792, -0.1334, -0.03554] + - [10.24, 0.912, -6.491e-03, 0.05884] + - [-0.06498, 0.482, -0.08765, 5.956e-04] + - [-0.1787, 0.2517, -0.0493, 0.01199] + - [-0.2376, 0.1453, -5.302e-03, -6.998e-03] + - [-0.1764, 0.07145, 0.0106, -0.01813] + note: |- + Reaction index: Chemkin #631; RMG #622 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H11O(103); +- equation: C8H11O(103) <=> 2BF_radical_3(8) # Reaction 631 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.28, 0.1675, -0.1891, -0.02529] + - [10.49, 0.6825, -0.04483, 0.03524] + - [-0.3164, 0.4145, -0.08263, 1.481e-04] + - [-0.113, 0.2537, -0.04052, -0.01186] + - [-0.1735, 0.1435, 4.693e-03, -9.823e-03] + - [-0.1709, 0.06687, 0.0175, -4.753e-03] + note: |- + Reaction index: Chemkin #632; RMG #623 + Library reaction: restart + Flux pairs: C8H11O(103), 2BF_radical_3(8); +- equation: C8H11O(12) <=> C8H11O(103) # Reaction 632 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.598, 0.539, -0.4922, -0.02563] + - [3.265, 1.411, 0.04288, -0.03202] + - [-0.351, 0.5615, 0.0283, 1.638e-03] + - [-0.1365, 0.1963, -6.456e-03, 4.57e-03] + - [-0.2232, 0.09336, 2.968e-03, -5.136e-03] + - [-0.1905, 0.05639, 0.01586, -7.708e-03] + note: |- + Reaction index: Chemkin #633; RMG #624 + Library reaction: restart + Flux pairs: C8H11O(12), C8H11O(103); +- equation: C8H11O(14) <=> C8H11O(103) # Reaction 633 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.294, 0.3044, -0.1639, 5.725e-04] + - [7.755, 1.537, -0.3427, -0.01304] + - [0.1213, 0.3289, 8.647e-04, 4.78e-03] + - [-0.1808, 0.3716, 0.06463, -0.04275] + - [-0.217, 0.1697, -9.233e-03, -8.195e-03] + - [-0.1867, 0.0254, 0.02567, 8.964e-03] + note: |- + Reaction index: Chemkin #634; RMG #625 + Library reaction: restart + Flux pairs: C8H11O(14), C8H11O(103); +- equation: C3H6(33) + C5H5O(25) <=> C8H11O(103) # Reaction 634 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.54, -0.101, -0.4062, 6.062e-03] + - [10.3, 1.002, 0.09781, -0.0502] + - [0.1164, 0.3552, 0.02476, 5.692e-03] + - [0.06384, 0.2101, 0.01532, -9.396e-03] + - [-0.08852, 0.09846, 0.03387, -8.087e-03] + - [-0.1348, 0.01401, 0.02578, 9.705e-05] + note: |- + Reaction index: Chemkin #635; RMG #626 + Library reaction: restart + Flux pairs: C3H6(33), C8H11O(103); C5H5O(25), C8H11O(103); +- equation: C8H11O(10) <=> C8H11O(103) # Reaction 635 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.27, 1.178, -0.3191, -0.01767] + - [0.6846, 1.175, -5.22e-03, -0.01987] + - [-0.4408, 0.4659, 0.01738, 5.524e-04] + - [-0.09367, 0.1548, -8.638e-05, 7.417e-03] + - [-0.1376, 0.06166, 5.511e-04, 1.604e-03] + - [-0.1569, 0.04556, 3.989e-03, -5.746e-03] + note: |- + Reaction index: Chemkin #636; RMG #627 + Library reaction: restart + Flux pairs: C8H11O(10), C8H11O(103); +- equation: C8H11O(55) <=> C8H11O(103) # Reaction 636 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.869, 0.1723, -0.208, 8.049e-03] + - [10.95, 1.064, -0.01231, 0.01257] + - [0.0723, 0.4931, -0.08903, -0.01136] + - [-0.1583, 0.2625, -0.05545, 4.279e-03] + - [-0.2737, 0.1514, -6.318e-04, -6.698e-03] + - [-0.2075, 0.07459, 0.01564, -0.01512] + note: |- + Reaction index: Chemkin #637; RMG #628 + Library reaction: restart + Flux pairs: C8H11O(55), C8H11O(103); +- equation: C8H11O(56) <=> C8H11O(103) # Reaction 637 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.984, -0.2203, -0.435, -0.05051] + - [9.855, 1.247, 0.04628, 0.01748] + - [-0.02677, 0.6045, -0.05377, -9.29e-03] + - [-0.09926, 0.334, -0.02649, 6.259e-03] + - [-0.2084, 0.156, 6.516e-03, -3.898e-03] + - [-0.189, 0.05444, 0.01334, -0.01298] + note: |- + Reaction index: Chemkin #638; RMG #629 + Library reaction: restart + Flux pairs: C8H11O(56), C8H11O(103); +- equation: C8H11O(103) <=> C8H11O(76) # Reaction 638 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.281, 0.0432, -0.2698, -0.01897] + - [7.222, 1.202, 0.03536, 3.326e-03] + - [-0.8689, 0.4432, -0.01336, 2.283e-03] + - [-0.2884, 0.1451, -7.93e-03, -2.528e-03] + - [-0.1954, 0.07502, 2.507e-03, -1.189e-03] + - [-0.163, 0.05178, 3.524e-03, 3.052e-04] + note: |- + Reaction index: Chemkin #639; RMG #630 + Library reaction: restart + Flux pairs: C8H11O(103), C8H11O(76); +- equation: C8H11O(77) <=> C8H11O(103) # Reaction 639 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.346, 0.2012, -0.4816, -0.08117] + - [2.046, 1.742, 0.08206, 0.01284] + - [-0.4544, 0.5076, 0.01244, -1.789e-04] + - [-0.2287, 0.09858, -8.108e-03, 2.944e-03] + - [-0.156, 0.04927, -7.736e-03, 1.45e-03] + - [-0.1332, 0.06296, 3.452e-03, -3.329e-03] + note: |- + Reaction index: Chemkin #640; RMG #631 + Library reaction: restart + Flux pairs: C8H11O(77), C8H11O(103); +- equation: CH3(29) + C5H5O(25) <=> C6H8O(104) # Reaction 640 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.88, 0.8522, -0.212, 0.01443] + - [-0.3489, 0.7377, -0.01807, -0.0649] + - [-0.2383, 0.1825, 0.06045, -0.01626] + - [-0.1656, 3.105e-03, 0.0318, 0.01028] + - [-0.084, -0.01522, 6.344e-03, 8.846e-03] + - [-0.03535, -4.208e-03, 3.828e-05, 2.417e-03] + note: |- + Reaction index: Chemkin #641; RMG #632 + Library reaction: restart + Flux pairs: CH3(29), C6H8O(104); C5H5O(25), C6H8O(104); +- equation: C8H11O(103) <=> C2H4(30) + C6H7O(36) # Reaction 641 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.529, 0.3771, -0.1483, 0.0163] + - [14.29, 0.5041, -0.07874, -0.0107] + - [-0.1996, 0.3401, -0.03534, -0.01985] + - [-0.05945, 0.1962, 2.896e-05, -0.01697] + - [-0.1442, 0.08568, 0.02358, -0.01019] + - [-0.1512, 0.02573, 0.02482, -3.402e-03] + note: |- + Reaction index: Chemkin #642; RMG #633 + Library reaction: restart + Flux pairs: C8H11O(103), C2H4(30); C8H11O(103), C6H7O(36); +- equation: C8H11O(103) <=> H_rad(19) + C8H10O(94) # Reaction 642 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.57, -0.5974, -0.1459, -4.37e-03] + - [17.75, 1.057, -0.05086, 0.01745] + - [0.1719, 0.5537, -0.07976, -4.645e-03] + - [-0.08838, 0.2959, -0.01238, -0.01054] + - [-0.207, 0.1292, 0.03538, -0.01959] + - [-0.1899, 0.02029, 0.03751, -9.486e-03] + note: |- + Reaction index: Chemkin #643; RMG #634 + Library reaction: restart + Flux pairs: C8H11O(103), H_rad(19); C8H11O(103), C8H10O(94); +- equation: C8H11O(103) <=> H_rad(19) + C8H10O(84) # Reaction 643 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.63, -1.179, -0.2235, 0.02446] + - [16.21, 1.171, -0.162, -0.0127] + - [0.09825, 0.6712, -0.03037, -0.03437] + - [-0.2295, 0.3137, 0.03392, -0.02121] + - [-0.2309, 0.09447, 0.04878, -5.863e-03] + - [-0.1414, 8.011e-03, 0.03044, 3.44e-03] + note: |- + Reaction index: Chemkin #644; RMG #635 + Library reaction: restart + Flux pairs: C8H11O(103), H_rad(19); C8H11O(103), C8H10O(84); +- equation: C8H11O(103) <=> CH3(29) + C7H8O(58) # Reaction 644 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.59, -0.879, -0.1467, 2.682e-03] + - [17.37, 1.052, -0.0725, 0.0286] + - [0.3216, 0.5907, -0.09312, -0.02119] + - [-0.04848, 0.3214, -0.01416, -6.441e-03] + - [-0.2132, 0.1302, 0.02645, -0.01613] + - [-0.1986, 0.02333, 0.03182, -0.01361] + note: |- + Reaction index: Chemkin #645; RMG #636 + Library reaction: restart + Flux pairs: C8H11O(103), CH3(29); C8H11O(103), C7H8O(58); +- equation: C8H11O(103) <=> C2H5(35) + C6H6O(65) # Reaction 645 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.855, -1.416, -0.1922, 1.656e-03] + - [14.24, 1.043, -0.1577, 0.01765] + - [0.03128, 0.6054, -0.07229, -0.02831] + - [-0.2451, 0.3106, 7.094e-03, -0.02254] + - [-0.233, 0.1205, 0.03497, -8.793e-03] + - [-0.144, 0.02816, 0.02843, -2.745e-04] + note: |- + Reaction index: Chemkin #646; RMG #637 + Library reaction: restart + Flux pairs: C8H11O(103), C2H5(35); C8H11O(103), C6H6O(65); +- equation: OH_rad(18) + 2BF(1) <=> C8H13O2(105) # Reaction 646 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.65, 0.4176, -0.07024, -1.405e-03] + - [-0.4974, 0.7032, -0.09808, -9.371e-03] + - [-0.4252, 0.4253, -0.02117, -0.01594] + - [-0.2486, 0.1888, 0.02291, -0.0115] + - [-0.1249, 0.06236, 0.02656, -2.856e-03] + - [-0.05659, 0.01112, 0.01641, 1.616e-03] + note: |- + Reaction index: Chemkin #647; RMG #638 + Library reaction: restart + Flux pairs: OH_rad(18), C8H13O2(105); 2BF(1), C8H13O2(105); +- equation: OH_rad(18) + 2BF(1) <=> H_rad(19) + C8H12O2(106) # Reaction 647 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.949, -1.114, -0.159, 7.473e-03] + - [5.598, 0.8995, -0.01072, -0.0425] + - [0.2372, 0.1671, 0.09036, -7.064e-03] + - [0.07016, -3.671e-03, 0.0389, 0.01349] + - [0.05994, 0.01081, 6.291e-03, 7.009e-03] + - [9.5e-03, 5.041e-03, 2.895e-03, 1.952e-03] + note: |- + Reaction index: Chemkin #648; RMG #639 + Library reaction: restart + Flux pairs: 2BF(1), C8H12O2(106); OH_rad(18), H_rad(19); +- equation: O(73) + 2BF(1) <=> C8H12O2(106) # Reaction 648 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.781, 1.424, -0.2734, -0.0688] + - [-1.149, 0.6284, 0.2654, 0.04079] + - [-0.5997, -0.01244, 0.02946, 0.03148] + - [-0.1711, -0.05957, -0.02772, -2.768e-03] + - [-0.05979, -5.527e-03, -8.687e-03, -6.654e-03] + - [-0.05821, 0.01315, 5.6e-03, -1.746e-05] + note: |- + Reaction index: Chemkin #649; RMG #640 + Library reaction: restart + Flux pairs: O(73), C8H12O2(106); 2BF(1), C8H12O2(106); +- equation: C8H13O2(105) <=> H_rad(19) + C8H12O2(106) # Reaction 649 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.592, 0.6685, -0.1403, 0.01357] + - [14.27, 0.8077, -0.05906, -0.03257] + - [-0.38, 0.3021, 0.05353, -0.02271] + - [-0.1842, 0.09579, 0.04438, -4.353e-04] + - [-0.09722, 0.03691, 0.01933, 4.784e-03] + - [-0.0532, 4.424e-03, 0.01023, 3.139e-03] + note: |- + Reaction index: Chemkin #650; RMG #641 + Library reaction: restart + Flux pairs: C8H13O2(105), H_rad(19); C8H13O2(105), C8H12O2(106); +- equation: O2(16) + C8H13O2(105) <=> hydroperoxyl(17) + C8H12O2(106) # Reaction 650 + rate-constant: {A: 1.88902e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #651; RMG #642 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: O(73) + 2BF(1) <=> OH_rad(18) + C8H11O(14) # Reaction 651 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.925, -0.1649, -0.1002, -0.04288] + - [7.866, 0.2172, 0.1288, 0.05185] + - [0.5724, -0.0459, -0.02253, -4.493e-03] + - [0.1221, -0.01569, -0.01176, -6.97e-03] + - [0.02612, 6.722e-03, 3.683e-03, 1.053e-03] + - [6.578e-03, 2.881e-03, 2.22e-03, 1.394e-03] + note: |- + Reaction index: Chemkin #652; RMG #643 + Library reaction: restart + Flux pairs: 2BF(1), C8H11O(14); O(73), OH_rad(18); +- equation: C8H12O2(106) <=> OH_rad(18) + C8H11O(14) # Reaction 652 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.27, 0.4674, -0.1509, 0.02143] + - [33.76, 0.5978, -0.1284, -0.01718] + - [-0.3731, 0.2943, -0.01772, -0.02933] + - [-0.1481, 0.07584, 0.03819, -0.02094] + - [-0.061, 0.01834, 0.02623, -3.701e-03] + - [-0.03822, 0.01929, 6.512e-03, 2.94e-03] + note: |- + Reaction index: Chemkin #653; RMG #644 + Library reaction: restart + Flux pairs: C8H12O2(106), OH_rad(18); C8H12O2(106), C8H11O(14); +- equation: 2BF_radical_2(6) + C8H13O2(105) <=> 2BF(1) + C8H12O2(106) # Reaction 653 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #654; RMG #645 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_1(4) + C8H13O2(105) <=> 2BF(1) + C8H12O2(106) # Reaction 654 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #655; RMG #646 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_3(8) + C8H13O2(105) <=> 2BF(1) + C8H12O2(106) # Reaction 655 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 1.092} + note: |- + Reaction index: Chemkin #656; RMG #647 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_0(2) + C8H13O2(105) <=> 2BF(1) + C8H12O2(106) # Reaction 656 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #657; RMG #648 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C8H11O(10) + C8H13O2(105) <=> 2BF(1) + C8H12O2(106) # Reaction 657 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #658; RMG #649 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(12) + C8H13O2(105) <=> 2BF(1) + C8H12O2(106) # Reaction 658 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #659; RMG #650 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(14) + C8H13O2(105) <=> 2BF(1) + C8H12O2(106) # Reaction 659 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #660; RMG #651 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: O2(16) + C4H3O2(87) <=> C4H3O4(107) # Reaction 660 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.51, -0.8618, -0.2226, 0.01284] + - [-0.5583, 0.6879, 0.1231, -0.04677] + - [-0.1931, 0.2126, 0.07761, 6.216e-03] + - [-1.892e-03, 0.02224, 0.02271, 0.01318] + - [0.01459, -0.04623, -8.485e-04, 7.997e-03] + - [6.71e-03, -0.04116, -9.279e-03, 1.861e-03] + note: |- + Reaction index: Chemkin #661; RMG #652 + Library reaction: restart + Flux pairs: O2(16), C4H3O4(107); C4H3O2(87), C4H3O4(107); +- equation: O2(16) + C4H3O2(87) <=> C4H3O4(107) # Reaction 661 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.72, 0.1419, -0.4725, 0.02635] + - [-1.235, 1.289, 0.1601, -0.1114] + - [-0.4391, 0.3148, 0.1269, -6.223e-04] + - [-0.0488, 0.02723, 0.03234, 0.01992] + - [0.02439, -0.04456, -9.586e-04, 0.01063] + - [0.01159, -0.03522, -7.418e-03, 1.337e-03] + note: |- + Reaction index: Chemkin #662; RMG #653 + Library reaction: restart + Flux pairs: O2(16), C4H3O4(107); C4H3O2(87), C4H3O4(107); +- equation: C4H3O4(99) <=> C4H3O4(107) # Reaction 662 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.491, 1.105, -0.2352, 0.03778] + - [1.084, 1.363, -0.1041, -0.03556] + - [-0.6212, 0.5259, 0.08553, -0.03321] + - [-0.3022, 0.1394, 0.06769, 1.709e-03] + - [-0.1162, 0.02119, 0.01876, 8.794e-03] + - [-0.03575, 1.644e-03, -2.151e-03, 1.244e-03] + note: |- + Reaction index: Chemkin #663; RMG #654 + Library reaction: restart + Flux pairs: C4H3O4(99), C4H3O4(107); +- equation: C2H3(92) + 2BF_radical_3(8) <=> C2H4(30) + C8H10O(84) # Reaction 663 + rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #664; RMG #655 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3(92) + 2BF_radical_2(6) <=> C2H4(30) + C8H10O(84) # Reaction 664 + rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #665; RMG #656 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H10O(94) <=> C2H3(92) + C6H7O(39) # Reaction 665 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.06, -1.219, -0.2464, 0.04752] + - [25.87, 0.9757, -0.1902, -0.01211] + - [-0.4529, 0.4148, 6.808e-03, -0.03041] + - [-0.4204, 0.1542, 0.03973, -6.314e-03] + - [-0.2421, 0.07847, 0.01753, 4.664e-03] + - [-0.1035, 0.0526, 2.977e-03, 1.181e-03] + note: |- + Reaction index: Chemkin #666; RMG #657 + Library reaction: restart + Flux pairs: C8H10O(94), C2H3(92); C8H10O(94), C6H7O(39); +- equation: O(73) + 2BF(1) <=> C8H12O2(108) # Reaction 666 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.217, 1.509, -0.2386, -0.06334] + - [1.109, 0.5981, 0.2678, 0.05273] + - [0.05443, -0.06261, 1.485e-03, 0.02362] + - [-0.06272, -0.06185, -0.03578, -0.01075] + - [-0.01772, 3.466e-03, -4.249e-03, -6.476e-03] + - [4.849e-03, 0.01274, 7.15e-03, 1.846e-03] + note: |- + Reaction index: Chemkin #667; RMG #658 + Library reaction: restart + Flux pairs: O(73), C8H12O2(108); 2BF(1), C8H12O2(108); +- equation: C8H12O2(106) <=> C8H12O2(108) # Reaction 667 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.52, 2.156, -0.05222, 6.161e-03] + - [19.33, 0.2884, -0.09374, 9.43e-03] + - [-0.06424, 0.2284, -0.06704, 2.668e-03] + - [-0.1215, 0.1547, -0.03634, -3.83e-03] + - [-0.08699, 0.08974, -0.0124, -6.979e-03] + - [-0.04683, 0.04493, 5.431e-04, -6.469e-03] + note: |- + Reaction index: Chemkin #668; RMG #659 + Library reaction: restart + Flux pairs: C8H12O2(106), C8H12O2(108); +- equation: C8H10O(94) <=> C2H3(92) + C6H7O(36) # Reaction 668 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.83, -0.6361, -0.3846, 0.04858] + - [33.49, 1.239, -0.09738, -0.07673] + - [0.07651, 0.4421, 0.0582, -0.02915] + - [-0.2634, 0.1521, 0.05923, -7.545e-03] + - [-0.166, 0.07629, 0.03188, -4.733e-03] + - [-0.07901, 0.03433, 0.01368, -1.643e-03] + note: |- + Reaction index: Chemkin #669; RMG #660 + Library reaction: restart + Flux pairs: C8H10O(94), C2H3(92); C8H10O(94), C6H7O(36); +- equation: C8H10O(94) <=> C8H10O(109) # Reaction 669 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.001, -0.4569, -0.3891, -0.1036] + - [15.99, 0.7309, 0.09993, 0.05607] + - [-0.3309, 0.1677, -0.07362, 0.02456] + - [-0.2317, 0.1988, -0.02076, 5.062e-03] + - [-0.1436, 0.15, 9.142e-03, 5.404e-03] + - [-0.09778, 0.06682, 1.027e-03, -5.402e-04] + note: |- + Reaction index: Chemkin #670; RMG #661 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(109); +- equation: O2(16) + C4H3O2(87) <=> CO(67) + C3H3O3(110) # Reaction 670 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.148, -3.689e-04, -2.573e-04, -1.451e-04] + - [13.56, 5.087e-04, 3.548e-04, 2.001e-04] + - [0.1481, -1.495e-04, -1.042e-04, -5.874e-05] + - [-0.01094, 7.963e-06, 5.526e-06, 3.086e-06] + - [-0.02191, -1.977e-07, -1.323e-07, -6.843e-08] + - [-0.01603, 6.295e-07, 4.387e-07, 2.471e-07] + note: |- + Reaction index: Chemkin #671; RMG #662 + Library reaction: restart + Flux pairs: C4H3O2(87), C3H3O3(110); O2(16), CO(67); +- equation: O2(16) + C2H3CO(91) <=> C3H3O3(110) # Reaction 671 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.16, 0.872, -0.2429, 0.03141] + - [-0.8866, 0.6345, 0.02467, -0.06106] + - [-0.4165, 0.2441, 0.06798, -0.01896] + - [-0.1938, 0.07578, 0.04151, 4.176e-03] + - [-0.08084, 0.01129, 0.01599, 7.79e-03] + - [-0.02899, -6.019e-03, 2.845e-03, 4.582e-03] + note: |- + Reaction index: Chemkin #672; RMG #663 + Library reaction: restart + Flux pairs: O2(16), C3H3O3(110); C2H3CO(91), C3H3O3(110); +- equation: C8H10O(111) <=> C8H10O(94) # Reaction 672 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.821, 1.334, -0.3119, -0.1347] + - [14.68, 0.452, 0.2149, 0.02033] + - [-0.4257, 0.03488, -0.01981, 0.02468] + - [-0.3148, 0.143, -5.307e-03, 0.01556] + - [-0.2188, 0.1228, 0.01592, 0.01225] + - [-0.1228, 0.04786, 5.177e-03, 2.842e-03] + note: |- + Reaction index: Chemkin #673; RMG #664 + Library reaction: restart + Flux pairs: C8H10O(111), C8H10O(94); +- equation: C8H10O(111) <=> C8H10O(109) # Reaction 673 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.865, 0.7391, -0.1613, 2.925e-03] + - [2.927, 0.8834, -0.09155, -0.03964] + - [-0.2827, 0.259, 0.05426, -0.02192] + - [-0.1308, 0.0541, 0.04174, 5.513e-03] + - [-0.08688, 0.03182, 0.01205, 8.444e-03] + - [-0.05764, 0.02133, 2.338e-03, 4.892e-03] + note: |- + Reaction index: Chemkin #674; RMG #665 + Library reaction: restart + Flux pairs: C8H10O(111), C8H10O(109); +- equation: CH3O2(42) + C5H5O(25) <=> CH3O2(42) + C5H5O(46) # Reaction 674 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.74, -0.0541, -0.03646, -0.01922] + - [25.53, 0.03452, 0.02273, 0.0114] + - [0.3099, -2.647e-04, 4.379e-05, 2.559e-04] + - [0.09629, 3.369e-04, 2.224e-04, 1.143e-04] + - [0.02706, 2.944e-04, 2.0e-04, 1.069e-04] + - [6.859e-03, 1.179e-04, 8.2e-05, 4.597e-05] + note: |- + Reaction index: Chemkin #675; RMG #666 + Library reaction: restart + Flux pairs: C5H5O(25), C5H5O(46); CH3O2(42), CH3O2(42); +- equation: C8H10O(84) <=> C8H10O(112) # Reaction 675 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.91, 0.5149, -0.2414, -0.02246] + - [26.5, 1.091, -0.1479, 0.02057] + - [-0.2073, 0.5623, -0.07073, -0.01932] + - [-0.2508, 0.2684, 0.0218, -0.01256] + - [-0.1137, 0.08536, 0.03857, -4.501e-03] + - [-0.06049, 7.056e-03, 0.01917, 6.993e-04] + note: |- + Reaction index: Chemkin #676; RMG #667 + Library reaction: restart + Flux pairs: C8H10O(84), C8H10O(112); +- equation: C8H10O(94) <=> C8H10O(112) # Reaction 676 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.94, 1.815, -0.1989, -0.05469] + - [15.93, 0.4544, 0.03462, 0.02107] + - [-0.06786, 0.1353, -0.05218, 7.187e-03] + - [-0.06934, 0.1435, -0.0239, -2.326e-04] + - [-0.06175, 0.1113, -3.022e-03, 3.089e-03] + - [-0.05837, 0.05677, -3.352e-03, 1.008e-03] + note: |- + Reaction index: Chemkin #677; RMG #668 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(112); +- equation: C8H10O(95) <=> C8H10O(112) # Reaction 677 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.45, 3.474, -0.06157, -0.09238] + - [14.29, 0.06918, 0.1605, 9.898e-03] + - [-0.1476, 0.02217, -0.04905, 0.03541] + - [-0.171, 0.1094, -0.04309, 0.01832] + - [-0.1317, 0.07879, -7.029e-03, 7.211e-03] + - [-0.06505, 0.0307, -3.138e-03, 1.772e-03] + note: |- + Reaction index: Chemkin #678; RMG #669 + Library reaction: restart + Flux pairs: C8H10O(95), C8H10O(112); +- equation: C8H10O(109) <=> C8H10O(112) # Reaction 678 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.74, 1.691, -0.2201, -0.05482] + - [16.44, 0.4083, 0.06181, 0.02653] + - [-0.02284, 0.09061, -0.04274, 0.02316] + - [-0.04428, 0.1279, -0.02929, 8.161e-03] + - [-0.04252, 0.1137, -0.01032, 6.703e-03] + - [-0.04488, 0.0617, -0.01014, 1.743e-03] + note: |- + Reaction index: Chemkin #679; RMG #670 + Library reaction: restart + Flux pairs: C8H10O(109), C8H10O(112); +- equation: C8H10O(111) <=> C8H10O(112) # Reaction 679 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.82, 3.495, -0.1387, -0.0831] + - [14.61, 0.1346, 0.1759, -5.744e-03] + - [-0.1788, -0.04686, 5.608e-03, 0.02496] + - [-0.1504, 0.06494, -0.0203, 0.02034] + - [-0.1213, 0.08089, -9.563e-03, 0.01489] + - [-0.06492, 0.04152, -9.615e-03, 5.824e-03] + note: |- + Reaction index: Chemkin #680; RMG #671 + Library reaction: restart + Flux pairs: C8H10O(111), C8H10O(112); +- equation: C8H10O(111) <=> C8H10O(84) # Reaction 680 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.04, -0.518, -0.4338, 0.01344] + - [27.0, 1.971, -0.08956, -0.03638] + - [-0.921, 0.5654, 0.1027, -0.04486] + - [-0.6239, 0.05305, 0.08243, 0.01842] + - [-0.2449, -0.01077, 4.845e-03, 0.01993] + - [-0.07026, 0.03499, -0.01792, -5.055e-04] + note: |- + Reaction index: Chemkin #681; RMG #672 + Library reaction: restart + Flux pairs: C8H10O(111), C8H10O(84); +- equation: C8H10O(109) <=> C8H10O(84) # Reaction 681 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.71, -1.3, -0.3703, -0.02389] + - [25.16, 1.465, -0.1313, 0.04426] + - [-0.6004, 0.5667, -0.03168, -0.03422] + - [-0.3528, 0.2023, 0.04875, -4.904e-03] + - [-0.1121, 0.06203, 0.02038, 0.01272] + - [-0.04962, 0.02878, -9.604e-03, 5.843e-03] + note: |- + Reaction index: Chemkin #682; RMG #673 + Library reaction: restart + Flux pairs: C8H10O(109), C8H10O(84); +- equation: C8H10O(95) <=> C8H10O(111) # Reaction 682 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.651, 2.996, -0.1785, -0.1774] + - [14.13, 0.07112, 0.3438, -6.71e-04] + - [-0.2546, -0.08456, -4.934e-03, 0.04701] + - [-0.3448, 0.09937, -0.01408, 0.03297] + - [-0.2776, 0.08482, 0.01681, 0.01795] + - [-0.1318, 0.0218, 6.199e-03, 6.044e-03] + note: |- + Reaction index: Chemkin #683; RMG #674 + Library reaction: restart + Flux pairs: C8H10O(95), C8H10O(111); +- equation: C8H10O(95) <=> C8H10O(109) # Reaction 683 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.497, 1.197, -0.2508, -0.1475] + - [14.37, 0.3541, 0.2367, 0.03467] + - [-0.3968, 0.06572, -0.05506, 0.04683] + - [-0.3328, 0.1727, -0.02558, 0.02096] + - [-0.2227, 0.1232, 0.01594, 9.617e-03] + - [-0.1187, 0.04363, 6.953e-03, 1.934e-03] + note: |- + Reaction index: Chemkin #684; RMG #675 + Library reaction: restart + Flux pairs: C8H10O(95), C8H10O(109); +- equation: CH3(29) + C6H7O(36) <=> CH4(72) + C6H6O(65) # Reaction 684 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #685; RMG #676 + Library reaction: restart + Flux pairs: C6H7O(36), C6H6O(65); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + C6H7O(39) <=> CH4(72) + C6H6O(65) # Reaction 685 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #686; RMG #677 + Library reaction: restart + Flux pairs: C6H7O(39), C6H6O(65); CH3(29), CH4(72); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: O2(16) + C2H3CO(91) <=> C3H3O3(113) # Reaction 686 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.88, 0.6526, -0.3678, -0.01708] + - [-0.4171, 0.7537, 0.0969, -0.0325] + - [-0.3082, 0.264, 0.08194, -0.01016] + - [-0.2449, 0.1002, 0.05327, 7.785e-03] + - [-0.1422, 0.02407, 0.02163, 8.976e-03] + - [-0.05475, -4.984e-03, 2.74e-03, 4.102e-03] + note: |- + Reaction index: Chemkin #687; RMG #678 + Library reaction: restart + Flux pairs: O2(16), C3H3O3(113); C2H3CO(91), C3H3O3(113); +- equation: C3H3O3(110) <=> C3H3O3(113) # Reaction 687 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.351, 0.933, -0.1882, 0.01938] + - [1.071, 1.206, -0.1296, -0.0147] + - [-0.2255, 0.4894, 0.02722, -0.01051] + - [-0.2394, 0.1712, 0.03349, 4.702e-03] + - [-0.1521, 0.05766, 0.01781, 3.918e-03] + - [-0.07581, 9.958e-03, 9.962e-03, 1.104e-03] + note: |- + Reaction index: Chemkin #688; RMG #679 + Library reaction: restart + Flux pairs: C3H3O3(110), C3H3O3(113); +- equation: O(73) + CO(67) (+M) <=> CO2(114) (+M) # Reaction 688 + type: falloff + low-P-rate-constant: {A: 1.173e+24, b: -2.79, Ea: 4.191} + high-P-rate-constant: {A: 1.362e+10, b: 0.0, Ea: 2.384} + efficiencies: {H2O(75): 12.0, CO2(114): 3.6, CO(67): 1.75, H2(54): 2.0} + note: |- + Reaction index: Chemkin #689; RMG #680 + Library reaction: CurranPentane + Flux pairs: O(73), CO2(114); CO(67), CO2(114); +- equation: O2(16) + CO(67) <=> O(73) + CO2(114) # Reaction 689 + rate-constant: {A: 1.119e+12, b: 0.0, Ea: 47.7} + note: |- + Reaction index: Chemkin #690; RMG #681 + Library reaction: CurranPentane + Flux pairs: CO(67), CO2(114); O2(16), O(73); +- equation: OH_rad(18) + CO(67) <=> H_rad(19) + CO2(114) # Reaction 690 + duplicate: true + rate-constant: {A: 7.015e+04, b: 2.053, Ea: -0.356} + note: |- + Reaction index: Chemkin #691; RMG #682 + Library reaction: CurranPentane +- equation: OH_rad(18) + CO(67) <=> H_rad(19) + CO2(114) # Reaction 691 + duplicate: true + rate-constant: {A: 5.757e+12, b: -0.664, Ea: 0.332} + note: |- + Reaction index: Chemkin #692; RMG #682 + Library reaction: CurranPentane +- equation: hydroperoxyl(17) + CO(67) <=> OH_rad(18) + CO2(114) # Reaction 692 + rate-constant: {A: 1.57e+05, b: 2.18, Ea: 17.94} + note: |- + Reaction index: Chemkin #693; RMG #683 + Library reaction: CurranPentane + Flux pairs: CO(67), CO2(114); hydroperoxyl(17), OH_rad(18); +- equation: O2(16) + C2H3(92) <=> CO2(114) + CH3(29) # Reaction 693 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.37e+35, b: -7.76, Ea: 12.63} + - {P: 0.1 atm, A: 1.73e+35, b: -7.72, Ea: 12.52} + - {P: 0.316 atm, A: 4.47e+34, b: -7.55, Ea: 12.14} + - {P: 1.0 atm, A: 7.25e+31, b: -6.7, Ea: 10.44} + - {P: 3.16 atm, A: 3.63e+35, b: -7.75, Ea: 12.83} + - {P: 10.0 atm, A: 2.09e+35, b: -7.53, Ea: 14.05} + - {P: 31.6 atm, A: 3.84e+18, b: -2.44, Ea: 5.408} + - {P: 100.0 atm, A: 1.21e+32, b: -6.32, Ea: 16.19} + note: |- + Reaction index: Chemkin #694; RMG #684 + Library reaction: CurranPentane +- equation: O2(16) + C2H3(92) <=> CO2(114) + CH3(29) # Reaction 694 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 6.27e+13, b: -1.16, Ea: 0.406} + - {P: 0.1 atm, A: 6.24e+13, b: -1.16, Ea: 0.401} + - {P: 0.316 atm, A: 6.12e+13, b: -1.16, Ea: 0.397} + - {P: 1.0 atm, A: 5.32e+13, b: -1.14, Ea: 0.447} + - {P: 3.16 atm, A: 1.45e+14, b: -1.26, Ea: 0.988} + - {P: 10.0 atm, A: 5.02e+13, b: -1.11, Ea: 1.409} + - {P: 31.6 atm, A: 1.4e+70, b: -20.11, Ea: 15.43} + - {P: 100.0 atm, A: 9.21e+08, b: 0.25, Ea: 0.855} + note: |- + Reaction index: Chemkin #695; RMG #684 + Library reaction: CurranPentane +- equation: OH_rad(18) + CH2CO(61) <=> CO2(114) + CH3(29) # Reaction 695 + rate-constant: {A: 6.8e+11, b: 0.0, Ea: -1.013} + note: |- + Reaction index: Chemkin #696; RMG #685 + Library reaction: FFCM1(-) + Flux pairs: CH2CO(61), CO2(114); OH_rad(18), CH3(29); +- equation: O(73) + C2H4(30) <=> H_rad(19) + CH2CHO(115) # Reaction 696 + rate-constant: {A: 9.15085e+09, b: 0.948, Ea: 1.724} + note: |2- + Reaction index: Chemkin #697; RMG #686 + Library reaction: JetSurF2.0 + Flux pairs: CO2(114), CO2(114); H_rad(19), H2(54); H_rad(19), H2(54); + H_rad(19)+H_rad(19)+CO2(114)<=>H2(54)+CO2(114) 5.500000e+20 -2.000 0.000 + Reaction index: Chemkin #698; RMG #687 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(30), CH2CHO(115); O(73), H_rad(19); +- equation: CH2CHO(115) (+M) <=> H_rad(19) + CH2CO(61) (+M) # Reaction 697 + type: falloff + low-P-rate-constant: {A: 6.0e+29, b: -3.8, Ea: 43.424} + high-P-rate-constant: {A: 1.43e+15, b: -0.15, Ea: 45.6} + Troe: {A: 0.985, T3: 393.0, T1: 9.8e+09, T2: 5.0e+09} + note: |- + Reaction index: Chemkin #699; RMG #688 + Library reaction: CurranPentane + Flux pairs: CH2CHO(115), H_rad(19); CH2CHO(115), CH2CO(61); +- equation: CH2CHO(115) (+M) <=> CO(67) + CH3(29) (+M) # Reaction 698 + type: falloff + low-P-rate-constant: {A: 9.52e+33, b: -5.07, Ea: 41.3} + high-P-rate-constant: {A: 2.93e+12, b: 0.29, Ea: 40.3} + Troe: {A: 7.13e-17, T3: 1150.0, T1: 4.99e+09, T2: 1.79e+09} + note: |- + Reaction index: Chemkin #700; RMG #689 + Library reaction: CurranPentane + Flux pairs: CH2CHO(115), CO(67); CH2CHO(115), CH3(29); +- equation: O2(16) + CH2CHO(115) <=> hydroperoxyl(17) + CH2CO(61) # Reaction 699 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.88e+05, b: 2.37, Ea: 23.73} + - {P: 0.1 atm, A: 1.88e+05, b: 2.37, Ea: 27.37} + - {P: 1.0 atm, A: 2.51e+05, b: 2.33, Ea: 23.8} + - {P: 10.0 atm, A: 7.05e+07, b: 1.63, Ea: 25.29} + note: |- + Reaction index: Chemkin #701; RMG #690 + Library reaction: CurranPentane + Flux pairs: CH2CHO(115), CH2CO(61); O2(16), hydroperoxyl(17); +- equation: O2(16) + CH2CHO(115) => OH_rad(18) + CO(67) + CH2O(97) # Reaction 700 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.68e+17, b: -1.84, Ea: 6.53} + - {P: 0.1 atm, A: 1.52e+20, b: -2.58, Ea: 8.98} + - {P: 1.0 atm, A: 1.65e+19, b: -2.22, Ea: 10.34} + - {P: 10.0 atm, A: 8.953e+13, b: -0.6, Ea: 10.12} + note: |- + Reaction index: Chemkin #702; RMG #691 + Library reaction: CurranPentane + Flux pairs: CH2CHO(115), CH2O(97); O2(16), OH_rad(18); O2(16), CO(67); +- equation: O2(16) + C2H3(92) <=> O(73) + CH2CHO(115) # Reaction 701 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 7.88e+20, b: -2.67, Ea: 6.742} + - {P: 0.1 atm, A: 7.72e+20, b: -2.67, Ea: 6.713} + - {P: 0.316 atm, A: 9.87e+20, b: -2.7, Ea: 6.724} + - {P: 1.0 atm, A: 7.1e+20, b: -2.65, Ea: 6.489} + - {P: 3.16 atm, A: 4.5e+20, b: -2.53, Ea: 6.406} + - {P: 10.0 atm, A: 1.76e+23, b: -3.22, Ea: 8.697} + - {P: 31.6 atm, A: 3.14e+25, b: -3.77, Ea: 11.53} + - {P: 100.0 atm, A: 1.02e+26, b: -3.8, Ea: 13.91} + note: |- + Reaction index: Chemkin #703; RMG #692 + Library reaction: CurranPentane +- equation: O2(16) + C2H3(92) <=> O(73) + CH2CHO(115) # Reaction 702 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.36e+10, b: 0.62, Ea: -0.278} + - {P: 0.1 atm, A: 1.42e+10, b: 0.62, Ea: -0.248} + - {P: 0.316 atm, A: 1.66e+10, b: 0.6, Ea: -0.163} + - {P: 1.0 atm, A: 2.02e+10, b: 0.58, Ea: 0.038} + - {P: 3.16 atm, A: 9.75e+09, b: 0.67, Ea: 0.248} + - {P: 10.0 atm, A: 7.34e+09, b: 0.72, Ea: 0.778} + - {P: 31.6 atm, A: 1.57e+09, b: 0.92, Ea: 1.219} + - {P: 100.0 atm, A: 7.85e+07, b: 1.28, Ea: 1.401} + note: |- + Reaction index: Chemkin #704; RMG #692 + Library reaction: CurranPentane +- equation: H_rad(19) + CH2CHO(115) <=> H2(54) + CH2CO(61) # Reaction 703 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #705; RMG #693 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(115), CH2CO(61); H_rad(19), H2(54); +- equation: OH_rad(18) + CH2CHO(115) <=> H2O(75) + CH2CO(61) # Reaction 704 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #706; RMG #694 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(115), CH2CO(61); OH_rad(18), H2O(75); +- equation: hydroperoxyl(17) + C2H3(92) <=> OH_rad(18) + CH2CHO(115) # Reaction 705 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #707; RMG #695 + Library reaction: NOx2018 + Flux pairs: C2H3(92), CH2CHO(115); hydroperoxyl(17), OH_rad(18); +- equation: H_rad(19) + CH2CHO(115) <=> H_rad(19) + CO(67) + CH3(29) # Reaction 706 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.1e+27, b: -3.408, Ea: 23.047} + - {P: 0.1 atm, A: 1.5e+28, b: -3.716, Ea: 23.989} + - {P: 1.0 atm, A: 1.1e+32, b: -4.773, Ea: 27.62} + - {P: 10.0 atm, A: 1.7e+35, b: -5.573, Ea: 32.381} + - {P: 100.0 atm, A: 4.5e+30, b: -4.166, Ea: 33.356} + note: |- + Reaction index: Chemkin #708; RMG #696 + Library reaction: NOx2018 + Flux pairs: CH2CHO(115), CO(67); H_rad(19), H_rad(19); H_rad(19), CH3(29); +- equation: O(73) + CH2CHO(115) <=> H_rad(19) + CO(67) + CH2O(97) # Reaction 707 + rate-constant: {A: 3.0e+23, b: -2.473, Ea: 19.927} + note: |- + Reaction index: Chemkin #709; RMG #697 + Library reaction: NOx2018 + Flux pairs: CH2CHO(115), CH2O(97); O(73), H_rad(19); O(73), CO(67); +- equation: O(73) + CH2CHO(115) <=> OH_rad(18) + CH2CO(61) # Reaction 708 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.0} + note: |- + Reaction index: Chemkin #710; RMG #698 + Library reaction: JetSurF2.0 + Flux pairs: CH2CHO(115), CH2CO(61); O(73), OH_rad(18); +- equation: O2(16) + c-C4H5(69) <=> CH2CO(61) + CH2CHO(115) # Reaction 709 + rate-constant: {A: 4.8e+11, b: 0.0, Ea: 19.0} + note: |- + Reaction index: Chemkin #711; RMG #699 + Library reaction: JetSurF2.0 + Flux pairs: c-C4H5(69), CH2CHO(115); O2(16), CH2CO(61); +- equation: PB10(22) <=> CH2CHO(115) + C#CCCCC(60) # Reaction 710 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.103, 0.3005, -0.4959, -0.01689] + - [15.03, 0.9365, 0.1272, -0.06317] + - [-0.5324, 0.411, 0.1366, -0.01455] + - [-0.3651, 0.1597, 0.06895, 0.01141] + - [-0.1738, 0.01414, 0.02932, 0.01503] + - [-0.06559, -0.03109, 7.482e-03, 0.01048] + note: |- + Reaction index: Chemkin #712; RMG #700 + Library reaction: restart + Flux pairs: PB10(22), CH2CHO(115); PB10(22), C#CCCCC(60); +- equation: CH2CHO(115) + 2BF_radical_2(6) <=> CH2CO(61) + 2BF(1) # Reaction 711 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #713; RMG #701 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(115) + 2BF_radical_1(4) <=> CH2CO(61) + 2BF(1) # Reaction 712 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #714; RMG #702 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(115) + 2BF_radical_3(8) <=> CH2CO(61) + 2BF(1) # Reaction 713 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #715; RMG #703 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(115) + 2BF_radical_0(2) <=> CH2CO(61) + 2BF(1) # Reaction 714 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #716; RMG #704 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(115) + C8H11O(10) <=> CH2CO(61) + 2BF(1) # Reaction 715 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #717; RMG #705 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(115) + C8H11O(12) <=> CH2CO(61) + 2BF(1) # Reaction 716 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #718; RMG #706 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(115) + C8H11O(14) <=> CH2CO(61) + 2BF(1) # Reaction 717 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #719; RMG #707 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: C3H3O3(110) <=> CO2(114) + CH2CHO(115) # Reaction 718 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.893, -0.5876, -0.24, 0.01841] + - [2.838, 1.542, -0.05357, -0.03255] + - [0.0314, 0.4919, 0.08789, -3.542e-03] + - [-0.1248, 0.1423, 0.05339, 4.534e-03] + - [-0.08335, 0.04026, 0.02801, -1.372e-03] + - [-0.04768, 1.221e-03, 0.01265, -3.759e-04] + note: |- + Reaction index: Chemkin #720; RMG #708 + Library reaction: restart + Flux pairs: C3H3O3(110), CO2(114); C3H3O3(110), CH2CHO(115); +- equation: O2(16) + C2H3CO(91) <=> CO2(114) + CH2CHO(115) # Reaction 719 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.53, -1.238, -0.3378, -0.0161] + - [0.1912, 0.8666, 0.14, -0.02993] + - [-0.06015, 0.2739, 0.09885, -4.188e-03] + - [-0.04517, 0.06762, 0.05138, 0.01379] + - [-0.01416, -7.858e-03, 0.01296, 0.01175] + - [1.055e-03, -0.02258, -4.577e-03, 4.039e-03] + note: |- + Reaction index: Chemkin #721; RMG #709 + Library reaction: restart + Flux pairs: C2H3CO(91), CH2CHO(115); O2(16), CO2(114); +- equation: C3H3O3(113) <=> CO2(114) + CH2CHO(115) # Reaction 720 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.367, 0.6017, -0.1061, 6.273e-03] + - [3.166, 0.8268, -0.07297, -0.01854] + - [0.05509, 0.3398, 0.03963, -0.01803] + - [-0.09739, 0.09721, 0.0436, -8.275e-04] + - [-0.07465, 0.01805, 0.02005, 4.678e-03] + - [-0.03692, -6.628e-03, 6.442e-03, 3.082e-03] + note: |- + Reaction index: Chemkin #722; RMG #710 + Library reaction: restart + Flux pairs: C3H3O3(113), CO2(114); C3H3O3(113), CH2CHO(115); +- equation: CH2CHO(115) <=> H_rad(19) + CHCHO(59) # Reaction 721 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.87, 1.9, -0.06425, -0.03085] + - [26.12, 0.09441, 0.0591, 0.02661] + - [-0.2149, 3.496e-03, 3.605e-03, 3.103e-03] + - [-0.09181, -3.652e-03, -2.246e-03, -9.373e-04] + - [-0.02498, -2.21e-03, -1.523e-03, -8.306e-04] + - [3.358e-04, -8.78e-04, -6.279e-04, -3.694e-04] + note: |- + Reaction index: Chemkin #723; RMG #711 + Library reaction: restart + Flux pairs: CH2CHO(115), H_rad(19); CH2CHO(115), CHCHO(59); +- equation: CH2CHO(115) <=> O(73) + C2H3(92) # Reaction 722 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-41.43, 1.992, -5.669e-03, -3.16e-03] + - [38.6, 7.846e-03, 5.427e-03, 3.012e-03] + - [-0.188, 4.983e-05, 4.463e-05, 3.59e-05] + - [-0.0687, -2.991e-04, -2.072e-04, -1.153e-04] + - [-0.01181, -1.517e-04, -1.059e-04, -5.987e-05] + - [6.514e-03, -6.376e-05, -4.457e-05, -2.525e-05] + note: |- + Reaction index: Chemkin #724; RMG #712 + Library reaction: restart + Flux pairs: CH2CHO(115), O(73); CH2CHO(115), C2H3(92); +- equation: hydroperoxyl(17) + CHCHO(59) <=> O2(16) + CH2CHO(115) # Reaction 723 + rate-constant: {A: 4.94975e+10, b: 0.0, Ea: -1.637} + note: |- + Reaction index: Chemkin #725; RMG #713 + Template reaction: H_Abstraction + Flux pairs: CHCHO(59), CH2CHO(115); hydroperoxyl(17), O2(16); + Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;Y_1centerbirad] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: CHCHO(59) + PB8(20) <=> CH2CHO(115) + 2BF(1) # Reaction 724 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #726; RMG #714 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: CHCHO(59) + PB9(21) <=> CH2CHO(115) + 2BF(1) # Reaction 725 + rate-constant: {A: 1.54794e+12, b: 0.025, Ea: 0.0} + note: |- + Reaction index: Chemkin #727; RMG #715 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(59) + PB10(22) <=> CH2CHO(115) + 2BF(1) # Reaction 726 + rate-constant: {A: 1.54794e+12, b: 0.025, Ea: 0.0} + note: |- + Reaction index: Chemkin #728; RMG #716 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + C4H3O2(83) <=> C4H3O4(116) # Reaction 727 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.368, -0.2403, -0.3332, -0.02602] + - [2.438, 1.104, 1.08e-03, -0.04499] + - [-0.3127, 0.3273, -3.801e-06, -9.83e-04] + - [-0.1553, 0.05981, 0.01135, -3.673e-03] + - [-0.02582, 3.037e-03, 0.01728, -2.722e-03] + - [9.723e-03, 2.358e-03, 0.01099, 1.799e-03] + note: |- + Reaction index: Chemkin #729; RMG #717 + Library reaction: restart + Flux pairs: O2(16), C4H3O4(116); C4H3O2(83), C4H3O4(116); +- equation: O2(16) + C4H3O2(83) <=> C4H3O4(116) # Reaction 728 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.35, -6.747e-03, -4.676e-03, -2.606e-03] + - [3.063, 7.885e-03, 5.456e-03, 3.031e-03] + - [-0.4533, -1.124e-03, -7.678e-04, -4.156e-04] + - [-0.1595, -3.833e-05, -2.942e-05, -1.949e-05] + - [-0.04756, 6.582e-05, 4.571e-05, 2.556e-05] + - [-0.01401, -3.126e-05, -2.15e-05, -1.18e-05] + note: |- + Reaction index: Chemkin #730; RMG #718 + Library reaction: restart + Flux pairs: O2(16), C4H3O4(116); C4H3O2(83), C4H3O4(116); +- equation: C4H3O4(116) <=> C4H3O4(85) # Reaction 729 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.031, 1.6, -0.3304, -0.02189] + - [6.594, 1.002, 9.376e-03, -0.04763] + - [-0.4034, 0.3157, 4.252e-03, 5.752e-03] + - [-0.1689, 0.09933, 2.054e-03, -2.57e-03] + - [-0.07441, 0.03435, 0.01081, -4.523e-03] + - [-0.03767, 0.01132, 0.01052, 1.022e-03] + note: |- + Reaction index: Chemkin #731; RMG #719 + Library reaction: restart + Flux pairs: C4H3O4(116), C4H3O4(85); +- equation: C4H3O4(96) <=> C4H3O4(116) # Reaction 730 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.899, 2.284, -0.104, 0.01522] + - [4.772, 0.4143, -0.1008, 4.758e-03] + - [-0.5231, 0.1916, -0.02331, -0.01377] + - [-0.2546, 0.05536, 0.01339, -0.01049] + - [-0.1367, 7.469e-03, 0.01286, -2.537e-03] + - [-0.07336, 3.949e-03, 3.232e-03, 1.231e-03] + note: |- + Reaction index: Chemkin #732; RMG #720 + Library reaction: restart + Flux pairs: C4H3O4(96), C4H3O4(116); +- equation: C4H3O4(107) <=> CO2(114) + C3H3O2(117) # Reaction 731 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1679, 0.223, -0.1186, -0.02177] + - [8.69, 0.5652, -0.07343, 0.01945] + - [-0.2262, 0.3004, -0.06187, -0.01439] + - [-0.1376, 0.1359, -4.074e-03, -0.01282] + - [-0.04646, 0.03113, 0.01466, -6.043e-03] + - [-8.673e-03, -3.898e-03, 0.01149, 2.369e-04] + note: |- + Reaction index: Chemkin #733; RMG #721 + Library reaction: restart + Flux pairs: C4H3O4(107), CO2(114); C4H3O4(107), C3H3O2(117); +- equation: C3H3O2(117) <=> CO(67) + CH2CHO(115) # Reaction 732 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.46, 1.553, -0.1861, -0.03811] + - [3.351, 0.4036, 0.1518, 0.01909] + - [-0.3383, 1.611e-03, 8.834e-03, 5.622e-03] + - [-2.511e-03, -2.353e-03, -1.357e-04, 1.093e-03] + - [0.02804, 3.813e-03, 9.986e-04, 3.322e-04] + - [4.985e-03, 9.8e-04, 6.011e-05, 1.937e-05] + note: |- + Reaction index: Chemkin #734; RMG #722 + Library reaction: restart + Flux pairs: C3H3O2(117), CO(67); C3H3O2(117), CH2CHO(115); +- equation: C3H3O2(118) <=> C3H3O2(117) # Reaction 733 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.017, 2.475, -0.09157, -3.722e-04] + - [8.429, 0.7043, -0.07421, -0.01118] + - [-0.263, 0.3006, 0.01269, -0.01399] + - [-0.2117, 0.07462, 0.02667, -7.826e-04] + - [-0.1103, 1.051e-03, 0.01012, 3.867e-03] + - [-0.03076, -9.304e-03, -3.079e-04, 1.901e-03] + note: |- + Reaction index: Chemkin #735; RMG #723 + Library reaction: restart + Flux pairs: C3H3O2(118), C3H3O2(117); +- equation: C3H3O2(118) <=> CO(67) + CH2CHO(115) # Reaction 734 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.679, 1.708, -0.09936, -0.02207] + - [1.131, 0.3196, 0.09192, 0.01191] + - [-0.164, -0.02823, 2.936e-03, 5.718e-03] + - [-0.08393, -3.375e-03, 2.458e-04, 1.413e-03] + - [-0.06156, -3.923e-05, 1.119e-03, 9.362e-04] + - [-0.02456, -1.799e-03, -4.453e-04, 1.474e-05] + note: |- + Reaction index: Chemkin #736; RMG #724 + Library reaction: restart + Flux pairs: C3H3O2(118), CO(67); C3H3O2(118), CH2CHO(115); +- equation: O(73) + C2H5(35) <=> H_rad(19) + CH3CHO(119) # Reaction 735 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #737; RMG #725 + Library reaction: CurranPentane + Flux pairs: C2H5(35), CH3CHO(119); O(73), H_rad(19); +- equation: O2(16) + C2H5(35) <=> OH_rad(18) + CH3CHO(119) # Reaction 736 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 4.908e-06, b: 4.76, Ea: 0.254} + - {P: 1.0 atm, A: 0.06803, b: 3.57, Ea: 2.643} + - {P: 10.0 atm, A: 826.5, b: 2.41, Ea: 5.285} + note: |- + Reaction index: Chemkin #738; RMG #726 + Library reaction: CurranPentane + Flux pairs: C2H5(35), CH3CHO(119); O2(16), OH_rad(18); +- equation: C2H5O2(78) <=> OH_rad(18) + CH3CHO(119) # Reaction 737 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 1.237e+35, b: -9.42, Ea: 36.36} + - {P: 1.0 atm, A: 1.687e+36, b: -9.22, Ea: 38.7} + - {P: 10.0 atm, A: 2.52e+41, b: -10.2, Ea: 43.71} + note: |- + Reaction index: Chemkin #739; RMG #727 + Library reaction: CurranPentane + Flux pairs: C2H5O2(78), OH_rad(18); C2H5O2(78), CH3CHO(119); +- equation: CH3CHO(119) (+M) <=> CO(67) + CH4(72) (+M) # Reaction 738 + type: falloff + low-P-rate-constant: {A: 1.144e+58, b: -11.3, Ea: 95.913} + high-P-rate-constant: {A: 2.72e+21, b: -1.74, Ea: 86.355} + Troe: {A: 2.49e-03, T3: 718.0, T1: 6.09, T2: 3780.0} + note: |- + Reaction index: Chemkin #740; RMG #728 + Library reaction: CurranPentane + Flux pairs: CH3CHO(119), CO(67); CH3CHO(119), CH4(72); +- equation: H_rad(19) + CH3CHO(119) <=> H2(54) + CH2CHO(115) # Reaction 739 + rate-constant: {A: 2720.0, b: 3.1, Ea: 5.21} + note: |- + Reaction index: Chemkin #741; RMG #729 + Library reaction: CurranPentane + Flux pairs: CH3CHO(119), CH2CHO(115); H_rad(19), H2(54); +- equation: OH_rad(18) + CH3CHO(119) <=> H2O(75) + CH2CHO(115) # Reaction 740 + rate-constant: {A: 1.72e+05, b: 2.4, Ea: 0.815} + note: |- + Reaction index: Chemkin #742; RMG #730 + Library reaction: CurranPentane + Flux pairs: CH3CHO(119), CH2CHO(115); OH_rad(18), H2O(75); +- equation: OH_rad(18) + C2H4(30) <=> H_rad(19) + CH3CHO(119) # Reaction 741 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.37e-07, b: 5.3, Ea: -2.051} + - {P: 0.025 atm, A: 8.73e-05, b: 4.57, Ea: -0.618} + - {P: 0.1 atm, A: 0.403, b: 3.54, Ea: 1.882} + - {P: 1.0 atm, A: 0.0238, b: 3.91, Ea: 1.723} + - {P: 10.0 atm, A: 8.25e+08, b: 1.01, Ea: 10.507} + - {P: 100.0 atm, A: 6.8e+09, b: 0.81, Ea: 13.867} + note: |- + Reaction index: Chemkin #743; RMG #731 + Library reaction: CurranPentane + Flux pairs: C2H4(30), CH3CHO(119); OH_rad(18), H_rad(19); +- equation: O(73) + IC3H7(43) <=> CH3(29) + CH3CHO(119) # Reaction 742 + rate-constant: {A: 4.818e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #744; RMG #732 + Library reaction: CurranPentane + Flux pairs: IC3H7(43), CH3CHO(119); O(73), CH3(29); +- equation: OH_rad(18) + C3H6(33) <=> CH3(29) + CH3CHO(119) # Reaction 743 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0013 atm, A: 6.93e+05, b: 1.49, Ea: -0.536} + - {P: 0.01 atm, A: 5940.0, b: 2.01, Ea: -0.56} + - {P: 0.013 atm, A: 1100.0, b: 2.22, Ea: -0.68} + - {P: 0.025 atm, A: 107.0, b: 2.5, Ea: -0.759} + - {P: 0.1 atm, A: 0.783, b: 3.1, Ea: -0.919} + - {P: 0.1315 atm, A: 0.307, b: 3.22, Ea: -0.946} + - {P: 1.0 atm, A: 3.16e-04, b: 4.05, Ea: -1.144} + - {P: 10.0 atm, A: 7.59e-06, b: 4.49, Ea: -0.68} + - {P: 100.0 atm, A: 5.45e-05, b: 4.22, Ea: 1.141} + note: |- + Reaction index: Chemkin #745; RMG #733 + Library reaction: CurranPentane + Flux pairs: C3H6(33), CH3CHO(119); OH_rad(18), CH3(29); +- equation: NC4KET13(102) => OH_rad(18) + CH2CHO(115) + CH3CHO(119) # Reaction 744 + rate-constant: {A: 1.05e+16, b: 0.0, Ea: 45.314} + note: |- + Reaction index: Chemkin #746; RMG #734 + Library reaction: CurranPentane + Flux pairs: NC4KET13(102), OH_rad(18); NC4KET13(102), CH2CHO(115); NC4KET13(102), CH3CHO(119); + Ea raised from 179.9 to 189.6 kJ/mol to match endothermicity of reaction. + Ea raised from 189.6 to 189.6 kJ/mol to match endothermicity of reaction. +- equation: O(73) + CH3CHO(119) <=> OH_rad(18) + CH2CHO(115) # Reaction 745 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1.808} + note: |- + Reaction index: Chemkin #747; RMG #735 + Library reaction: FFCM1(-) + Flux pairs: CH3CHO(119), CH2CHO(115); O(73), OH_rad(18); +- equation: CH3CHO(119) <=> H2(54) + CH2CO(61) # Reaction 746 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.05 atm, A: 4.0e+44, b: -10.07, Ea: 87.428} + - {P: 0.1 atm, A: 7.4e+44, b: -10.05, Ea: 88.422} + - {P: 1.0 atm, A: 8.5e+44, b: -9.77, Ea: 90.905} + - {P: 10.0 atm, A: 2.2e+45, b: -9.55, Ea: 94.879} + note: |- + Reaction index: Chemkin #748; RMG #736 + Library reaction: NOx2018 + Flux pairs: CH3CHO(119), H2(54); CH3CHO(119), CH2CO(61); +- equation: O2(16) + CH3CHO(119) <=> hydroperoxyl(17) + CH2CHO(115) # Reaction 747 + rate-constant: {A: 1.5e+07, b: 1.9, Ea: 49.548} + note: |- + Reaction index: Chemkin #749; RMG #737 + Library reaction: NOx2018 + Flux pairs: CH3CHO(119), CH2CHO(115); O2(16), hydroperoxyl(17); +- equation: CH3(29) + CH3CHO(119) <=> CH4(72) + CH2CHO(115) # Reaction 748 + rate-constant: {A: 0.18, b: 3.44, Ea: 10.384} + note: |- + Reaction index: Chemkin #750; RMG #738 + Library reaction: NOx2018 + Flux pairs: CH3CHO(119), CH2CHO(115); CH3(29), CH4(72); +- equation: C2H3(92) + CH3CHO(119) <=> CH2CHO(115) + C2H4(30) # Reaction 749 + rate-constant: {A: 0.2, b: 3.96, Ea: 25.99} + note: |- + Reaction index: Chemkin #751; RMG #739 + Library reaction: NOx2018 + Flux pairs: CH3CHO(119), CH2CHO(115); C2H3(92), C2H4(30); +- equation: H_rad(19) + CH2CHO(115) (+M) <=> CH3CHO(119) (+M) # Reaction 750 + type: falloff + low-P-rate-constant: {A: 5.2e+39, b: -7.297, Ea: 4.7} + high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.55, T3: 8900.0, T1: 4350.0, T2: 7240.0} + efficiencies: {CH4(72): 2.0, C2H4(30): 3.0, H2O(75): 6.0, CO2(114): 2.0, + CO(67): 1.5, H2(54): 2.0} + note: |- + Reaction index: Chemkin #752; RMG #740 + Library reaction: JetSurF2.0 + Flux pairs: H_rad(19), CH3CHO(119); CH2CHO(115), CH3CHO(119); +- equation: hydroperoxyl(17) + IC3H7(43) <=> OH_rad(18) + CH3(29) + CH3CHO(119) # Reaction 751 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #753; RMG #741 + Library reaction: JetSurF2.0 + Flux pairs: IC3H7(43), CH3CHO(119); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH3(29); +- equation: CH3CHO(119) + 2BF_radical_2(6) <=> CH2CHO(115) + 2BF(1) # Reaction 752 + rate-constant: {A: 1.14824e-03, b: 4.287, Ea: 6.424} + note: |- + Reaction index: Chemkin #754; RMG #742 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_2(6), 2BF(1); CH3CHO(119), CH2CHO(115); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH3CHO(119) + 2BF_radical_1(4) <=> CH2CHO(115) + 2BF(1) # Reaction 753 + rate-constant: {A: 1.14824e-03, b: 4.287, Ea: 6.424} + note: |- + Reaction index: Chemkin #755; RMG #743 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_1(4), 2BF(1); CH3CHO(119), CH2CHO(115); + Estimated using template [C/H3/OneDe;C_rad/H/NonDeC] for rate rule [C/H3/CO;C_rad/H/NonDeC] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH2CHO(115) + 2BF(1) <=> CH3CHO(119) + 2BF_radical_3(8) # Reaction 754 + rate-constant: {A: 5.03926e-03, b: 4.34, Ea: 7.983} + note: |- + Reaction index: Chemkin #756; RMG #744 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); CH2CHO(115), CH3CHO(119); + Estimated using template [C/H2/CdCs;C_pri_rad] for rate rule [C/H2/CdCs;C_rad/H2/CO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: CH3CHO(119) + 2BF_radical_0(2) <=> CH2CHO(115) + 2BF(1) # Reaction 755 + rate-constant: {A: 5.15365e-04, b: 4.471, Ea: 5.188} + note: |- + Reaction index: Chemkin #757; RMG #745 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_0(2), 2BF(1); CH3CHO(119), CH2CHO(115); + Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH3CHO(119) + C8H11O(10) <=> CH2CHO(115) + 2BF(1) # Reaction 756 + rate-constant: {A: 4.41437e-03, b: 4.34, Ea: 7.925} + note: |- + Reaction index: Chemkin #758; RMG #746 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); CH3CHO(119), CH2CHO(115); + Estimated using template [C/H3/OneDe;Cd_rad/Cd] for rate rule [C/H3/CO;Cd_rad/Cd] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH3CHO(119) + C8H11O(12) <=> CH2CHO(115) + 2BF(1) # Reaction 757 + rate-constant: {A: 4.41437e-03, b: 4.34, Ea: 7.925} + note: |- + Reaction index: Chemkin #759; RMG #747 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); CH3CHO(119), CH2CHO(115); + Estimated using template [C/H3/OneDe;Cd_rad/Cd] for rate rule [C/H3/CO;Cd_rad/Cd] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH3CHO(119) + C8H11O(14) <=> CH2CHO(115) + 2BF(1) # Reaction 758 + rate-constant: {A: 5.00819e-03, b: 4.34, Ea: 2.65} + note: |- + Reaction index: Chemkin #760; RMG #748 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); CH3CHO(119), CH2CHO(115); + Estimated using template [C/H3/OneDe;Cd_sec_rad] for rate rule [C/H3/CO;Cd_rad/NonDeO] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH2CHO(115) + PB8(20) <=> CH3CHO(119) + 2BF(1) # Reaction 759 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #761; RMG #749 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: CH2CHO(115) + PB9(21) <=> CH3CHO(119) + 2BF(1) # Reaction 760 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #762; RMG #750 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + PB10(22) <=> CH3CHO(119) + 2BF(1) # Reaction 761 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #763; RMG #751 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + CH2CHO(115) <=> O2CH2CHO(120) # Reaction 762 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.58e+77, b: -21.9, Ea: 19.35} + - {P: 0.1 atm, A: 3.88e+69, b: -18.84, Ea: 19.24} + - {P: 1.0 atm, A: 7.8e+59, b: -15.4, Ea: 17.65} + - {P: 10.0 atm, A: 3.05e+50, b: -12.2, Ea: 15.63} + note: |- + Reaction index: Chemkin #764; RMG #752 + Library reaction: CurranPentane + Flux pairs: O2(16), O2CH2CHO(120); CH2CHO(115), O2CH2CHO(120); +- equation: O2CH2CHO(120) <=> hydroperoxyl(17) + CH2CO(61) # Reaction 763 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.05e+40, b: -13.31, Ea: 52.15} + - {P: 0.1 atm, A: 5.72e+45, b: -14.0, Ea: 52.2} + - {P: 1.0 atm, A: 4.16e+55, b: -15.76, Ea: 55.08} + - {P: 10.0 atm, A: 1.12e+61, b: -16.04, Ea: 60.01} + note: |- + Reaction index: Chemkin #765; RMG #753 + Library reaction: CurranPentane + Flux pairs: O2CH2CHO(120), hydroperoxyl(17); O2CH2CHO(120), CH2CO(61); +- equation: O2(16) + C3H3O3(113) <=> CO2(114) + O2CH2CHO(120) # Reaction 764 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.94, -0.3222, -0.1711, -0.05243] + - [0.1047, 0.2456, 0.1218, 0.0291] + - [0.02672, 0.065, 0.03945, 0.01634] + - [0.01358, 0.02752, 0.015, 5.351e-03] + - [-3.716e-03, -4.122e-03, -8.499e-04, 1.011e-03] + - [-0.01018, -0.01586, -7.24e-03, -1.159e-03] + note: |- + Reaction index: Chemkin #766; RMG #754 + Library reaction: restart + Flux pairs: C3H3O3(113), O2CH2CHO(120); O2(16), CO2(114); +- equation: O2CH2CHO(120) <=> CO(67) + CH3O2(42) # Reaction 765 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.34, 1.491, -0.2319, -0.04582] + - [24.84, 0.39, 0.1387, -5.109e-03] + - [-0.2185, 0.04027, 0.036, 0.01803] + - [-0.04388, -0.02371, -5.209e-03, 5.05e-03] + - [9.731e-03, -0.01738, -9.076e-03, -1.811e-03] + - [8.663e-03, -3.736e-03, -3.35e-03, -2.033e-03] + note: |- + Reaction index: Chemkin #767; RMG #755 + Library reaction: restart + Flux pairs: O2CH2CHO(120), CO(67); O2CH2CHO(120), CH3O2(42); +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(121) # Reaction 766 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.349, -0.5098, -0.2217, 0.01449] + - [6.259, 1.449, -0.02734, -0.03226] + - [-0.4809, 0.3796, 0.01382, -9.852e-04] + - [-0.3481, 0.1011, -0.01635, -7.621e-03] + - [-0.1402, 0.07301, 6.28e-03, -0.01473] + - [-0.05603, 0.04705, 0.02628, -7.276e-03] + note: |- + Reaction index: Chemkin #768; RMG #756 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(121); +- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(121) # Reaction 767 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.645, -0.3918, -0.5353, -6.561e-03] + - [12.86, 1.33, 0.181, -0.05299] + - [-0.06256, 0.3801, 0.04034, -5.205e-03] + - [-0.1991, 0.191, 0.02291, -9.954e-03] + - [-0.2166, 0.09449, 0.04507, -4.253e-03] + - [-0.1403, 0.01116, 0.0327, 4.839e-03] + note: |- + Reaction index: Chemkin #769; RMG #757 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(121); +- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(121) # Reaction 768 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.315, -1.302, -0.2465, -0.02378] + - [11.91, 1.49, 0.05593, 0.04461] + - [-0.05126, 0.5441, -0.1138, -0.01378] + - [-0.3238, 0.2856, -0.03119, -7.458e-03] + - [-0.2488, 0.1444, 0.02495, -0.01611] + - [-0.1252, 0.03636, 0.03355, -0.01321] + note: |- + Reaction index: Chemkin #770; RMG #758 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(121); +- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(121) # Reaction 769 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.376, -1.993, -0.3018, 0.01107] + - [14.27, 1.685, -0.04744, -0.01981] + - [-0.07194, 0.5442, -0.04209, -1.943e-03] + - [-0.2207, 0.2442, -0.02311, -0.02017] + - [-0.1678, 0.1261, 0.02577, -0.01439] + - [-0.1136, 0.04335, 0.03444, -3.514e-04] + note: |- + Reaction index: Chemkin #771; RMG #759 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(121); +- equation: C8H11O(12) <=> H_rad(19) + C8H10O(121) # Reaction 770 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.283, -1.261, -0.6033, -0.05134] + - [4.663, 1.959, 0.1887, -0.01729] + - [-0.1616, 0.4827, 0.03321, -4.651e-03] + - [-0.1588, 0.1108, 1.861e-03, -9.84e-03] + - [-0.1978, 0.06403, 0.02798, -9.295e-03] + - [-0.1412, 0.03621, 0.03345, -2.847e-03] + note: |- + Reaction index: Chemkin #772; RMG #760 + Library reaction: restart + Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(121); +- equation: C8H11O(14) <=> H_rad(19) + C8H10O(121) # Reaction 771 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.596, -1.277, -0.3074, -0.03353] + - [8.898, 1.576, -0.2405, 0.02458] + - [-0.02005, 0.4994, 0.1104, -0.04818] + - [-0.2948, 0.3733, 0.03928, -0.03622] + - [-0.225, 0.107, 0.02806, 0.01019] + - [-0.1362, -5.666e-04, 0.03363, 2.754e-03] + note: |- + Reaction index: Chemkin #773; RMG #761 + Library reaction: restart + Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(121); +- equation: C3H6(33) + C5H5O(25) <=> H_rad(19) + C8H10O(121) # Reaction 772 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.178, -2.007, -0.4773, -0.01994] + - [11.8, 1.316, 0.2313, -0.02459] + - [0.2134, 0.2877, 0.02943, -4.977e-03] + - [-0.02487, 0.1532, 0.02364, -0.01469] + - [-0.08083, 0.06776, 0.04549, 5.145e-04] + - [-0.08142, -9.695e-03, 0.02598, 9.203e-03] + note: |- + Reaction index: Chemkin #774; RMG #762 + Library reaction: restart + Flux pairs: C5H5O(25), C8H10O(121); C3H6(33), H_rad(19); +- equation: C8H11O(10) <=> H_rad(19) + C8H10O(121) # Reaction 773 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.002, -0.8505, -0.4495, -0.01682] + - [3.005, 1.849, 0.1337, -0.0391] + - [-0.1832, 0.3828, 0.04316, 0.01156] + - [-0.162, 0.08544, -6.57e-03, -7.479e-03] + - [-0.1192, 0.05143, 0.01401, -0.01219] + - [-0.1026, 0.03481, 0.02736, -5.735e-03] + note: |- + Reaction index: Chemkin #775; RMG #763 + Library reaction: restart + Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(121); +- equation: C8H11O(55) <=> H_rad(19) + C8H10O(121) # Reaction 774 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.211, -1.714, -0.3363, 0.01281] + - [12.61, 1.662, 0.0575, -1.771e-03] + - [0.09137, 0.5662, -0.1108, -0.02307] + - [-0.3003, 0.3017, -0.03562, -0.01355] + - [-0.2856, 0.154, 0.02971, -0.0145] + - [-0.1582, 0.04062, 0.03814, -9.797e-03] + note: |- + Reaction index: Chemkin #776; RMG #764 + Library reaction: restart + Flux pairs: C8H11O(55), H_rad(19); C8H11O(55), C8H10O(121); +- equation: C8H11O(56) <=> H_rad(19) + C8H10O(121) # Reaction 775 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.215, -2.036, -0.5348, -0.04689] + - [11.53, 1.815, 0.1124, 5.07e-03] + - [-0.03299, 0.6473, -0.07281, -0.01804] + - [-0.2571, 0.3561, -4.793e-03, -9.763e-03] + - [-0.2236, 0.1465, 0.03592, -0.01106] + - [-0.1368, 0.01661, 0.03384, -7.793e-03] + note: |- + Reaction index: Chemkin #777; RMG #765 + Library reaction: restart + Flux pairs: C8H11O(56), H_rad(19); C8H11O(56), C8H10O(121); +- equation: C8H11O(76) <=> H_rad(19) + C8H10O(121) # Reaction 776 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.882, 0.6206, -0.06351, 3.211e-03] + - [12.61, 0.7653, 6.169e-03, -0.01705] + - [-0.72, 0.2453, 0.04223, 4.365e-03] + - [-0.258, 0.01248, 9.596e-03, 0.01457] + - [-0.08561, 5.124e-03, -0.02296, 9.34e-03] + - [-0.05012, 0.03857, -0.02344, 4.996e-05] + note: |- + Reaction index: Chemkin #778; RMG #766 + Library reaction: restart + Flux pairs: C8H11O(76), H_rad(19); C8H11O(76), C8H10O(121); +- equation: O2(16) + C8H11O(76) <=> hydroperoxyl(17) + C8H10O(121) # Reaction 777 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 1.887} + note: |- + Reaction index: Chemkin #779; RMG #767 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(121); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(77) <=> H_rad(19) + C8H10O(121) # Reaction 778 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.117, 0.4236, -0.2822, -0.06912] + - [3.89, 1.076, 0.118, -6.302e-03] + - [-0.3337, 0.2377, 0.06243, 0.02749] + - [-0.219, -0.04046, -0.02435, 0.01825] + - [-0.05795, 5.889e-03, -0.03232, -4.665e-03] + - [-0.02383, 0.05423, -1.224e-03, -0.01278] + note: |- + Reaction index: Chemkin #780; RMG #768 + Library reaction: restart + Flux pairs: C8H11O(77), H_rad(19); C8H11O(77), C8H10O(121); +- equation: C8H11O(103) <=> H_rad(19) + C8H10O(121) # Reaction 779 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.237, -0.9699, -0.2752, -0.01082] + - [10.9, 1.438, 4.01e-03, -5.868e-04] + - [-0.3955, 0.3837, -6.831e-03, -6.563e-03] + - [-0.2114, 0.09574, -0.02014, -2.886e-05] + - [-0.1741, 0.07417, -7.918e-03, -4.865e-03] + - [-0.1439, 0.0642, 8.386e-03, -6.724e-03] + note: |- + Reaction index: Chemkin #781; RMG #769 + Library reaction: restart + Flux pairs: C8H11O(103), H_rad(19); C8H11O(103), C8H10O(121); +- equation: 2BF_radical_2(6) + C8H11O(76) <=> C8H10O(121) + 2BF(1) # Reaction 780 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #782; RMG #770 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); 2BF_radical_2(6), C8H10O(121); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_1(4) + C8H11O(76) <=> C8H10O(121) + 2BF(1) # Reaction 781 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #783; RMG #771 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); 2BF_radical_1(4), C8H10O(121); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_3(8) + C8H11O(76) <=> C8H10O(121) + 2BF(1) # Reaction 782 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.765} + note: |- + Reaction index: Chemkin #784; RMG #772 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); 2BF_radical_3(8), C8H10O(121); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: 2BF_radical_0(2) + C8H11O(76) <=> C8H10O(121) + 2BF(1) # Reaction 783 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #785; RMG #773 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); 2BF_radical_0(2), C8H10O(121); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C8H11O(10) + C8H11O(76) <=> C8H10O(121) + 2BF(1) # Reaction 784 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #786; RMG #774 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); C8H11O(10), C8H10O(121); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(12) + C8H11O(76) <=> C8H10O(121) + 2BF(1) # Reaction 785 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #787; RMG #775 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); C8H11O(12), C8H10O(121); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C8H11O(14) + C8H11O(76) <=> C8H10O(121) + 2BF(1) # Reaction 786 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #788; RMG #776 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); C8H11O(14), C8H10O(121); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(122) # Reaction 787 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.16, -0.3629, -0.2516, 0.0136] + - [7.564, 1.348, 0.01419, -0.03269] + - [-0.1796, 0.362, 1.848e-03, 1.209e-03] + - [-0.2973, 0.1126, -0.01623, -0.01241] + - [-0.1699, 0.07616, 0.01337, -0.01556] + - [-0.07791, 0.0414, 0.02958, -5.447e-03] + note: |- + Reaction index: Chemkin #789; RMG #777 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(122); +- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(122) # Reaction 788 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.53, -0.2914, -0.5253, -8.052e-03] + - [13.63, 1.365, 0.1941, -0.05322] + - [0.1753, 0.3687, 0.04933, -5.081e-03] + - [-0.1332, 0.1821, 0.03057, -8.37e-03] + - [-0.1998, 0.08438, 0.04814, -1.297e-03] + - [-0.1345, 1.752e-03, 0.03142, 7.121e-03] + note: |- + Reaction index: Chemkin #790; RMG #778 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(122); +- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(122) # Reaction 789 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.286, -1.159, -0.2408, -0.02046] + - [12.74, 1.525, 0.04186, 0.04116] + - [0.15, 0.569, -0.1076, -0.02076] + - [-0.2773, 0.2996, -0.01621, -0.01195] + - [-0.2352, 0.1335, 0.03595, -0.01583] + - [-0.1171, 0.01937, 0.03808, -0.01052] + note: |- + Reaction index: Chemkin #791; RMG #779 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(122); +- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(122) # Reaction 790 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.58, -1.81, -0.3155, 7.478e-03] + - [15.27, 1.729, -0.04079, -0.01567] + - [0.1076, 0.5788, -0.04254, -9.005e-03] + - [-0.1707, 0.265, -7.565e-03, -0.02472] + - [-0.1543, 0.119, 0.03904, -0.01176] + - [-0.1091, 0.02831, 0.03695, 2.952e-03] + note: |- + Reaction index: Chemkin #792; RMG #780 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(122); +- equation: C8H11O(12) <=> H_rad(19) + C8H10O(122) # Reaction 791 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.2942, -1.106, -0.5955, -0.05287] + - [5.451, 1.983, 0.1983, -0.01715] + - [0.1001, 0.4453, 0.04281, -6.705e-03] + - [-0.08401, 0.1013, 0.0124, -0.011] + - [-0.1849, 0.06056, 0.03428, -7.452e-03] + - [-0.1401, 0.02886, 0.03453, 1.856e-04] + note: |- + Reaction index: Chemkin #793; RMG #781 + Library reaction: restart + Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(122); +- equation: C8H11O(14) <=> H_rad(19) + C8H10O(122) # Reaction 792 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.345, -1.143, -0.333, -0.03328] + - [9.604, 1.576, -0.2012, 0.02263] + - [0.1557, 0.5445, 0.1262, -0.05861] + - [-0.2392, 0.3616, 0.04453, -0.02751] + - [-0.2114, 0.09016, 0.03696, 0.0107] + - [-0.131, -9.1e-03, 0.03197, 3.826e-03] + note: |- + Reaction index: Chemkin #794; RMG #782 + Library reaction: restart + Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(122); +- equation: C3H6(33) + C5H5O(25) <=> H_rad(19) + C8H10O(122) # Reaction 793 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.99, -1.919, -0.4666, -0.01971] + - [12.61, 1.323, 0.24, -0.02356] + - [0.451, 0.2727, 0.03577, -6.094e-03] + - [0.04055, 0.147, 0.02967, -0.01306] + - [-0.06166, 0.05866, 0.04634, 3.913e-03] + - [-0.07285, -0.01796, 0.02323, 0.01125] + note: |- + Reaction index: Chemkin #795; RMG #783 + Library reaction: restart + Flux pairs: C5H5O(25), C8H10O(122); C3H6(33), H_rad(19); +- equation: C8H11O(10) <=> H_rad(19) + C8H10O(122) # Reaction 794 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.837, -0.6663, -0.453, -0.02373] + - [3.997, 1.797, 0.1555, -0.03035] + - [0.06115, 0.3603, 0.04442, 8.075e-03] + - [-0.09573, 0.09591, 1.189e-03, -0.01174] + - [-0.1011, 0.04889, 0.02332, -0.01063] + - [-0.09817, 0.02379, 0.03069, -1.946e-03] + note: |- + Reaction index: Chemkin #796; RMG #784 + Library reaction: restart + Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(122); +- equation: C8H11O(55) <=> H_rad(19) + C8H10O(122) # Reaction 795 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.19, -1.57, -0.3336, 0.01445] + - [13.44, 1.702, 0.04482, -5.187e-03] + - [0.2931, 0.5932, -0.1039, -0.02939] + - [-0.2539, 0.3178, -0.02, -0.0177] + - [-0.2728, 0.1443, 0.04096, -0.01401] + - [-0.1508, 0.02378, 0.04275, -7.072e-03] + note: |- + Reaction index: Chemkin #797; RMG #785 + Library reaction: restart + Flux pairs: C8H11O(55), H_rad(19); C8H11O(55), C8H10O(122); +- equation: C8H11O(56) <=> H_rad(19) + C8H10O(122) # Reaction 796 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.167, -1.882, -0.5275, -0.04543] + - [12.36, 1.851, 0.1016, 2.323e-03] + - [0.164, 0.6696, -0.06403, -0.0233] + - [-0.2136, 0.3666, 0.01057, -0.01315] + - [-0.2107, 0.1338, 0.04618, -0.01051] + - [-0.1284, -2.01e-04, 0.03758, -5.382e-03] + note: |- + Reaction index: Chemkin #798; RMG #786 + Library reaction: restart + Flux pairs: C8H11O(56), H_rad(19); C8H11O(56), C8H10O(122); +- equation: C8H11O(76) <=> H_rad(19) + C8H10O(122) # Reaction 797 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.795, 0.7775, -0.08372, -1.516e-04] + - [14.05, 0.7806, 0.04211, -0.02101] + - [-0.4578, 0.1957, 0.03486, 0.01736] + - [-0.1438, -8.04e-03, -0.01116, 0.01698] + - [-0.04161, 0.01779, -0.03146, 2.334e-03] + - [-0.03924, 0.04946, -0.01736, -7.39e-03] + note: |- + Reaction index: Chemkin #799; RMG #787 + Library reaction: restart + Flux pairs: C8H11O(76), H_rad(19); C8H11O(76), C8H10O(122); +- equation: O2(16) + C8H11O(76) <=> hydroperoxyl(17) + C8H10O(122) # Reaction 798 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 3.771} + note: |- + Reaction index: Chemkin #800; RMG #788 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(122); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: C8H11O(77) <=> H_rad(19) + C8H10O(122) # Reaction 799 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.581, 0.5673, -0.2848, -0.07534] + - [5.244, 1.018, 0.1435, 7.093e-04] + - [-0.09431, 0.1983, 0.04257, 0.03585] + - [-0.1143, -0.03519, -0.03306, 0.01001] + - [-0.02356, 0.01568, -0.0222, -0.01196] + - [-0.01675, 0.04798, 0.0109, -0.01277] + note: |- + Reaction index: Chemkin #801; RMG #789 + Library reaction: restart + Flux pairs: C8H11O(77), H_rad(19); C8H11O(77), C8H10O(122); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(122) # Reaction 800 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.5, -0.4928, -0.2278, -0.0461] + - [15.97, 0.3877, 0.1488, 4.098e-03] + - [-0.05443, 0.09189, 0.05802, 0.02182] + - [-0.05048, 8.021e-03, 0.01249, 0.0108] + - [-0.0203, -0.01055, -2.845e-03, 2.237e-03] + - [-5.505e-03, -8.804e-03, -4.705e-03, -1.047e-03] + note: |- + Reaction index: Chemkin #802; RMG #790 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(122); C6H6O(65), C8H10O(122); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(122) # Reaction 801 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.307, 1.006, -0.1733, -0.1487] + - [14.02, 0.01027, 0.2521, 0.05687] + - [0.2191, 7.629e-03, -0.02046, 0.05263] + - [-0.09575, 0.1194, -0.03766, 0.02842] + - [-0.1479, 0.08587, -0.01096, 9.793e-03] + - [-0.07384, 0.0309, -3.95e-03, 1.368e-03] + note: |- + Reaction index: Chemkin #803; RMG #791 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(122); C6H6O(65), C8H10O(122); +- equation: C8H11O(103) <=> H_rad(19) + C8H10O(122) # Reaction 802 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.87, -0.713, -0.2875, -3.861e-03] + - [12.11, 1.392, 0.02619, -0.01271] + - [-0.1824, 0.3694, -7.045e-03, -1.972e-03] + - [-0.1218, 0.1078, -0.0237, -3.927e-03] + - [-0.1482, 0.08512, -1.88e-03, -0.01012] + - [-0.1406, 0.06191, 0.01748, -8.119e-03] + note: |- + Reaction index: Chemkin #804; RMG #792 + Library reaction: restart + Flux pairs: C8H11O(103), H_rad(19); C8H11O(103), C8H10O(122); +- equation: C8H10O(122) <=> C8H10O(121) # Reaction 803 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.904, 0.7169, -0.1588, 2.923e-03] + - [2.987, 0.8617, -0.09198, -0.04161] + - [-0.2341, 0.244, 0.05546, -0.02374] + - [-0.08678, 0.03429, 0.04738, 4.347e-03] + - [-0.05634, 0.02156, 0.01515, 7.998e-03] + - [-0.03733, 0.01695, 3.986e-03, 4.504e-03] + note: |- + Reaction index: Chemkin #805; RMG #793 + Library reaction: restart + Flux pairs: C8H10O(122), C8H10O(121); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(121) # Reaction 804 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.972, -0.5176, -0.3629, -0.11] + - [14.0, 0.5195, 0.1152, 0.04051] + - [0.02084, 0.1677, -0.01827, 0.01915] + - [-0.06727, 0.1403, -7.031e-03, 0.01141] + - [-0.06843, 0.1006, 4.157e-04, 7.057e-03] + - [-0.04971, 0.05403, -3.029e-03, 6.58e-04] + note: |- + Reaction index: Chemkin #806; RMG #794 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(121); C6H6O(65), C8H10O(121); +- equation: CH3(29) + C5H5O(25) <=> C6H8O(123) # Reaction 805 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.47, 0.7654, -0.2076, 0.02023] + - [-0.319, 0.6883, -0.03941, -0.05919] + - [-0.06357, 0.2063, 0.04418, -0.02254] + - [-0.1824, 0.02281, 0.02994, 3.982e-03] + - [-0.1732, -0.01198, 8.422e-03, 7.25e-03] + - [-0.08827, -5.841e-03, 4.857e-04, 2.947e-03] + note: |- + Reaction index: Chemkin #807; RMG #795 + Library reaction: restart + Flux pairs: CH3(29), C6H8O(123); C5H5O(25), C6H8O(123); +- equation: C6H8O(104) <=> C6H8O(123) # Reaction 806 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.814, 3.073, 0.01965, -0.03069] + - [-0.06968, -0.2403, -0.2018, 0.04407] + - [0.2649, 0.5464, -0.1222, -0.0523] + - [-0.2312, 0.2701, 0.09614, -0.02273] + - [-0.2795, -0.05485, 0.04436, 0.02441] + - [-0.1204, -0.06943, -0.02286, 1.781e-03] + note: |- + Reaction index: Chemkin #808; RMG #796 + Library reaction: restart + Flux pairs: C6H8O(104), C6H8O(123); +- equation: 2BF_radical_2(6) + C8H11O(76) <=> C8H10O(122) + 2BF(1) # Reaction 807 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #809; RMG #797 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); 2BF_radical_2(6), C8H10O(122); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(76) <=> C8H10O(122) + 2BF(1) # Reaction 808 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #810; RMG #798 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); 2BF_radical_1(4), C8H10O(122); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H11O(76) <=> C8H10O(122) + 2BF(1) # Reaction 809 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #811; RMG #799 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); 2BF_radical_3(8), C8H10O(122); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + C8H11O(76) <=> C8H10O(122) + 2BF(1) # Reaction 810 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #812; RMG #800 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); 2BF_radical_0(2), C8H10O(122); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + C8H11O(76) <=> C8H10O(122) + 2BF(1) # Reaction 811 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #813; RMG #801 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); C8H11O(10), C8H10O(122); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + C8H11O(76) <=> C8H10O(122) + 2BF(1) # Reaction 812 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #814; RMG #802 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); C8H11O(12), C8H10O(122); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + C8H11O(76) <=> C8H10O(122) + 2BF(1) # Reaction 813 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #815; RMG #803 + Library reaction: restart + Flux pairs: C8H11O(76), 2BF(1); C8H11O(14), C8H10O(122); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: H2O2(124) (+M) <=> OH_rad(18) + OH_rad(18) (+M) # Reaction 814 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 48.75} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 48.75} + Troe: {A: 0.42, T3: 1.0e+30, T1: 1.0e+30} + efficiencies: {N2: 1.5, H2O(75): 7.5, CO2(114): 1.6, H2O2(124): 7.7, CO(67): 2.8, + H2(54): 3.7, O2(16): 1.2} + note: |- + Reaction index: Chemkin #816; RMG #804 + Library reaction: primaryH2O2 + Flux pairs: H2O2(124), OH_rad(18); H2O2(124), OH_rad(18); +- equation: H_rad(19) + H2O2(124) <=> hydroperoxyl(17) + H2(54) # Reaction 815 + rate-constant: {A: 5.02e+06, b: 2.07, Ea: 4.3} + note: |- + Reaction index: Chemkin #817; RMG #805 + Library reaction: primaryH2O2 + Flux pairs: H2O2(124), hydroperoxyl(17); H_rad(19), H2(54); +- equation: H_rad(19) + H2O2(124) <=> OH_rad(18) + H2O(75) # Reaction 816 + rate-constant: {A: 2.03e+07, b: 2.02, Ea: 2.62} + note: |- + Reaction index: Chemkin #818; RMG #806 + Library reaction: primaryH2O2 + Flux pairs: H2O2(124), H2O(75); H_rad(19), OH_rad(18); +- equation: O(73) + H2O2(124) <=> OH_rad(18) + hydroperoxyl(17) # Reaction 817 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #819; RMG #807 + Library reaction: primaryH2O2 + Flux pairs: H2O2(124), hydroperoxyl(17); O(73), OH_rad(18); +- equation: OH_rad(18) + H2O2(124) <=> hydroperoxyl(17) + H2O(75) # Reaction 818 + duplicate: true + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 0.318} + note: |- + Reaction index: Chemkin #820; RMG #808 + Library reaction: primaryH2O2 +- equation: OH_rad(18) + H2O2(124) <=> hydroperoxyl(17) + H2O(75) # Reaction 819 + duplicate: true + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7.269} + note: |- + Reaction index: Chemkin #821; RMG #808 + Library reaction: primaryH2O2 +- equation: hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(124) # Reaction 820 + duplicate: true + rate-constant: {A: 1.03e+14, b: 0.0, Ea: 11.04} + note: |- + Reaction index: Chemkin #822; RMG #809 + Library reaction: primaryH2O2 +- equation: hydroperoxyl(17) + hydroperoxyl(17) <=> O2(16) + H2O2(124) # Reaction 821 + duplicate: true + rate-constant: {A: 1.94e+11, b: 0.0, Ea: -1.409} + note: |- + Reaction index: Chemkin #823; RMG #809 + Library reaction: primaryH2O2 +- equation: H_rad(19) + hydroperoxyl(17) + M <=> H2O2(124) + M # Reaction 822 + type: three-body + rate-constant: {A: 6.0e+14, b: 1.25, Ea: -0.27} + note: |- + Reaction index: Chemkin #824; RMG #810 + Library reaction: primaryH2O2 + Flux pairs: H_rad(19), H2O2(124); hydroperoxyl(17), H2O2(124); +- equation: O(73) + H2O2(124) <=> O2(16) + H2O(75) # Reaction 823 + rate-constant: {A: 8.43e+11, b: 0.0, Ea: 3.97} + note: |- + Reaction index: Chemkin #825; RMG #811 + Library reaction: primaryH2O2 + Flux pairs: H2O2(124), O2(16); O(73), H2O(75); +- equation: hydroperoxyl(17) + CH4(72) <=> H2O2(124) + CH3(29) # Reaction 824 + rate-constant: {A: 16.95, b: 3.74, Ea: 21.01} + note: |- + Reaction index: Chemkin #826; RMG #812 + Library reaction: CurranPentane + Flux pairs: CH4(72), CH3(29); hydroperoxyl(17), H2O2(124); +- equation: hydroperoxyl(17) + CH2O(97) <=> H_rad(19) + H2O2(124) + CO(67) # Reaction 825 + rate-constant: {A: 2.5e+14, b: 0.027, Ea: 30.12} + note: |- + Reaction index: Chemkin #827; RMG #813 + Library reaction: NOx2018 + Flux pairs: CH2O(97), CO(67); hydroperoxyl(17), H_rad(19); hydroperoxyl(17), H2O2(124); +- equation: hydroperoxyl(17) + CH3CHO(119) <=> H2O2(124) + CH2CHO(115) # Reaction 826 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 23.248} + note: |- + Reaction index: Chemkin #828; RMG #814 + Library reaction: NOx2018 + Flux pairs: CH3CHO(119), CH2CHO(115); hydroperoxyl(17), H2O2(124); +- equation: H2O2(124) + C2H3(92) <=> hydroperoxyl(17) + C2H4(30) # Reaction 827 + rate-constant: {A: 1.21e+10, b: 0.0, Ea: -0.596} + note: |- + Reaction index: Chemkin #829; RMG #815 + Library reaction: JetSurF2.0 + Flux pairs: C2H3(92), C2H4(30); H2O2(124), hydroperoxyl(17); +- equation: hydroperoxyl(17) + C2H5(35) <=> H2O2(124) + C2H4(30) # Reaction 828 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #830; RMG #816 + Library reaction: JetSurF2.0 + Flux pairs: C2H5(35), C2H4(30); hydroperoxyl(17), H2O2(124); +- equation: H2O2(124) + 2BF_radical_2(6) <=> hydroperoxyl(17) + 2BF(1) # Reaction 829 + rate-constant: {A: 2.1011e-03, b: 4.133, Ea: 0.542} + note: |- + Reaction index: Chemkin #831; RMG #817 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_2(6), 2BF(1); H2O2(124), hydroperoxyl(17); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(124) + 2BF_radical_1(4) <=> hydroperoxyl(17) + 2BF(1) # Reaction 830 + rate-constant: {A: 2.1011e-03, b: 4.133, Ea: 0.542} + note: |- + Reaction index: Chemkin #832; RMG #818 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_1(4), 2BF(1); H2O2(124), hydroperoxyl(17); + Estimated using an average for rate rule [H2O2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + 2BF(1) <=> H2O2(124) + 2BF_radical_3(8) # Reaction 831 + rate-constant: {A: 2.74382e-03, b: 4.452, Ea: 7.588} + note: |- + Reaction index: Chemkin #833; RMG #819 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); hydroperoxyl(17), H2O2(124); + Estimated using an average for rate rule [C/H2/CdCs;O_rad/NonDeO] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(124) + 2BF_radical_0(2) <=> hydroperoxyl(17) + 2BF(1) # Reaction 832 + rate-constant: {A: 1.7739, b: 3.328, Ea: 1.143} + note: |- + Reaction index: Chemkin #834; RMG #820 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_0(2), 2BF(1); H2O2(124), hydroperoxyl(17); + Estimated using an average for rate rule [H2O2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(124) + C8H11O(10) <=> hydroperoxyl(17) + 2BF(1) # Reaction 833 + rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #835; RMG #821 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); H2O2(124), hydroperoxyl(17); + Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(124) + C8H11O(12) <=> hydroperoxyl(17) + 2BF(1) # Reaction 834 + rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #836; RMG #822 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); H2O2(124), hydroperoxyl(17); + Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/Cd] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: H2O2(124) + C8H11O(14) <=> hydroperoxyl(17) + 2BF(1) # Reaction 835 + rate-constant: {A: 0.875, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #837; RMG #823 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); H2O2(124), hydroperoxyl(17); + Estimated using template [H2O2;Cd_sec_rad] for rate rule [H2O2;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + PB8(20) <=> H2O2(124) + 2BF(1) # Reaction 836 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #838; RMG #824 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +- equation: hydroperoxyl(17) + PB9(21) <=> H2O2(124) + 2BF(1) # Reaction 837 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #839; RMG #825 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + PB10(22) <=> H2O2(124) + 2BF(1) # Reaction 838 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #840; RMG #826 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + C5H5O(25) <=> C6H8O(125) # Reaction 839 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.67, 0.8767, -0.2533, 0.02011] + - [-1.225, 0.5646, 4.884e-03, -0.06445] + - [-0.4627, 0.1597, 0.03977, -0.01539] + - [-0.146, 0.01683, 0.01999, 4.241e-03] + - [-0.02374, -0.01284, 5.494e-03, 5.337e-03] + - [4.403e-03, -6.747e-03, 4.434e-04, 2.313e-03] + note: |- + Reaction index: Chemkin #841; RMG #827 + Library reaction: restart + Flux pairs: CH3(29), C6H8O(125); C5H5O(25), C6H8O(125); +- equation: C6H8O(104) <=> C6H8O(125) # Reaction 840 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.641, 2.284, -0.06424, -1.218e-03] + - [-0.9174, 0.5001, -0.09903, -3.277e-03] + - [-0.4742, 0.3185, -0.05032, -0.01017] + - [-0.2433, 0.1459, -4.513e-03, -9.652e-03] + - [-0.09681, 0.03544, 0.01227, -5.217e-03] + - [-0.02385, -4.392e-03, 0.0101, -4.028e-04] + note: |- + Reaction index: Chemkin #842; RMG #828 + Library reaction: restart + Flux pairs: C6H8O(104), C6H8O(125); +- equation: CH3(29) + C5H5O(25) <=> C6H8O(125) # Reaction 841 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.82, 0.6812, -0.204, 0.02641] + - [-1.23, 0.6125, -0.05505, -0.05078] + - [-0.4902, 0.204, 0.02863, -0.02457] + - [-0.1636, 0.03579, 0.0249, -8.169e-04] + - [-0.03197, -5.499e-03, 8.651e-03, 4.864e-03] + - [1.874e-03, -4.174e-03, 8.333e-04, 2.638e-03] + note: |- + Reaction index: Chemkin #843; RMG #829 + Library reaction: restart + Flux pairs: CH3(29), C6H8O(125); C5H5O(25), C6H8O(125); +- equation: C6H8O(123) <=> C6H8O(125) # Reaction 842 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.982, 2.071, -0.06657, -0.01185] + - [1.535, 0.337, -9.837e-03, 0.01347] + - [-0.5098, 0.1788, -0.04842, -4.885e-03] + - [-0.1837, 0.1282, -0.02179, -4.726e-03] + - [-0.1363, 0.06833, -6.168e-03, -3.735e-03] + - [-0.07915, 0.02609, 1.041e-03, -2.378e-03] + note: |- + Reaction index: Chemkin #844; RMG #830 + Library reaction: restart + Flux pairs: C6H8O(123), C6H8O(125); +- equation: C2H3(92) + 2BF_radical_1(4) <=> C2H4(30) + C8H10O(94) # Reaction 843 + rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #845; RMG #831 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(94); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3(92) + 2BF_radical_2(6) <=> C2H4(30) + C8H10O(94) # Reaction 844 + rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #846; RMG #832 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(94); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3(92) + C8H13O2(105) <=> C2H4(30) + C8H12O2(106) # Reaction 845 + rate-constant: {A: 8.43e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #847; RMG #833 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C +- equation: CH2CHO(115) + C2H5(35) <=> C2H4(30) + CH3CHO(119) # Reaction 846 + rate-constant: {A: 6.87e+13, b: -0.35, Ea: 0.0} + note: |- + Reaction index: Chemkin #848; RMG #834 + Library reaction: restart + Flux pairs: CH2CHO(115), CH3CHO(119); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 +- equation: C2H3(92) + C8H11O(76) <=> C2H4(30) + C8H10O(121) # Reaction 847 + rate-constant: {A: 8.43e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #849; RMG #835 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(121); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_N-Sp-7C-4C +- equation: CH2CHO(115) + NC3H7(24) <=> CH3CHO(119) + C3H6(33) # Reaction 848 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #850; RMG #836 + Library reaction: restart + Flux pairs: NC3H7(24), C3H6(33); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + IC3H7(43) <=> CH3CHO(119) + C3H6(33) # Reaction 849 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #851; RMG #837 + Library reaction: restart + Flux pairs: IC3H7(43), C3H6(33); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: hydroperoxyl(17) + NC3H7(24) <=> H2O2(124) + C3H6(33) # Reaction 850 + rate-constant: {A: 2.05952e+14, b: -1.084, Ea: 0.0} + note: |- + Reaction index: Chemkin #852; RMG #838 + Library reaction: restart + Flux pairs: NC3H7(24), C3H6(33); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + IC3H7(43) <=> H2O2(124) + C3H6(33) # Reaction 851 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 5.253} + note: |- + Reaction index: Chemkin #853; RMG #839 + Library reaction: restart + Flux pairs: IC3H7(43), C3H6(33); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: H_rad(19) + C6H7O(36) <=> H2(54) + C6H6O(65) # Reaction 852 + rate-constant: {A: 1.19169e+10, b: 0.568, Ea: 0.0} + note: |- + Reaction index: Chemkin #854; RMG #840 + Library reaction: restart + Flux pairs: C6H7O(36), C6H6O(65); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + C6H7O(39) <=> H2(54) + C6H6O(65) # Reaction 853 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 4.572} + note: |- + Reaction index: Chemkin #855; RMG #841 + Library reaction: restart + Flux pairs: C6H7O(39), C6H6O(65); H_rad(19), H2(54); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: H_rad(19) + 2BF_radical_3(8) <=> H2(54) + C8H10O(84) # Reaction 854 + rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #856; RMG #842 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + 2BF_radical_2(6) <=> H2(54) + C8H10O(84) # Reaction 855 + rate-constant: {A: 1.19169e+10, b: 0.568, Ea: 0.0} + note: |- + Reaction index: Chemkin #857; RMG #843 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + 2BF_radical_1(4) <=> H2(54) + C8H10O(94) # Reaction 856 + rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #858; RMG #844 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(94); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + 2BF_radical_2(6) <=> H2(54) + C8H10O(94) # Reaction 857 + rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #859; RMG #845 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(94); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + C8H13O2(105) <=> H2(54) + C8H12O2(106) # Reaction 858 + rate-constant: {A: 9.04e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #860; RMG #846 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +- equation: H_rad(19) + C8H11O(76) <=> H2(54) + C8H10O(121) # Reaction 859 + rate-constant: {A: 9.04e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #861; RMG #847 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(121); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_N-4CHNS->C_4HS->H +- equation: hydroperoxyl(17) + C7H9O(40) <=> H2O2(124) + C7H8O(58) # Reaction 860 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #862; RMG #848 + Library reaction: restart + Flux pairs: C7H9O(40), C7H8O(58); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + C6H7O(36) <=> H2O(75) + C6H6O(65) # Reaction 861 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #863; RMG #849 + Library reaction: restart + Flux pairs: C6H7O(36), C6H6O(65); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + C6H7O(39) <=> H2O(75) + C6H6O(65) # Reaction 862 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 2.315} + note: |- + Reaction index: Chemkin #864; RMG #850 + Library reaction: restart + Flux pairs: C6H7O(39), C6H6O(65); OH_rad(18), H2O(75); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: CH2CHO(115) + C6H7O(36) <=> CH3CHO(119) + C6H6O(65) # Reaction 863 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #865; RMG #851 + Library reaction: restart + Flux pairs: C6H7O(36), C6H6O(65); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + C6H7O(39) <=> CH3CHO(119) + C6H6O(65) # Reaction 864 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #866; RMG #852 + Library reaction: restart + Flux pairs: C6H7O(39), C6H6O(65); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: hydroperoxyl(17) + C6H7O(36) <=> H2O2(124) + C6H6O(65) # Reaction 865 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #867; RMG #853 + Library reaction: restart + Flux pairs: C6H7O(36), C6H6O(65); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C6H7O(39) <=> H2O2(124) + C6H6O(65) # Reaction 866 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 8.361} + note: |- + Reaction index: Chemkin #868; RMG #854 + Library reaction: restart + Flux pairs: C6H7O(39), C6H6O(65); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: CH3(29) + 2BF_radical_3(8) <=> CH4(72) + C8H10O(84) # Reaction 867 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #869; RMG #855 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + 2BF_radical_2(6) <=> CH4(72) + C8H10O(84) # Reaction 868 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #870; RMG #856 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + 2BF_radical_3(8) <=> H2O(75) + C8H10O(84) # Reaction 869 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #871; RMG #857 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + 2BF_radical_2(6) <=> H2O(75) + C8H10O(84) # Reaction 870 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #872; RMG #858 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + 2BF_radical_1(4) <=> H2O(75) + C8H10O(94) # Reaction 871 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #873; RMG #859 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(94); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + 2BF_radical_2(6) <=> H2O(75) + C8H10O(94) # Reaction 872 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #874; RMG #860 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(94); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + C8H13O2(105) <=> H2O(75) + C8H12O2(106) # Reaction 873 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #875; RMG #861 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R +- equation: OH_rad(18) + C8H11O(76) <=> H2O(75) + C8H10O(121) # Reaction 874 + rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #876; RMG #862 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(121); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +- equation: CH2CHO(115) + 2BF_radical_3(8) <=> CH3CHO(119) + C8H10O(84) # Reaction 875 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.151} + note: |- + Reaction index: Chemkin #877; RMG #863 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + 2BF_radical_2(6) <=> CH3CHO(119) + C8H10O(84) # Reaction 876 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #878; RMG #864 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_3(8) <=> H2O2(124) + C8H10O(84) # Reaction 877 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #879; RMG #865 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(124) + C8H10O(84) # Reaction 878 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #880; RMG #866 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + 2BF_radical_1(4) <=> CH3CHO(119) + C8H10O(94) # Reaction 879 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #881; RMG #867 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(94); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + 2BF_radical_2(6) <=> CH3CHO(119) + C8H10O(94) # Reaction 880 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #882; RMG #868 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(94); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(124) + C8H10O(94) # Reaction 881 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #883; RMG #869 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(94); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_2(6) <=> H2O2(124) + C8H10O(94) # Reaction 882 + rate-constant: {A: 2.05952e+14, b: -1.084, Ea: 0.0} + note: |- + Reaction index: Chemkin #884; RMG #870 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(94); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + C8H13O2(105) <=> CH3CHO(119) + C8H12O2(106) # Reaction 883 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.109} + note: |- + Reaction index: Chemkin #885; RMG #871 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: hydroperoxyl(17) + C8H13O2(105) <=> H2O2(124) + C8H12O2(106) # Reaction 884 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #886; RMG #872 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R +- equation: CH2CHO(115) + C8H11O(76) <=> CH3CHO(119) + C8H10O(121) # Reaction 885 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #887; RMG #873 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(121); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: hydroperoxyl(17) + C8H11O(76) <=> H2O2(124) + C8H10O(121) # Reaction 886 + rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #888; RMG #874 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(121); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R +- equation: O2(16) + C6H8O(125) <=> O2(16) + C6H8O(104) # Reaction 887 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.92, -2.587e-06, -1.805e-06, -1.019e-06] + - [31.2, 1.723e-06, 1.202e-06, 6.786e-07] + - [-0.02049, -4.62e-08, -3.224e-08, -1.82e-08] + - [-0.01264, 6.465e-09, 4.511e-09, 2.547e-09] + - [4.049e-04, 5.291e-09, 3.692e-09, 2.084e-09] + - [8.732e-04, 9.594e-10, 6.694e-10, 3.779e-10] + note: |- + Reaction index: Chemkin #889; RMG #875 + Library reaction: restart + Flux pairs: C6H8O(125), C6H8O(104); O2(16), O2(16); +- equation: O2(16) + C6H8O(125) <=> O2(16) + C6H8O(123) # Reaction 888 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-39.28, -2.586e-06, -1.804e-06, -1.019e-06] + - [35.65, 1.721e-06, 1.201e-06, 6.779e-07] + - [0.381, -4.613e-08, -3.219e-08, -1.817e-08] + - [0.063, 6.607e-09, 4.61e-09, 2.602e-09] + - [0.01103, 5.303e-09, 3.7e-09, 2.089e-09] + - [2.495e-03, 9.518e-10, 6.641e-10, 3.749e-10] + note: |- + Reaction index: Chemkin #890; RMG #876 + Library reaction: restart + Flux pairs: C6H8O(125), C6H8O(123); O2(16), O2(16); +- equation: CH3(29) + C5H5O(25) <=> C6H8O(126) # Reaction 889 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.26, 0.9624, -0.2496, 0.01182] + - [-0.2035, 0.6293, 0.02575, -0.06935] + - [-0.01722, 0.1521, 0.05181, -0.01026] + - [-0.1772, -7.234e-05, 0.02137, 8.962e-03] + - [-0.1676, -0.01934, 3.606e-03, 6.939e-03] + - [-0.08178, -7.005e-03, -6.366e-04, 2.41e-03] + note: |- + Reaction index: Chemkin #891; RMG #877 + Library reaction: restart + Flux pairs: CH3(29), C6H8O(126); C5H5O(25), C6H8O(126); +- equation: C6H8O(104) <=> C6H8O(126) # Reaction 890 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.702, 3.071, 0.02563, -0.02888] + - [0.08602, -0.2376, -0.2147, 0.0419] + - [0.2765, 0.5605, -0.1146, -0.05401] + - [-0.257, 0.2612, 0.09906, -0.02007] + - [-0.2847, -0.06047, 0.04028, 0.02445] + - [-0.1138, -0.06696, -0.02355, -1.695e-04] + note: |- + Reaction index: Chemkin #892; RMG #878 + Library reaction: restart + Flux pairs: C6H8O(104), C6H8O(126); +- equation: CH3(29) + C5H5O(25) <=> C6H8O(126) # Reaction 891 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.41, 0.7676, -0.2077, 0.02007] + - [-0.2132, 0.6897, -0.03895, -0.05937] + - [-0.0543, 0.2058, 0.04459, -0.02242] + - [-0.201, 0.02226, 0.03001, 4.134e-03] + - [-0.1778, -0.01212, 8.369e-03, 7.299e-03] + - [-0.08402, -5.825e-03, 4.657e-04, 2.937e-03] + note: |- + Reaction index: Chemkin #893; RMG #879 + Library reaction: restart + Flux pairs: CH3(29), C6H8O(126); C5H5O(25), C6H8O(126); +- equation: C6H8O(126) <=> C6H8O(123) # Reaction 892 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.891, 3.31, -0.1683, -0.06151] + - [1.255, -0.3634, 0.0626, 0.03379] + - [-0.07127, -0.1275, -0.05898, 0.02148] + - [-0.01652, 0.1832, -0.04927, 5.205e-03] + - [-0.1443, 0.2289, -0.0129, -0.01516] + - [-0.126, 0.1135, 0.01811, -0.02026] + note: |- + Reaction index: Chemkin #894; RMG #880 + Library reaction: restart + Flux pairs: C6H8O(126), C6H8O(123); +- equation: C6H8O(126) <=> C6H8O(125) # Reaction 893 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.172, 2.086, -0.06195, -0.01042] + - [1.282, 0.3293, -0.01839, 0.01178] + - [-0.472, 0.1856, -0.04783, -4.804e-03] + - [-0.1999, 0.1296, -0.02147, -4.689e-03] + - [-0.143, 0.06769, -5.759e-03, -3.818e-03] + - [-0.07549, 0.02529, 1.5e-03, -2.408e-03] + note: |- + Reaction index: Chemkin #895; RMG #881 + Library reaction: restart + Flux pairs: C6H8O(126), C6H8O(125); +- equation: O2(16) + C6H8O(125) <=> O2(16) + C6H8O(126) # Reaction 894 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-39.07, -2.586e-06, -1.804e-06, -1.019e-06] + - [34.82, 1.721e-06, 1.201e-06, 6.781e-07] + - [0.4473, -4.621e-08, -3.224e-08, -1.82e-08] + - [0.07398, 6.574e-09, 4.587e-09, 2.589e-09] + - [0.016, 5.308e-09, 3.704e-09, 2.091e-09] + - [4.375e-03, 9.537e-10, 6.655e-10, 3.757e-10] + note: |- + Reaction index: Chemkin #896; RMG #882 + Library reaction: restart + Flux pairs: C6H8O(125), C6H8O(126); O2(16), O2(16); +- equation: O2(16) + C6H8O(125) <=> CH3(29) + C5H5O3(28) # Reaction 895 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.99, -1.04e-06, -7.254e-07, -4.095e-07] + - [18.4, -1.292e-07, -9.014e-08, -5.089e-08] + - [0.1243, -1.802e-07, -1.257e-07, -7.099e-08] + - [0.0307, -9.801e-08, -6.839e-08, -3.861e-08] + - [0.018, -6.658e-08, -4.646e-08, -2.623e-08] + - [7.524e-03, -3.891e-08, -2.715e-08, -1.533e-08] + note: |- + Reaction index: Chemkin #897; RMG #883 + Library reaction: restart + Flux pairs: C6H8O(125), C5H5O3(28); O2(16), CH3(29); +- equation: O2(16) + 2BF_radical_0(2) <=> hydroperoxyl(17) + C8H10O(127) # Reaction 896 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 0.308} + note: |- + Reaction index: Chemkin #898; RMG #884 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + 2BF_radical_1(4) <=> hydroperoxyl(17) + C8H10O(127) # Reaction 897 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 18.106} + note: |- + Reaction index: Chemkin #899; RMG #885 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(127) # Reaction 898 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.413, 0.6318, -0.2004, 0.04071] + - [11.39, 0.5046, -0.01058, -0.04483] + - [-0.3221, 0.3814, -3.073e-03, -0.02673] + - [-0.2361, 0.1981, 0.02437, -0.01475] + - [-0.1204, 0.05926, 0.03527, -4.365e-03] + - [-0.05055, -1.202e-03, 0.02539, 2.924e-03] + note: |- + Reaction index: Chemkin #900; RMG #886 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(127); +- equation: 2BF_radical_1(4) <=> H_rad(19) + C8H10O(127) # Reaction 899 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.221, 1.201, -0.2627, -8.13e-03] + - [11.55, 0.5607, 0.1018, -0.04986] + - [-0.2087, 0.09039, 0.07147, 0.0165] + - [-0.1623, 0.0533, 0.02669, 9.907e-03] + - [-0.1166, 0.03953, 0.01502, 2.624e-03] + - [-0.05397, 4.724e-03, 6.695e-03, 3.603e-03] + note: |- + Reaction index: Chemkin #901; RMG #887 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), H_rad(19); 2BF_radical_1(4), C8H10O(127); +- equation: 2BF_radical_2(6) <=> H_rad(19) + C8H10O(127) # Reaction 900 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.616, -0.4321, -0.1274, 0.03167] + - [14.53, 1.078, -0.08859, -4.348e-04] + - [0.1054, 0.6166, -0.07714, -0.0419] + - [-0.2902, 0.2945, 0.01984, -0.01964] + - [-0.2104, 0.08955, 0.05922, -9.8e-03] + - [-0.08915, -0.01281, 0.04058, -7.68e-04] + note: |- + Reaction index: Chemkin #902; RMG #888 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), H_rad(19); 2BF_radical_2(6), C8H10O(127); +- equation: 2BF_radical_3(8) <=> H_rad(19) + C8H10O(127) # Reaction 901 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.76, -0.9246, -0.2852, 0.04282] + - [17.87, 1.197, -0.119, -0.04651] + - [-0.05736, 0.6845, -1.029e-03, -0.03733] + - [-0.1571, 0.2743, 0.05531, -0.01957] + - [-0.1398, 0.04812, 0.05347, -1.121e-03] + - [-0.09474, -0.01228, 0.02362, 7.348e-03] + note: |- + Reaction index: Chemkin #903; RMG #889 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), H_rad(19); 2BF_radical_3(8), C8H10O(127); +- equation: C8H11O(12) <=> H_rad(19) + C8H10O(127) # Reaction 902 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.74, -0.2189, -0.56, -0.03297] + - [7.307, 1.326, 0.2005, -0.0413] + - [0.2993, 0.3665, 0.07255, -5.546e-03] + - [-0.106, 0.1503, 0.02723, -8.218e-03] + - [-0.2112, 0.0519, 0.03658, -1.113e-03] + - [-0.1334, 1.395e-03, 0.02899, 6.747e-03] + note: |- + Reaction index: Chemkin #904; RMG #890 + Library reaction: restart + Flux pairs: C8H11O(12), H_rad(19); C8H11O(12), C8H10O(127); +- equation: C8H11O(14) <=> H_rad(19) + C8H10O(127) # Reaction 903 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.281, -0.1547, -0.3466, -0.01713] + - [8.558, 0.9296, -0.02399, -8.531e-03] + - [0.4963, 0.3545, -0.01392, -0.02834] + - [-0.08721, 0.3205, 0.04734, -0.04217] + - [-0.1793, 0.1867, 0.07523, -5.474e-03] + - [-0.1273, 0.01549, 0.0488, 0.01921] + note: |- + Reaction index: Chemkin #905; RMG #891 + Library reaction: restart + Flux pairs: C8H11O(14), H_rad(19); C8H11O(14), C8H10O(127); +- equation: hydroperoxyl(17) + C8H10O(127) <=> 2BF_peroxyl_1(5) # Reaction 904 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.537, 0.2915, -0.07409, -1.342e-04] + - [1.99, 0.5166, -0.1234, -4.179e-03] + - [0.04136, 0.3571, -0.06661, -0.01156] + - [-0.07608, 0.1886, -0.01364, -0.01475] + - [-0.04857, 0.07373, 0.01306, -0.01132] + - [-0.02349, 0.02162, 0.01592, -5.185e-03] + note: |- + Reaction index: Chemkin #906; RMG #892 + Library reaction: restart + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_1(5); C8H10O(127), 2BF_peroxyl_1(5); +- equation: hydroperoxyl(17) + C8H10O(127) <=> 2BF_peroxyl_0(3) # Reaction 905 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.447, 0.2452, -0.07378, 3.023e-03] + - [3.46, 0.4394, -0.1264, 1.879e-03] + - [0.03718, 0.3144, -0.07643, -6.787e-03] + - [-0.04959, 0.1773, -0.02634, -0.01262] + - [-0.03478, 0.07735, 3.425e-03, -0.01204] + - [-0.01766, 0.02673, 0.01154, -7.348e-03] + note: |- + Reaction index: Chemkin #907; RMG #893 + Library reaction: restart + Flux pairs: hydroperoxyl(17), 2BF_peroxyl_0(3); C8H10O(127), 2BF_peroxyl_0(3); +- equation: C3H6(33) + C5H5O(25) <=> H_rad(19) + C8H10O(127) # Reaction 906 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.827, -0.538, -0.2146, -0.02801] + - [10.57, 0.527, 0.1632, -0.01408] + - [0.1801, -6.154e-03, 0.04049, 0.03164] + - [0.06204, 6.484e-04, 1.154e-03, 5.729e-03] + - [0.02655, 0.01622, 5.26e-03, -2.695e-04] + - [-1.131e-03, -2.402e-03, 9.256e-04, 1.311e-03] + note: |- + Reaction index: Chemkin #908; RMG #894 + Library reaction: restart + Flux pairs: C5H5O(25), C8H10O(127); C3H6(33), H_rad(19); +- equation: C8H11O(10) <=> H_rad(19) + C8H10O(127) # Reaction 907 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.653, 0.3331, -0.3845, -0.01489] + - [6.728, 0.8653, 0.1126, -0.02467] + - [-1.394e-03, 0.4381, 0.06404, -0.01485] + - [-0.09679, 0.15, 0.03174, -7.07e-03] + - [-0.1057, 0.01947, 0.02767, -5.451e-04] + - [-0.09225, -7.991e-03, 0.02292, 4.825e-03] + note: |- + Reaction index: Chemkin #909; RMG #895 + Library reaction: restart + Flux pairs: C8H11O(10), H_rad(19); C8H11O(10), C8H10O(127); +- equation: C8H11O(55) <=> H_rad(19) + C8H10O(127) # Reaction 908 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.549, -0.8293, -0.2328, 0.06063] + - [15.24, 1.255, -0.07404, -0.04322] + - [0.2508, 0.6424, -0.0733, -0.04915] + - [-0.2681, 0.3174, 0.01761, -0.02545] + - [-0.2498, 0.1008, 0.06485, -7.938e-03] + - [-0.1237, -9.693e-03, 0.04547, 2.462e-03] + note: |- + Reaction index: Chemkin #910; RMG #896 + Library reaction: restart + Flux pairs: C8H11O(55), H_rad(19); C8H11O(55), C8H10O(127); +- equation: C8H11O(56) <=> H_rad(19) + C8H10O(127) # Reaction 909 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.433, -1.13, -0.4206, -4.43e-03] + - [14.11, 1.392, -0.01434, -0.03095] + - [0.1095, 0.7119, -0.03148, -0.04049] + - [-0.2311, 0.3549, 0.04518, -0.01988] + - [-0.1857, 0.09004, 0.06713, -4.81e-03] + - [-0.0997, -0.02925, 0.03879, 3.6e-03] + note: |- + Reaction index: Chemkin #911; RMG #897 + Library reaction: restart + Flux pairs: C8H11O(56), H_rad(19); C8H11O(56), C8H10O(127); +- equation: C8H11O(76) <=> H_rad(19) + C8H10O(127) # Reaction 910 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.356, 0.2848, -0.3097, 5.594e-03] + - [18.9, 0.6813, 0.07245, -8.632e-03] + - [-0.3477, 0.35, -0.02108, -0.02216] + - [-0.05594, 0.172, -5.762e-03, -0.02032] + - [-0.07452, 0.07238, 0.02739, -9.492e-03] + - [-0.1071, 0.02077, 0.0293, -1.486e-04] + note: |- + Reaction index: Chemkin #912; RMG #898 + Library reaction: restart + Flux pairs: C8H11O(76), H_rad(19); C8H11O(76), C8H10O(127); +- equation: C8H11O(77) <=> H_rad(19) + C8H10O(127) # Reaction 911 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.2106, 0.08496, -0.4949, -0.05991] + - [9.342, 0.9027, 0.1445, -4.243e-03] + - [-0.2174, 0.4307, 0.03705, -0.02231] + - [-0.1266, 0.1602, 0.02034, -0.0147] + - [-0.1053, 0.04209, 0.03563, -6.659e-04] + - [-0.09352, 3.938e-03, 0.03071, 6.436e-03] + note: |- + Reaction index: Chemkin #913; RMG #899 + Library reaction: restart + Flux pairs: C8H11O(77), H_rad(19); C8H11O(77), C8H10O(127); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(127) # Reaction 912 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.98, -0.3253, -0.4067, -0.07309] + - [16.51, 0.971, 0.1066, 0.03957] + - [-0.2578, 0.3348, 0.03222, 8.749e-03] + - [-0.2453, 0.1595, 0.03887, -4.723e-04] + - [-0.1495, 0.08537, 0.01888, 4.158e-04] + - [-0.09231, 0.04511, 1.897e-03, -8.299e-04] + note: |- + Reaction index: Chemkin #914; RMG #900 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(127); C6H6O(65), C8H10O(127); +- equation: C8H11O(103) <=> H_rad(19) + C8H10O(127) # Reaction 913 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.591, 0.5188, -0.1913, 0.03619] + - [16.02, 0.4614, -0.03684, -0.03595] + - [-0.2466, 0.3511, -0.02238, -0.02415] + - [-0.06751, 0.2002, 7.657e-03, -0.01635] + - [-0.141, 0.07574, 0.0287, -8.429e-03] + - [-0.1463, 0.01564, 0.02626, -1.191e-03] + note: |- + Reaction index: Chemkin #915; RMG #901 + Library reaction: restart + Flux pairs: C8H11O(103), H_rad(19); C8H11O(103), C8H10O(127); +- equation: C8H10O(127) <=> C8H10O(94) # Reaction 914 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.18, 0.5185, -0.1734, 0.02963] + - [24.81, 0.7346, -0.1848, 4.801e-03] + - [-0.3711, 0.4266, -0.06334, -0.01321] + - [-0.2698, 0.2458, -0.01561, -0.01055] + - [-0.1809, 0.1396, 2.21e-03, -7.4e-03] + - [-0.1117, 0.06749, 0.0105, -4.78e-03] + note: |- + Reaction index: Chemkin #916; RMG #902 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(94); +- equation: hydroperoxyl(17) + C8H10O(127) <=> hydroperoxyl(17) + C8H10O(94) # Reaction 915 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.476, -1.564, -0.0983, -3.123e-03] + - [5.647, 0.7161, -0.1413, -0.014] + - [0.4167, 0.3817, -0.03322, -0.02364] + - [-0.1007, 0.1088, 0.03394, -0.01883] + - [0.01201, 2.119e-04, 0.03695, -5.293e-03] + - [0.06423, -2.89e-03, 0.01497, 2.861e-03] + note: |- + Reaction index: Chemkin #917; RMG #903 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(94); hydroperoxyl(17), hydroperoxyl(17); +- equation: C2H4(30) + C6H6O(65) <=> C2H3(92) + C6H7O(36) # Reaction 916 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.22, -1.388, -0.3927, -0.04844] + - [26.58, 1.162, 0.2123, 2.264e-04] + - [5.59e-03, 0.2061, 0.1288, 0.01027] + - [-0.1629, -0.01171, 0.03296, 0.01906] + - [-0.06512, -7.183e-03, -6.623e-03, 5.654e-03] + - [-0.01571, 2.771e-03, -5.474e-03, -2.426e-03] + note: |- + Reaction index: Chemkin #918; RMG #904 + Library reaction: restart + Flux pairs: C6H6O(65), C6H7O(36); C2H4(30), C2H3(92); +- equation: 2BF_radical_0(2) + 2BF_radical_2(6) <=> C8H10O(127) + 2BF(1) # Reaction 917 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #919; RMG #905 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_0(2), C8H10O(127); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_2(6) <=> C8H10O(127) + 2BF(1) # Reaction 918 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #920; RMG #906 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); 2BF_radical_1(4), C8H10O(127); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(127) + 2BF(1) # Reaction 919 + duplicate: true + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #921; RMG #907 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(127); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_1(4) <=> C8H10O(127) + 2BF(1) # Reaction 920 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #922; RMG #908 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_1(4), C8H10O(127); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + 2BF_radical_3(8) <=> C8H10O(127) + 2BF(1) # Reaction 921 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.203} + note: |- + Reaction index: Chemkin #923; RMG #909 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_0(2), C8H10O(127); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + 2BF_radical_3(8) <=> C8H10O(127) + 2BF(1) # Reaction 922 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #924; RMG #910 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); 2BF_radical_1(4), C8H10O(127); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + 2BF_radical_0(2) <=> C8H10O(127) + 2BF(1) # Reaction 923 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #925; RMG #911 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); 2BF_radical_0(2), C8H10O(127); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + 2BF_radical_1(4) <=> C8H10O(127) + 2BF(1) # Reaction 924 + duplicate: true + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #926; RMG #912 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); 2BF_radical_0(2), C8H10O(127); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + C8H11O(10) <=> C8H10O(127) + 2BF(1) # Reaction 925 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #927; RMG #913 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_0(2), C8H10O(127); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(10) <=> C8H10O(127) + 2BF(1) # Reaction 926 + rate-constant: {A: 1.22585e+27, b: -4.376, Ea: 1.641} + note: |- + Reaction index: Chemkin #928; RMG #914 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); 2BF_radical_1(4), C8H10O(127); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + C8H11O(12) <=> C8H10O(127) + 2BF(1) # Reaction 927 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #929; RMG #915 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_0(2), C8H10O(127); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(12) <=> C8H10O(127) + 2BF(1) # Reaction 928 + rate-constant: {A: 1.22585e+27, b: -4.376, Ea: 1.653} + note: |- + Reaction index: Chemkin #930; RMG #916 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); 2BF_radical_1(4), C8H10O(127); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_0(2) + C8H11O(14) <=> C8H10O(127) + 2BF(1) # Reaction 929 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #931; RMG #917 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_0(2), C8H10O(127); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O(14) <=> C8H10O(127) + 2BF(1) # Reaction 930 + rate-constant: {A: 1.22585e+27, b: -4.376, Ea: 1.667} + note: |- + Reaction index: Chemkin #932; RMG #918 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); 2BF_radical_1(4), C8H10O(127); + Estimated from node Root_Ext-2R!H-R_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: C8H10O(127) <=> C2H3(92) + C6H7O(36) # Reaction 931 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.62, 0.4734, -0.1612, 0.02633] + - [29.87, 0.5356, -0.1146, -0.01499] + - [-0.3956, 0.2242, -3.302e-03, -0.02603] + - [-0.1985, 0.09223, 0.01859, -0.01543] + - [-0.1109, 0.057, 7.488e-03, -5.389e-03] + - [-0.06349, 0.0339, 1.989e-03, -1.904e-03] + note: |- + Reaction index: Chemkin #933; RMG #919 + Library reaction: restart + Flux pairs: C8H10O(127), C2H3(92); C8H10O(127), C6H7O(36); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(128) # Reaction 932 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.43, 1.14, -0.235, -0.1153] + - [16.56, 0.4092, 0.1961, 0.04946] + - [-0.07062, 0.183, -0.02051, 0.03498] + - [-0.2612, 0.1144, -6.204e-03, 5.37e-03] + - [-0.1782, 0.0293, 8.1e-03, -5.012e-04] + - [-0.06854, -5.819e-03, 8.128e-04, 1.212e-03] + note: |- + Reaction index: Chemkin #934; RMG #920 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(128); C6H6O(65), C8H10O(128); +- equation: C8H10O(94) <=> C8H10O(128) # Reaction 933 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.02, 0.3325, -0.2849, -0.01875] + - [26.4, 0.7686, -0.1414, 0.01636] + - [-0.2731, 0.3695, -0.06334, -0.01991] + - [-0.3689, 0.2342, -5.411e-03, -8.998e-03] + - [-0.226, 0.1466, 5.488e-03, -1.401e-03] + - [-0.09663, 0.07339, 6.381e-03, -9.606e-04] + note: |- + Reaction index: Chemkin #935; RMG #921 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(128); +- equation: 2BF_radical_0(2) <=> H_rad(19) + C8H10O(128) # Reaction 934 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.172, 0.4199, -0.4578, -0.0149] + - [14.14, 0.7389, 0.1807, -0.02863] + - [-0.241, 0.4452, 0.0745, -0.01209] + - [-0.2146, 0.2278, 0.049, -4.641e-03] + - [-0.1225, 0.03017, 0.03117, 4.55e-03] + - [-0.05913, -0.03857, 0.01166, 5.753e-03] + note: |- + Reaction index: Chemkin #936; RMG #922 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), H_rad(19); 2BF_radical_0(2), C8H10O(128); +- equation: C8H10O(128) <=> C8H10O(127) # Reaction 935 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.035, 0.8411, -0.1638, 1.273e-03] + - [2.771, 0.9568, -0.06363, -0.04333] + - [-0.3541, 0.2645, 0.06625, -0.01459] + - [-0.1766, 0.06255, 0.03694, 0.01034] + - [-0.1214, 0.04382, 7.282e-03, 8.174e-03] + - [-0.08104, 0.02976, 2.582e-04, 3.377e-03] + note: |- + Reaction index: Chemkin #937; RMG #923 + Library reaction: restart + Flux pairs: C8H10O(128), C8H10O(127); +- equation: C8H10O(128) <=> C2H3(92) + C6H7O(36) # Reaction 936 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.85, 0.8837, -0.2841, -0.01312] + - [27.04, 0.858, 0.09753, -0.03999] + - [-0.9232, 0.1417, 0.09728, 3.836e-03] + - [-0.5906, 2.064e-03, 0.02758, 0.01811] + - [-0.2762, 0.01564, 7.634e-04, 4.347e-03] + - [-0.09763, 0.01544, 1.469e-03, -1.539e-03] + note: |- + Reaction index: Chemkin #938; RMG #924 + Library reaction: restart + Flux pairs: C8H10O(128), C2H3(92); C8H10O(128), C6H7O(36); +- equation: C8H10O(94) <=> C8H10O(129) # Reaction 937 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.22, 0.5002, -0.3241, -0.01989] + - [26.46, 1.023, -0.1771, 0.01068] + - [-0.3435, 0.4813, -0.05032, -0.02467] + - [-0.319, 0.2511, 0.0192, -0.01023] + - [-0.1647, 0.1313, 0.02197, -8.489e-04] + - [-0.08204, 0.05613, 0.01404, -3.422e-04] + note: |- + Reaction index: Chemkin #939; RMG #925 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(129); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(129) # Reaction 938 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.22, 1.24, -0.2318, -0.1057] + - [17.09, 0.4947, 0.1859, 0.05996] + - [7.463e-03, 0.1698, -0.01522, 0.02751] + - [-0.1066, 0.06611, 4.795e-03, -3.458e-03] + - [-0.04327, -5.901e-03, 0.01208, -2.746e-03] + - [-0.01698, -0.02016, 1.455e-03, 2.072e-03] + note: |- + Reaction index: Chemkin #940; RMG #926 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(129); C6H6O(65), C8H10O(129); +- equation: C8H10O(129) <=> C8H10O(127) # Reaction 939 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.52, 1.799, -0.2157, -0.0542] + - [-0.6461, 0.5898, 0.07802, 0.01524] + - [-0.4926, 0.2193, -0.02085, 0.01338] + - [-0.3131, 0.1833, 6.938e-04, -1.787e-03] + - [-0.2, 0.1184, 0.01652, -5.86e-04] + - [-0.1294, 0.0486, 0.01008, -1.35e-04] + note: |- + Reaction index: Chemkin #941; RMG #927 + Library reaction: restart + Flux pairs: C8H10O(129), C8H10O(127); +- equation: C8H10O(129) <=> C8H10O(128) # Reaction 940 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.545, 3.482, -0.1278, -0.07992] + - [-0.907, 0.1503, 0.1832, -3.376e-03] + - [-0.2673, 0.03759, -0.02572, 0.03472] + - [-0.2459, 0.1399, -0.0488, 0.02192] + - [-0.1835, 0.09908, -0.01626, 6.89e-03] + - [-0.07818, 0.02061, 1.739e-03, -1.878e-03] + note: |- + Reaction index: Chemkin #942; RMG #928 + Library reaction: restart + Flux pairs: C8H10O(129), C8H10O(128); +- equation: C8H10O(127) <=> C8H10O(95) # Reaction 941 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.25, 0.3828, -0.2405, -5.411e-03] + - [25.38, 0.7402, -0.1596, 0.01713] + - [-0.3127, 0.382, -0.08178, -0.01603] + - [-0.3153, 0.2411, -0.0147, -7.034e-03] + - [-0.1939, 0.1388, 5.453e-03, -3.583e-03] + - [-0.1012, 0.06159, 9.482e-03, -3.48e-03] + note: |- + Reaction index: Chemkin #943; RMG #929 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(95); +- equation: C8H10O(127) <=> C8H10O(112) # Reaction 942 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.42, 0.5637, -0.2853, -0.0113] + - [25.89, 1.055, -0.1922, 0.01838] + - [-0.1323, 0.493, -0.07855, -0.02313] + - [-0.179, 0.2351, 0.0155, -0.01275] + - [-0.1041, 0.09939, 0.03078, -5.292e-03] + - [-0.08207, 0.03316, 0.01904, -2.343e-03] + note: |- + Reaction index: Chemkin #944; RMG #930 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(112); +- equation: C8H10O(127) <=> C8H10O(111) # Reaction 943 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.7, 0.2895, -0.2683, -0.03736] + - [25.7, 0.8077, -0.1207, 0.03504] + - [-0.17, 0.4012, -0.1002, -0.01157] + - [-0.2763, 0.256, -0.01545, -3.418e-03] + - [-0.1944, 0.1368, 0.01146, -2.522e-03] + - [-0.1105, 0.05406, 0.01134, -3.708e-03] + note: |- + Reaction index: Chemkin #945; RMG #931 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(111); +- equation: C8H10O(127) <=> C8H10O(109) # Reaction 944 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.18, -1.382, -0.366, -3.726e-03] + - [25.55, 1.204, -0.1827, 0.04194] + - [-0.4801, 0.5365, -0.06358, -0.03172] + - [-0.3446, 0.2919, 0.02173, -0.01192] + - [-0.1836, 0.1569, 0.01996, 1.311e-03] + - [-0.1152, 0.06553, 7.288e-03, 9.577e-04] + note: |- + Reaction index: Chemkin #946; RMG #932 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(109); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(130) # Reaction 945 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.67, 1.202, -0.2335, -0.1091] + - [17.95, 0.4675, 0.1892, 0.05653] + - [0.1031, 0.1813, -0.01877, 0.03069] + - [-0.2235, 0.08803, -7.864e-05, -6.344e-04] + - [-0.08827, 7.534e-03, 0.01102, -2.675e-03] + - [-4.39e-03, -0.0163, 1.881e-03, 1.338e-03] + note: |- + Reaction index: Chemkin #947; RMG #933 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(130); C6H6O(65), C8H10O(130); +- equation: C8H10O(94) <=> C8H10O(130) # Reaction 946 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.9, 0.4335, -0.3089, -0.01908] + - [27.51, 0.9239, -0.1652, 0.01357] + - [-0.1861, 0.442, -0.05851, -0.02262] + - [-0.3925, 0.2496, 7.652e-03, -9.9e-03] + - [-0.1823, 0.1408, 0.01503, -1.155e-03] + - [-0.05792, 0.06444, 0.01121, -5.006e-04] + note: |- + Reaction index: Chemkin #948; RMG #934 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(130); +- equation: C8H10O(130) <=> C8H10O(127) # Reaction 947 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.925, 1.666, -0.2356, -0.05495] + - [0.3711, 0.5037, 0.08972, 6.92e-03] + - [-0.4759, 0.1824, 6.574e-04, 0.01695] + - [-0.2909, 0.1528, 1.501e-03, 2.451e-03] + - [-0.1567, 0.1066, 9.085e-03, 6.372e-04] + - [-0.08071, 0.04989, 5.239e-03, 3.082e-04] + note: |- + Reaction index: Chemkin #949; RMG #935 + Library reaction: restart + Flux pairs: C8H10O(130), C8H10O(127); +- equation: C8H10O(130) <=> C8H10O(128) # Reaction 948 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.045, 3.414, -0.1617, -0.07966] + - [2.014e-03, 0.1326, 0.1922, -0.0184] + - [-0.3962, 6.937e-03, 0.02844, 0.0247] + - [-0.2894, 0.09841, -0.01793, 0.02147] + - [-0.17, 0.09002, -0.01756, 0.01273] + - [-0.05276, 0.03593, -0.01049, 3.538e-03] + note: |- + Reaction index: Chemkin #950; RMG #936 + Library reaction: restart + Flux pairs: C8H10O(130), C8H10O(128); +- equation: C8H10O(129) <=> C8H10O(130) # Reaction 949 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.439, 3.8, 7.488e-03, -0.03609] + - [0.7248, -0.1723, 3.819e-03, -0.03076] + - [0.4247, 0.152, -0.02692, 0.02998] + - [-0.2137, 0.1972, -0.0353, 0.03153] + - [-0.1949, 0.05324, -9.432e-03, -1.833e-03] + - [-1.314e-03, -0.037, 0.01425, -0.01213] + note: |- + Reaction index: Chemkin #951; RMG #937 + Library reaction: restart + Flux pairs: C8H10O(129), C8H10O(130); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(131) # Reaction 950 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.06, 1.193, -0.2339, -0.1099] + - [17.99, 0.4605, 0.1902, 0.05564] + - [0.2498, 0.1832, -0.01935, 0.03143] + - [-0.2151, 0.09273, -1.176e-03, 1.561e-04] + - [-0.1378, 0.01072, 0.01065, -2.536e-03] + - [-0.03863, -0.01514, 1.859e-03, 1.207e-03] + note: |- + Reaction index: Chemkin #952; RMG #938 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(131); C6H6O(65), C8H10O(131); +- equation: C8H10O(94) <=> C8H10O(131) # Reaction 951 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.34, 0.419, -0.3053, -0.019] + - [27.6, 0.9022, -0.1621, 0.01406] + - [-0.02653, 0.4329, -0.05982, -0.02221] + - [-0.3753, 0.2487, 5.392e-03, -9.798e-03] + - [-0.2254, 0.1424, 0.01357, -1.204e-03] + - [-0.08918, 0.06602, 0.01056, -5.455e-04] + note: |- + Reaction index: Chemkin #953; RMG #939 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(131); +- equation: C8H10O(131) <=> C8H10O(127) # Reaction 952 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.532, 1.625, -0.2436, -0.05431] + - [0.8463, 0.4905, 0.09293, 4.225e-03] + - [-0.4355, 0.1795, 8.129e-03, 0.01739] + - [-0.2594, 0.149, 3.719e-03, 3.131e-03] + - [-0.1766, 0.1016, 7.396e-03, 9.649e-04] + - [-0.1068, 0.04726, 3.413e-03, 6.589e-04] + note: |- + Reaction index: Chemkin #954; RMG #940 + Library reaction: restart + Flux pairs: C8H10O(131), C8H10O(127); +- equation: C8H10O(131) <=> C8H10O(128) # Reaction 953 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.695, 3.388, -0.1752, -0.07789] + - [0.452, 0.1354, 0.1925, -0.02186] + - [-0.3935, 2.261e-03, 0.04444, 0.02101] + - [-0.2781, 0.08804, -4.808e-03, 0.01917] + - [-0.194, 0.08247, -0.01442, 0.01325] + - [-0.07918, 0.03469, -0.01336, 5.587e-03] + note: |- + Reaction index: Chemkin #955; RMG #941 + Library reaction: restart + Flux pairs: C8H10O(131), C8H10O(128); +- equation: C8H10O(129) <=> C8H10O(131) # Reaction 954 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.554, 3.813, 8.898e-03, -0.03417] + - [0.1958, -0.1832, 5.122e-03, -0.03185] + - [0.5975, 0.1187, -0.02793, 0.02323] + - [-0.1171, 0.2036, -0.03441, 0.03308] + - [-0.2513, 0.07974, -0.01004, 4.634e-03] + - [-0.07115, -0.03349, 0.01176, -0.01205] + note: |- + Reaction index: Chemkin #956; RMG #942 + Library reaction: restart + Flux pairs: C8H10O(129), C8H10O(131); +- equation: C8H10O(130) <=> C8H10O(131) # Reaction 955 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.392, 3.867, 4.694e-03, -0.02529] + - [0.6533, -0.1839, 8.5e-03, -0.03251] + - [0.05197, -0.02207, -7.929e-03, -1.535e-03] + - [0.01373, 0.1069, -0.02241, 0.01972] + - [-9.173e-03, 0.1348, -0.02117, 0.02035] + - [-0.03775, 0.07859, -6.752e-03, 7.845e-03] + note: |- + Reaction index: Chemkin #957; RMG #943 + Library reaction: restart + Flux pairs: C8H10O(130), C8H10O(131); +- equation: C8H10O(129) <=> C2H3(92) + C6H7O(36) # Reaction 956 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.81, 0.9662, -0.2673, -0.01482] + - [15.35, 0.9217, 0.1292, -0.03669] + - [-1.127, 0.1135, 0.1022, 0.01313] + - [-0.4624, -0.04047, 0.01476, 0.02116] + - [-0.1409, -7.939e-03, -9.401e-03, 2.395e-03] + - [-0.04045, 7.348e-03, -1.91e-03, -2.999e-03] + note: |- + Reaction index: Chemkin #958; RMG #944 + Library reaction: restart + Flux pairs: C8H10O(129), C2H3(92); C8H10O(129), C6H7O(36); +- equation: C8H10O(130) <=> C2H3(92) + C6H7O(36) # Reaction 957 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.76, 0.9346, -0.2737, -0.01424] + - [18.11, 0.9003, 0.1173, -0.0382] + - [-0.9426, 0.1279, 0.1014, 9.449e-03] + - [-0.5668, -0.02305, 0.02073, 0.02031] + - [-0.1761, 2.207e-04, -5.255e-03, 3.505e-03] + - [-0.02106, 9.25e-03, -8.355e-04, -2.309e-03] + note: |- + Reaction index: Chemkin #959; RMG #945 + Library reaction: restart + Flux pairs: C8H10O(130), C2H3(92); C8H10O(130), C6H7O(36); +- equation: C8H10O(131) <=> C2H3(92) + C6H7O(36) # Reaction 958 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.87, 0.9274, -0.2751, -0.01408] + - [19.15, 0.8951, 0.1146, -0.03849] + - [-0.8331, 0.1306, 0.1011, 8.631e-03] + - [-0.5671, -0.01925, 0.02191, 0.02006] + - [-0.2261, 2.223e-03, -4.354e-03, 3.693e-03] + - [-0.05733, 9.869e-03, -5.544e-04, -2.174e-03] + note: |- + Reaction index: Chemkin #960; RMG #946 + Library reaction: restart + Flux pairs: C8H10O(131), C2H3(92); C8H10O(131), C6H7O(36); +- equation: CH3(29) + C5H5O(25) <=> C6H8O(132) # Reaction 959 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.3, 0.4099, -0.3954, -0.03936] + - [-0.2245, 0.8378, 0.03303, -0.04511] + - [-0.1861, 0.1846, 0.04, -0.01734] + - [-0.1941, 0.02937, 0.03309, 5.356e-03] + - [-0.1568, 0.01707, 0.02181, 9.968e-03] + - [-0.08989, 0.01424, 0.0101, 5.239e-03] + note: |- + Reaction index: Chemkin #961; RMG #947 + Library reaction: restart + Flux pairs: CH3(29), C6H8O(132); C5H5O(25), C6H8O(132); +- equation: C6H8O(104) <=> C6H8O(132) # Reaction 960 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.62, 1.674, -0.186, 0.01297] + - [1.364, 1.103, -0.2537, -0.09886] + - [-0.1308, 0.5011, 0.09796, 9.088e-04] + - [-0.3458, 0.02744, 0.0125, 0.01182] + - [-0.2038, 0.01509, 0.01056, -0.01287] + - [-0.08605, 0.0201, 0.02887, 4.875e-03] + note: |- + Reaction index: Chemkin #962; RMG #948 + Library reaction: restart + Flux pairs: C6H8O(104), C6H8O(132); +- equation: C6H8O(123) <=> C6H8O(132) # Reaction 961 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.052, 1.689, -0.09085, -0.02535] + - [4.0, 0.4439, -0.285, 1.136e-03] + - [0.219, 0.6039, -0.0485, -0.05881] + - [-0.2295, 0.2349, 0.08944, 3.904e-03] + - [-0.3263, 3.29e-03, 0.01896, 0.02166] + - [-0.1786, -0.0106, -0.01537, -7.127e-03] + note: |- + Reaction index: Chemkin #963; RMG #949 + Library reaction: restart + Flux pairs: C6H8O(123), C6H8O(132); +- equation: C6H8O(132) <=> C6H8O(125) # Reaction 962 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.599, 0.7682, -0.1712, -6.598e-04] + - [3.422, 1.032, -0.1551, -0.03029] + - [-0.4489, 0.414, -0.01381, -0.02154] + - [-0.2421, 0.1425, 0.01126, -2.939e-03] + - [-0.1344, 0.06705, 6.443e-03, -2.421e-04] + - [-0.07284, 0.03789, 6.996e-03, -1.194e-03] + note: |- + Reaction index: Chemkin #964; RMG #950 + Library reaction: restart + Flux pairs: C6H8O(132), C6H8O(125); +- equation: C6H8O(126) <=> C6H8O(132) # Reaction 963 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.266, 1.693, -0.08894, -0.02318] + - [3.755, 0.4527, -0.2932, -2.463e-03] + - [0.2399, 0.6109, -0.0411, -0.05869] + - [-0.2547, 0.2269, 0.09, 6.184e-03] + - [-0.3315, -3.09e-04, 0.01571, 0.02081] + - [-0.171, -8.473e-03, -0.01507, -8.487e-03] + note: |- + Reaction index: Chemkin #965; RMG #951 + Library reaction: restart + Flux pairs: C6H8O(126), C6H8O(132); +- equation: C8H10O(133) <=> C8H10O(94) # Reaction 964 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.406, 1.202, -0.2817, -0.06493] + - [3.235, 0.9558, 0.1289, 0.01429] + - [-0.5998, 0.1165, -9.268e-03, 9.291e-03] + - [-0.1297, 0.1005, -3.659e-03, 3.206e-03] + - [-0.09298, 0.09342, 4.393e-03, 3.149e-03] + - [-0.09652, 0.05159, -1.687e-03, -7.648e-05] + note: |- + Reaction index: Chemkin #966; RMG #952 + Library reaction: restart + Flux pairs: C8H10O(133), C8H10O(94); +- equation: C8H10O(133) <=> C8H10O(84) # Reaction 965 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.54, -0.3285, -0.4327, 0.02596] + - [17.36, 2.146, -0.09599, -0.04432] + - [-0.725, 0.6091, 0.1216, -0.04336] + - [-0.4933, 0.04052, 0.08159, 0.01809] + - [-0.2158, -0.01617, -2.006e-03, 0.01634] + - [-0.09599, 0.0384, -0.01876, -3.653e-03] + note: |- + Reaction index: Chemkin #967; RMG #953 + Library reaction: restart + Flux pairs: C8H10O(133), C8H10O(84); +- equation: C8H10O(133) <=> C8H10O(95) # Reaction 966 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.198, 2.871, -0.1759, -0.0988] + - [3.061, 0.607, 0.2429, -4.604e-03] + - [-0.5316, -0.02887, 0.02433, 0.02471] + - [-0.2015, 0.0191, 3.523e-03, 0.01936] + - [-0.1567, 0.03492, 5.671e-03, 0.0126] + - [-0.096, 0.01918, -8.272e-03, 6.24e-03] + note: |- + Reaction index: Chemkin #968; RMG #954 + Library reaction: restart + Flux pairs: C8H10O(133), C8H10O(95); +- equation: C8H10O(133) <=> C8H10O(109) # Reaction 967 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.355, 1.092, -0.3054, -0.06661] + - [3.259, 0.9328, 0.1536, 0.01164] + - [-0.5965, 0.08084, 8.66e-03, 0.016] + - [-0.1242, 0.0816, 4.444e-03, 5.844e-03] + - [-0.08674, 0.08975, 8.695e-03, 5.328e-03] + - [-0.09349, 0.05338, -1.087e-03, 2.396e-03] + note: |- + Reaction index: Chemkin #969; RMG #955 + Library reaction: restart + Flux pairs: C8H10O(133), C8H10O(109); +- equation: C8H10O(133) <=> C8H10O(111) # Reaction 968 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.299, 2.87, -0.2491, -0.08813] + - [3.037, 0.6726, 0.243, -0.01603] + - [-0.5129, -0.06569, 0.06238, 0.01112] + - [-0.1746, -0.01021, 0.0282, 0.01133] + - [-0.1468, 0.02994, 0.01557, 0.01293] + - [-0.09545, 0.01819, -4.39e-03, 9.739e-03] + note: |- + Reaction index: Chemkin #970; RMG #956 + Library reaction: restart + Flux pairs: C8H10O(133), C8H10O(111); +- equation: C8H10O(127) <=> C8H10O(133) # Reaction 969 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.24, 0.4572, -0.2667, -0.0135] + - [26.3, 0.9142, -0.1731, 0.02033] + - [0.09925, 0.4553, -0.08785, -0.01764] + - [-0.1458, 0.2528, -3.131e-03, -8.953e-03] + - [-0.1807, 0.124, 0.01872, -4.406e-03] + - [-0.1471, 0.04593, 0.01576, -3.11e-03] + note: |- + Reaction index: Chemkin #971; RMG #957 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(133); +- equation: CH3(29) + C5H5O(25) <=> C6H8O(134) # Reaction 970 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.09, -0.8571, -0.2604, 0.01802] + - [-0.3469, 1.222, -0.08976, -0.06074] + - [-0.4973, 0.4897, 0.02679, -0.01728] + - [-0.3512, 0.145, 0.02841, 5.391e-03] + - [-0.1666, 0.01991, 0.01577, 4.671e-03] + - [-0.05464, -0.01335, 7.698e-03, 1.269e-03] + note: |- + Reaction index: Chemkin #972; RMG #958 + Library reaction: restart + Flux pairs: CH3(29), C6H8O(134); C5H5O(25), C6H8O(134); +- equation: C6H8O(104) <=> C6H8O(134) # Reaction 971 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.729, 0.8649, -0.04183, 0.02296] + - [2.016, 0.868, -0.2943, -0.05841] + - [-0.311, 0.7101, 0.05272, -9.87e-03] + - [-0.4784, 0.1258, 0.02407, -2.667e-03] + - [-0.2144, 0.02017, 0.01315, -3.634e-03] + - [-0.07071, 0.01135, 0.01095, 8.829e-03] + note: |- + Reaction index: Chemkin #973; RMG #959 + Library reaction: restart + Flux pairs: C6H8O(104), C6H8O(134); +- equation: C6H8O(123) <=> C6H8O(134) # Reaction 972 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.816, 1.053, 0.04248, -0.01635] + - [4.889, 0.06618, -0.2933, 0.02999] + - [0.2361, 0.7201, -0.06538, -0.06255] + - [-0.3363, 0.2716, 0.09485, 3.47e-03] + - [-0.3269, -0.02542, 0.01205, 0.01689] + - [-0.1396, -0.02133, -0.0173, -9.568e-03] + note: |- + Reaction index: Chemkin #974; RMG #960 + Library reaction: restart + Flux pairs: C6H8O(123), C6H8O(134); +- equation: C6H8O(125) <=> C6H8O(134) # Reaction 973 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.924, 0.3454, -0.06886, -6.166e-04] + - [13.63, 0.6021, -0.1063, -3.843e-03] + - [-0.4034, 0.386, -0.04757, -0.01057] + - [-0.2845, 0.1788, 1.038e-03, -9.678e-03] + - [-0.1245, 0.05136, 0.01632, -4.104e-03] + - [-0.04172, 5.009e-03, 0.01118, 8.911e-04] + note: |- + Reaction index: Chemkin #975; RMG #961 + Library reaction: restart + Flux pairs: C6H8O(125), C6H8O(134); +- equation: C6H8O(126) <=> C6H8O(134) # Reaction 974 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.039, 1.049, 0.04441, -0.01416] + - [4.641, 0.08073, -0.3013, 0.0265] + - [0.249, 0.7289, -0.05809, -0.06222] + - [-0.3623, 0.2638, 0.09406, 5.451e-03] + - [-0.3307, -0.02702, 9.282e-03, 0.01551] + - [-0.1322, -0.01844, -0.01614, -0.01013] + note: |- + Reaction index: Chemkin #976; RMG #962 + Library reaction: restart + Flux pairs: C6H8O(126), C6H8O(134); +- equation: C6H8O(132) <=> C6H8O(134) # Reaction 975 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.333, -0.2316, -0.2203, 0.01301] + - [6.291, 1.318, -0.2337, -0.09922] + - [-0.08096, 0.5623, 0.08165, 0.01209] + - [-0.4024, 0.09104, -1.947e-03, 5.367e-03] + - [-0.2569, 0.06085, 0.01495, -9.602e-03] + - [-0.1232, 0.03602, 0.02528, 6.396e-03] + note: |- + Reaction index: Chemkin #977; RMG #963 + Library reaction: restart + Flux pairs: C6H8O(132), C6H8O(134); +- equation: C8H10O(133) <=> C8H10O(112) # Reaction 976 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.4656, 3.365, -0.1003, -0.01333] + - [3.269, 0.5892, 0.0951, -0.01233] + - [-0.2623, -0.05131, 0.01556, 5.921e-04] + - [0.1229, -0.0588, -0.01322, 3.923e-04] + - [0.07805, -3.241e-03, -0.01417, 3.405e-03] + - [0.0105, 0.02196, -0.01223, 4.291e-03] + note: |- + Reaction index: Chemkin #978; RMG #964 + Library reaction: restart + Flux pairs: C8H10O(133), C8H10O(112); +- equation: C7H8O(70) <=> C2H3(92) + C5H5O(46) # Reaction 977 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.77, 1.182, -0.3356, -0.05709] + - [39.46, 0.1074, 0.03107, -4.008e-03] + - [-0.7077, 0.4704, 0.1127, -0.02416] + - [-0.128, -0.05408, 4.344e-03, 0.0136] + - [0.03068, -0.1027, -4.261e-03, 0.01247] + - [-1.549e-03, 0.02713, -4.955e-03, -6.473e-03] + note: |- + Reaction index: Chemkin #979; RMG #965 + Library reaction: restart + Flux pairs: C7H8O(70), C2H3(92); C7H8O(70), C5H5O(46); +- equation: C8H10O(127) <=> C8H10O(84) # Reaction 978 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.88, -0.7043, -0.3446, 0.05553] + - [28.37, 1.733, -0.2917, -6.425e-03] + - [0.08582, 0.7072, 0.02866, -0.0408] + - [-0.2639, 0.1845, 0.08963, -0.01553] + - [-0.1402, 0.04823, 0.03946, 2.329e-03] + - [-0.08949, 0.03862, -8.97e-04, 2.744e-03] + note: |- + Reaction index: Chemkin #980; RMG #966 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(84); +- equation: C8H10O(109) <=> C8H10O(135) # Reaction 979 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.33, 0.3185, -0.06906, 4.996e-03] + - [23.36, 0.562, -0.1049, 2.125e-03] + - [-0.3485, 0.4076, -0.05588, -5.713e-03] + - [-0.289, 0.2502, -0.01831, -6.887e-03] + - [-0.1834, 0.1281, 1.452e-03, -4.456e-03] + - [-0.1011, 0.05142, 7.511e-03, -1.776e-03] + note: |- + Reaction index: Chemkin #981; RMG #967 + Library reaction: restart + Flux pairs: C8H10O(109), C8H10O(135); +- equation: hydroperoxyl(17) + 2BF_radical_0(2) <=> H2O2(124) + C8H10O(127) # Reaction 980 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #982; RMG #968 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + 2BF_radical_1(4) <=> H2O2(124) + C8H10O(127) # Reaction 981 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 5.759} + note: |- + Reaction index: Chemkin #983; RMG #969 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C7H8O(136) <=> C7H8O(58) # Reaction 982 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.768, -1.769, -0.2616, -0.02575] + - [13.58, 0.9868, -0.07304, 0.05608] + - [-0.0718, 0.3863, -0.06562, 6.19e-04] + - [-0.4456, 0.1556, 0.03315, -0.01391] + - [-0.2823, 0.04009, 0.0506, -1.05e-03] + - [-0.1288, 5.712e-03, 0.0198, 5.137e-03] + note: |- + Reaction index: Chemkin #984; RMG #970 + Library reaction: restart + Flux pairs: C7H8O(136), C7H8O(58); +- equation: C7H8O(62) <=> C7H8O(136) # Reaction 983 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.206, -0.4485, -0.03265, -0.05942] + - [13.29, 0.4432, 0.01978, 0.09541] + - [0.0284, 0.3918, -0.1187, 0.01185] + - [-0.4401, 0.243, 0.01123, -0.03613] + - [-0.3058, 0.06793, 0.05905, -0.01428] + - [-0.1276, 4.0e-03, 0.02613, 6.125e-03] + note: |- + Reaction index: Chemkin #985; RMG #971 + Library reaction: restart + Flux pairs: C7H8O(62), C7H8O(136); +- equation: C7H8O(63) <=> C7H8O(136) # Reaction 984 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.114, -0.1352, -0.04046, -0.04335] + - [3.888, 0.8831, -0.1068, 0.08299] + - [-0.2843, 0.6338, -0.07723, -0.02771] + - [-0.5668, 0.2372, 0.07273, -0.05055] + - [-0.2644, 0.03702, 0.07016, 7.824e-04] + - [-0.09508, -2.427e-03, 3.843e-03, 0.01245] + note: |- + Reaction index: Chemkin #986; RMG #972 + Library reaction: restart + Flux pairs: C7H8O(63), C7H8O(136); +- equation: C7H8O(64) <=> C7H8O(136) # Reaction 985 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.336, -0.1942, -8.777e-03, -0.03256] + - [5.578, 0.5762, -0.1003, 0.0614] + - [0.1075, 0.6241, -0.07306, 5.17e-03] + - [-0.6151, 0.2176, 0.03937, -0.05369] + - [-0.2826, 0.0523, 0.07084, -7.487e-03] + - [-0.08034, 3.798e-03, 0.0182, 0.01371] + note: |- + Reaction index: Chemkin #987; RMG #973 + Library reaction: restart + Flux pairs: C7H8O(64), C7H8O(136); +- equation: C7H8O(70) <=> C7H8O(136) # Reaction 986 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.17, -2.422, -0.5952, 0.04759] + - [26.38, 1.855, -0.1155, -0.03437] + - [-0.6465, 0.5136, 0.1186, -0.02756] + - [-0.5346, 0.04904, 0.09641, 0.01336] + - [-0.2369, -1.799e-03, 0.01751, 0.01271] + - [-0.0769, 0.03006, -0.0132, -1.292e-03] + note: |- + Reaction index: Chemkin #988; RMG #974 + Library reaction: restart + Flux pairs: C7H8O(70), C7H8O(136); +- equation: C7H8O(136) <=> C7H8O(101) # Reaction 987 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6228, 0.1511, -0.04859, 0.0112] + - [7.605, 0.2751, -0.08454, 0.0183] + - [-0.1284, 0.2076, -0.05421, 9.0e-03] + - [-0.1157, 0.13, -0.02232, 4.333e-04] + - [-0.07939, 0.06812, -1.236e-03, -3.548e-03] + - [-0.04978, 0.03112, 6.625e-03, -3.248e-03] + note: |- + Reaction index: Chemkin #989; RMG #975 + Library reaction: restart + Flux pairs: C7H8O(136), C7H8O(101); +- equation: C7H8O(136) <=> C2H3(92) + C5H5O(25) # Reaction 988 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.03, -2.122, -0.6794, 0.05263] + - [24.05, 1.795, 0.03268, -0.05845] + - [-1.062, 0.354, 0.1567, -0.01349] + - [-0.6279, -0.04001, 0.07528, 0.0173] + - [-0.249, -0.02233, 2.746e-03, 7.974e-03] + - [-0.08385, 0.03088, -0.01164, -2.889e-03] + note: |- + Reaction index: Chemkin #990; RMG #976 + Library reaction: restart + Flux pairs: C7H8O(136), C2H3(92); C7H8O(136), C5H5O(25); +- equation: C6H10(137) <=> C#CCCCC(60) # Reaction 989 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.394, 1.358, -0.1906, -0.01777] + - [1.436, 0.72, 0.07702, -0.0205] + - [-0.3134, 0.08915, 0.03587, 0.01965] + - [-0.1509, 0.04684, -1.502e-03, 0.01008] + - [-0.07665, 0.03282, -8.656e-03, 3.103e-03] + - [-0.01965, 0.01352, -0.01122, -4.085e-04] + note: |- + Reaction index: Chemkin #991; RMG #977 + Library reaction: restart + Flux pairs: C6H10(137), C#CCCCC(60); +- equation: CH3CHO(119) + C6H6O(65) <=> CH2CHO(115) + C6H7O(39) # Reaction 990 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.52, -2.3e-03, -1.603e-03, -9.022e-04] + - [27.19, 1.277e-03, 8.892e-04, 4.998e-04] + - [0.4443, 4.31e-04, 3.002e-04, 1.689e-04] + - [0.1285, 8.197e-06, 5.849e-06, 3.444e-06] + - [0.02841, -4.365e-05, -3.034e-05, -1.699e-05] + - [8.188e-03, -1.773e-05, -1.235e-05, -6.941e-06] + note: |- + Reaction index: Chemkin #992; RMG #978 + Library reaction: restart + Flux pairs: C6H6O(65), C6H7O(39); CH3CHO(119), CH2CHO(115); +- equation: CH3CHO(119) + C6H6O(65) <=> CH2CHO(115) + C6H7O(36) # Reaction 991 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.43, -8.957e-06, -6.25e-06, -3.528e-06] + - [35.87, 6.028e-06, 4.206e-06, 2.374e-06] + - [0.5435, -1.696e-07, -1.184e-07, -6.681e-08] + - [0.1529, 1.585e-08, 1.106e-08, 6.241e-09] + - [0.0343, 1.889e-08, 1.318e-08, 7.44e-09] + - [7.995e-03, 4.005e-09, 2.794e-09, 1.578e-09] + note: |- + Reaction index: Chemkin #993; RMG #979 + Library reaction: restart + Flux pairs: C6H6O(65), C6H7O(36); CH3CHO(119), CH2CHO(115); +- equation: CH3(29) + C5H5O(25) <=> CH3(29) + C5H5O(46) # Reaction 992 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.399, -0.03897, -0.02344, -9.918e-03] + - [13.7, -0.02456, -0.01502, -6.542e-03] + - [0.02934, 0.03517, 0.0199, 7.272e-03] + - [-0.1266, 0.02518, 0.0144, 5.313e-03] + - [-0.07969, -3.356e-03, -1.153e-03, 2.196e-04] + - [-0.05076, -7.307e-03, -3.428e-03, -5.548e-04] + note: |- + Reaction index: Chemkin #994; RMG #980 + Library reaction: restart + Flux pairs: C5H5O(25), C5H5O(46); CH3(29), CH3(29); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(138) # Reaction 993 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.21, -0.3928, -0.2038, -0.05865] + - [21.53, 0.2823, 0.1242, 0.01542] + - [0.3495, 0.05642, 0.0383, 0.01737] + - [0.01508, 9.001e-03, 8.957e-03, 6.784e-03] + - [-0.01426, -1.679e-03, 3.588e-04, 1.609e-03] + - [-6.51e-03, -2.578e-03, -1.26e-03, -1.151e-04] + note: |- + Reaction index: Chemkin #995; RMG #981 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(138); C6H6O(65), C8H10O(138); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(138) # Reaction 994 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.89, 0.259, -0.3414, -0.04477] + - [20.51, 1.104, 0.05501, -0.01585] + - [-0.2108, 0.3668, 0.08456, -3.309e-03] + - [-0.2315, 0.0478, 0.06163, 9.088e-03] + - [-0.1163, -0.02432, 0.02074, 9.483e-03] + - [-0.062, -4.011e-03, -3.042e-03, 2.606e-03] + note: |- + Reaction index: Chemkin #996; RMG #982 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(138); C6H6O(65), C8H10O(138); +- equation: C8H10O(138) <=> C8H10O(84) # Reaction 995 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.69, 1.153, -0.274, 0.04662] + - [26.47, 1.383, -0.1491, -0.03117] + - [-0.5891, 0.4342, 0.06797, -0.02609] + - [-0.2595, -0.01306, 0.06868, 9.188e-03] + - [-0.08448, -0.06832, 0.01182, 0.01301] + - [-0.05035, 1.287e-03, -0.01463, 1.532e-04] + note: |- + Reaction index: Chemkin #997; RMG #983 + Library reaction: restart + Flux pairs: C8H10O(138), C8H10O(84); +- equation: C8H10O(138) <=> C8H10O(94) # Reaction 996 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.116, 0.1598, -0.05515, 9.537e-03] + - [9.629, 0.2954, -0.09894, 0.01572] + - [-0.1778, 0.2336, -0.07054, 7.766e-03] + - [-0.1348, 0.1588, -0.03812, -1.206e-04] + - [-0.09058, 0.0938, -0.01314, -4.447e-03] + - [-0.05715, 0.0497, 1.858e-04, -4.808e-03] + note: |- + Reaction index: Chemkin #998; RMG #984 + Library reaction: restart + Flux pairs: C8H10O(138), C8H10O(94); +- equation: C8H10O(95) <=> C8H10O(138) # Reaction 997 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.528, -0.3374, -0.2769, -0.03768] + - [9.519, 0.6685, 0.04446, 9.592e-03] + - [-0.2081, 0.2246, -0.03388, 0.03007] + - [-0.2125, 0.1729, -0.01746, 4.043e-03] + - [-0.1135, 0.112, 7.013e-03, -2.136e-03] + - [-0.06044, 0.04603, 8.262e-03, -2.261e-03] + note: |- + Reaction index: Chemkin #999; RMG #985 + Library reaction: restart + Flux pairs: C8H10O(95), C8H10O(138); +- equation: C8H10O(138) <=> C8H10O(109) # Reaction 998 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.493, -2.144, -0.4445, -0.07764] + - [17.11, 1.103, -9.266e-03, 0.0898] + - [-0.299, 0.33, -0.1143, 0.01681] + - [-0.238, 0.2234, 4.574e-03, -9.081e-03] + - [-0.08233, 0.1229, 0.03863, -3.451e-04] + - [-0.06198, 0.05142, 0.01155, 7.612e-04] + note: |- + Reaction index: Chemkin #1000; RMG #986 + Library reaction: restart + Flux pairs: C8H10O(138), C8H10O(109); +- equation: C8H10O(111) <=> C8H10O(138) # Reaction 999 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.153, -0.374, -0.3517, -0.1114] + - [16.14, 0.8012, 0.1269, 0.05293] + - [-0.3485, 0.1934, -0.06054, 0.01754] + - [-0.3114, 0.1738, 0.01469, -8.885e-04] + - [-0.1567, 0.09787, 0.04376, 3.024e-03] + - [-0.08388, 0.03195, 0.01593, 1.896e-03] + note: |- + Reaction index: Chemkin #1001; RMG #987 + Library reaction: restart + Flux pairs: C8H10O(111), C8H10O(138); +- equation: C8H10O(127) <=> C8H10O(138) # Reaction 1000 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.44, -0.9744, -0.2897, 0.05742] + - [25.16, 1.301, -0.2093, -0.01334] + - [-0.5745, 0.5558, 0.01949, -0.03401] + - [-0.3062, 0.1935, 0.04553, -5.875e-03] + - [-0.1207, 0.08689, 9.442e-03, 6.117e-03] + - [-0.07858, 0.05813, -7.95e-03, 1.287e-03] + note: |- + Reaction index: Chemkin #1002; RMG #988 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(138); +- equation: C8H10O(133) <=> C8H10O(138) # Reaction 1001 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.752, -0.4082, -0.3051, -0.0518] + - [4.763, 1.226, 0.05656, 0.03738] + - [-0.2687, 0.2411, -0.06148, 9.175e-03] + - [-0.03338, 0.1733, -4.777e-03, -6.77e-03] + - [-0.06247, 0.1169, 0.02774, -5.533e-03] + - [-0.1059, 0.04816, 0.0196, -2.706e-03] + note: |- + Reaction index: Chemkin #1003; RMG #989 + Library reaction: restart + Flux pairs: C8H10O(133), C8H10O(138); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(94) # Reaction 1002 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.34, -1.264, -0.4693, -0.01549] + - [21.11, 1.651, -0.01579, -0.02268] + - [-0.4657, 0.558, 0.1083, -0.01917] + - [-0.5405, 0.1247, 0.07267, 6.646e-03] + - [-0.2841, 0.03038, 0.01471, 8.562e-03] + - [-0.1077, 0.02756, -5.103e-03, -7.961e-04] + note: |- + Reaction index: Chemkin #1004; RMG #990 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(94); C6H6O(65), C8H10O(94); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(95) # Reaction 1003 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.41, -1.387, -0.5295, -0.04896] + - [21.68, 1.665, 6.085e-03, -0.01206] + - [-0.4032, 0.5227, 0.08497, -0.02493] + - [-0.5818, 0.1256, 0.07137, 7.586e-03] + - [-0.2928, 0.03272, 0.0174, 0.01078] + - [-0.09345, 0.02577, -5.637e-03, -2.259e-04] + note: |- + Reaction index: Chemkin #1005; RMG #991 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(95); C6H6O(65), C8H10O(95); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(112) # Reaction 1004 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.26, -1.151, -0.5256, -0.05804] + - [21.97, 1.958, 0.05409, -0.01891] + - [-0.4529, 0.5514, 0.1161, -0.02495] + - [-0.48, 0.06606, 0.07847, 0.0137] + - [-0.1666, -0.01509, 0.01011, 0.01242] + - [-0.04149, 7.614e-03, -9.637e-03, -1.816e-03] + note: |- + Reaction index: Chemkin #1006; RMG #992 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(112); C6H6O(65), C8H10O(112); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(111) # Reaction 1005 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.76, -1.434, -0.5418, -0.06969] + - [21.95, 1.713, 0.03751, -1.082e-03] + - [-0.3108, 0.5204, 0.07044, -0.02541] + - [-0.548, 0.1298, 0.0683, 0.01078] + - [-0.2845, 0.0309, 0.01713, 0.01249] + - [-0.0955, 0.02313, -6.009e-03, 8.266e-06] + note: |- + Reaction index: Chemkin #1007; RMG #993 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(111); C6H6O(65), C8H10O(111); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(109) # Reaction 1006 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.19, -3.071, -0.6643, -0.03152] + - [21.8, 2.13, -0.05696, 9.878e-03] + - [-0.6257, 0.6426, 0.08474, -0.04162] + - [-0.6018, 0.1571, 0.08471, 4.3e-03] + - [-0.26, 0.05691, 0.0126, 0.01356] + - [-0.09441, 0.04552, -0.01222, -1.585e-04] + note: |- + Reaction index: Chemkin #1008; RMG #994 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(109); C6H6O(65), C8H10O(109); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(133) # Reaction 1007 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.22, -1.278, -0.529, -0.05781] + - [22.51, 1.832, 0.03516, -0.01366] + - [-0.1154, 0.551, 0.09703, -0.02509] + - [-0.4408, 0.104, 0.07451, 0.01077] + - [-0.2656, 9.699e-03, 0.01431, 0.01182] + - [-0.1237, 0.0152, -7.694e-03, -1.052e-03] + note: |- + Reaction index: Chemkin #1009; RMG #995 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(133); C6H6O(65), C8H10O(133); +- equation: C2H4(30) + C6H6O(65) <=> C2H3(92) + C6H7O(39) # Reaction 1008 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.51, -1.465, -0.3185, -0.04424] + - [24.61, 1.293, 0.1343, -0.01687] + - [0.3466, 0.2559, 0.1266, 0.01118] + - [-0.1889, -0.09148, 0.04292, 0.02357] + - [-0.07069, -0.07641, -0.01439, 0.01063] + - [2.283e-03, -1.105e-03, -0.01794, -3.164e-03] + note: |- + Reaction index: Chemkin #1010; RMG #996 + Library reaction: restart + Flux pairs: C6H6O(65), C6H7O(39); C2H4(30), C2H3(92); +- equation: C8H10O(84) <=> C2H3(92) + C6H7O(39) # Reaction 1009 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.78, -2.429, -0.3333, 0.05301] + - [30.34, 2.019, -0.2054, -0.02792] + - [-0.3651, 0.7414, 0.07989, -0.03383] + - [-0.5376, 0.1259, 0.08181, 9.626e-04] + - [-0.1838, -1.926e-03, 0.01752, 5.193e-03] + - [-0.03855, 0.02111, -8.115e-03, -2.506e-03] + note: |- + Reaction index: Chemkin #1011; RMG #997 + Library reaction: restart + Flux pairs: C8H10O(84), C2H3(92); C8H10O(84), C6H7O(39); +- equation: C8H10O(95) <=> C2H3(92) + C6H7O(39) # Reaction 1010 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.49, -1.25, -0.2961, 8.196e-03] + - [24.73, 1.158, -0.1241, -6.695e-03] + - [-0.763, 0.4639, 0.02097, -0.0384] + - [-0.6093, 0.1764, 0.06019, -4.352e-03] + - [-0.2956, 0.07289, 0.02728, 9.117e-03] + - [-0.09644, 0.03782, 5.613e-04, 3.478e-03] + note: |- + Reaction index: Chemkin #1012; RMG #998 + Library reaction: restart + Flux pairs: C8H10O(95), C2H3(92); C8H10O(95), C6H7O(39); +- equation: C8H10O(109) <=> C2H3(92) + C6H7O(39) # Reaction 1011 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.92, -3.071, -0.4379, 0.01237] + - [27.02, 1.531, -0.1724, 0.02847] + - [-0.5961, 0.5368, 2.487e-03, -0.04715] + - [-0.4913, 0.1917, 0.0631, -5.345e-03] + - [-0.2119, 0.09039, 0.01884, 0.01248] + - [-0.07721, 0.05484, -9.503e-03, 3.219e-03] + note: |- + Reaction index: Chemkin #1013; RMG #999 + Library reaction: restart + Flux pairs: C8H10O(109), C2H3(92); C8H10O(109), C6H7O(39); +- equation: C8H10O(111) <=> C2H3(92) + C6H7O(39) # Reaction 1012 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.42, -1.338, -0.3207, -0.02827] + - [25.44, 1.242, -0.06811, 8.293e-03] + - [-0.6904, 0.4685, 5.436e-03, -0.03549] + - [-0.5863, 0.1811, 0.0568, 1.429e-03] + - [-0.2897, 0.06818, 0.02859, 0.01213] + - [-0.09766, 0.03227, -2.855e-04, 3.622e-03] + note: |- + Reaction index: Chemkin #1014; RMG #1000 + Library reaction: restart + Flux pairs: C8H10O(111), C2H3(92); C8H10O(111), C6H7O(39); +- equation: C8H10O(127) <=> C2H3(92) + C6H7O(39) # Reaction 1013 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.83, -2.342, -0.3807, 0.05856] + - [29.2, 2.004, -0.2156, -0.03892] + - [-0.1791, 0.6537, 0.08614, -0.03686] + - [-0.4424, 0.1072, 0.06742, 2.019e-03] + - [-0.1755, 0.04163, 1.736e-03, 2.18e-03] + - [-0.06274, 0.06079, -8.609e-03, -7.441e-03] + note: |- + Reaction index: Chemkin #1015; RMG #1001 + Library reaction: restart + Flux pairs: C8H10O(127), C2H3(92); C8H10O(127), C6H7O(39); +- equation: C8H10O(133) <=> C2H3(92) + C6H7O(39) # Reaction 1014 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.99, -1.147, -0.3036, -4.598e-03] + - [15.9, 1.359, -0.1019, -0.01122] + - [-0.4422, 0.5292, 0.03143, -0.03832] + - [-0.4529, 0.1742, 0.06537, 1.022e-04] + - [-0.2683, 0.05298, 0.02603, 0.01174] + - [-0.1258, 0.02465, -2.42e-03, 2.917e-03] + note: |- + Reaction index: Chemkin #1016; RMG #1002 + Library reaction: restart + Flux pairs: C8H10O(133), C2H3(92); C8H10O(133), C6H7O(39); +- equation: C8H10O(138) <=> C2H3(92) + C6H7O(39) # Reaction 1015 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.73, 0.4104, -0.1482, 0.02399] + - [24.78, 0.5082, -0.1328, -7.238e-03] + - [-0.3237, 0.2034, -0.01695, -0.01583] + - [-0.1315, 0.04658, 0.02218, -6.439e-03] + - [-0.06199, 0.01073, 0.01923, -1.022e-03] + - [-0.04715, 0.02112, 7.136e-03, -9.356e-04] + note: |- + Reaction index: Chemkin #1017; RMG #1003 + Library reaction: restart + Flux pairs: C8H10O(138), C2H3(92); C8H10O(138), C6H7O(39); +- equation: C8H10O(138) <=> C8H10O(112) # Reaction 1016 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.42, 0.1547, -0.2761, -0.03703] + - [17.09, 0.9211, -0.08984, 0.04305] + - [-0.02798, 0.37, -0.09083, -4.758e-03] + - [-0.09739, 0.2046, 0.01086, -0.01534] + - [-0.02989, 0.09272, 0.03689, -1.872e-03] + - [-0.04456, 0.03675, 0.01406, 3.366e-03] + note: |- + Reaction index: Chemkin #1018; RMG #1004 + Library reaction: restart + Flux pairs: C8H10O(138), C8H10O(112); +- equation: C5H5O(139) <=> C5H5O(25) # Reaction 1017 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.068, -1.018, -0.2956, 0.04275] + - [8.297, 1.333, -0.2811, -0.02014] + - [-0.2252, 0.625, -0.04223, -0.04365] + - [-0.1037, 0.2208, 0.02609, -0.0167] + - [-0.02976, 0.05928, 0.02016, 2.734e-03] + - [-0.02333, 0.01087, 6.889e-03, 5.738e-03] + note: |- + Reaction index: Chemkin #1019; RMG #1005 + Library reaction: restart + Flux pairs: C5H5O(139), C5H5O(25); +- equation: C5H5O(139) <=> C5H5O(46) # Reaction 1018 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6864, 0.4111, -0.127, 0.0209] + - [7.597, 0.6442, -0.1612, 6.038e-03] + - [-0.2678, 0.4092, -0.06868, -0.01291] + - [-0.1976, 0.2247, -0.01652, -0.01297] + - [-0.1189, 0.1088, 3.882e-03, -7.078e-03] + - [-0.06469, 0.04599, 7.977e-03, -2.204e-03] + note: |- + Reaction index: Chemkin #1020; RMG #1006 + Library reaction: restart + Flux pairs: C5H5O(139), C5H5O(46); +- equation: C5H5O(139) <=> C5H5O(48) # Reaction 1019 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.67, 0.3529, -0.6658, 0.06986] + - [15.1, 1.872, -0.07067, -0.133] + - [-0.1555, 0.2283, 0.1586, -0.02018] + - [-0.07743, 0.06543, 0.05328, 0.01302] + - [-0.07555, 0.08696, -2.438e-03, 1.297e-04] + - [-0.08371, 0.05125, 4.202e-03, -3.481e-03] + note: |- + Reaction index: Chemkin #1021; RMG #1007 + Library reaction: restart + Flux pairs: C5H5O(139), C5H5O(48); +- equation: C5H5O(139) <=> C5H5O(50) # Reaction 1020 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.062, -0.06621, -0.3369, 0.0328] + - [8.135, 1.357, -0.1246, -0.03979] + - [-0.3716, 0.4059, -9.207e-03, -7.66e-04] + - [-0.1948, 0.1601, 7.115e-03, -6.026e-03] + - [-0.06718, 0.08469, 9.822e-03, -2.45e-03] + - [-0.02719, 0.04427, 3.694e-03, 5.149e-04] + note: |- + Reaction index: Chemkin #1022; RMG #1008 + Library reaction: restart + Flux pairs: C5H5O(139), C5H5O(50); +- equation: C5H5O(139) <=> CdCCdCCJdO(51) # Reaction 1021 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.4364, -0.2646, -0.3683, 0.01719] + - [7.742, 1.273, -0.09302, -0.02862] + - [-0.316, 0.3587, -0.01278, -4.862e-03] + - [-0.1112, 0.1468, 8.138e-04, -7.035e-03] + - [-0.05304, 0.08522, 5.933e-03, -2.312e-03] + - [-0.04687, 0.04631, 1.85e-03, 5.536e-04] + note: |- + Reaction index: Chemkin #1023; RMG #1009 + Library reaction: restart + Flux pairs: C5H5O(139), CdCCdCCJdO(51); +- equation: C8H10O(140) <=> C8H10O(94) # Reaction 1022 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.659, 0.2104, -0.3257, -0.05601] + - [0.7261, 1.046, -0.05347, 0.06917] + - [-0.3481, 0.4448, -0.08006, -0.01609] + - [-0.3305, 0.2808, 0.01789, -0.01205] + - [-0.1735, 0.1521, 0.03112, -9.557e-04] + - [-0.1046, 0.05734, 0.01361, -7.897e-04] + note: |- + Reaction index: Chemkin #1024; RMG #1010 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(94); +- equation: C8H10O(140) <=> C8H10O(109) # Reaction 1023 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.657, 2.224, -0.04575, 3.596e-03] + - [-0.7835, 0.4047, -0.0709, 2.867e-03] + - [-0.4272, 0.3051, -0.03696, -4.107e-03] + - [-0.2866, 0.1995, -9.568e-03, -6.528e-03] + - [-0.1861, 0.1137, 4.918e-03, -4.991e-03] + - [-0.1121, 0.05402, 9.566e-03, -2.359e-03] + note: |- + Reaction index: Chemkin #1025; RMG #1011 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(109); +- equation: C8H10O(140) <=> C8H10O(111) # Reaction 1024 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.047, 1.979, -0.1646, -0.04712] + - [0.01992, 0.4583, 5.76e-04, 0.02771] + - [-0.2504, 0.2497, -0.04584, 4.573e-04] + - [-0.2806, 0.2069, -4.921e-03, -1.635e-03] + - [-0.1788, 0.1332, 0.01085, -9.26e-04] + - [-0.09396, 0.06091, 8.526e-03, -2.403e-03] + note: |- + Reaction index: Chemkin #1026; RMG #1012 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(111); +- equation: C8H10O(140) <=> C8H10O(84) # Reaction 1025 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.35, -1.527, -0.5541, 0.05178] + - [7.028, 2.901, -0.07951, -0.04673] + - [-1.158, 0.6014, 0.1602, -0.04194] + - [-0.5938, -0.02601, 0.04513, 0.01959] + - [-0.07197, 0.03134, -0.03427, 5.48e-03] + - [4.164e-03, 0.09034, -0.01095, -7.621e-03] + note: |- + Reaction index: Chemkin #1027; RMG #1013 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(84); +- equation: C8H10O(140) <=> C8H10O(95) # Reaction 1026 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.109, 1.716, -0.1365, -0.1042] + - [0.7506, 0.6101, 0.04215, 0.08] + - [-0.1658, 0.376, -0.1193, 7.2e-03] + - [-0.3372, 0.266, -7.128e-03, -9.465e-03] + - [-0.2085, 0.1189, 0.03103, -2.432e-03] + - [-0.1012, 0.03574, 0.01478, 2.918e-04] + note: |- + Reaction index: Chemkin #1028; RMG #1014 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(95); +- equation: C8H10O(127) <=> C8H10O(140) # Reaction 1027 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.02, -0.9352, -0.4135, 8.009e-03] + - [28.14, 1.745, -0.2337, 0.02535] + - [-0.1378, 0.6845, -0.0237, -0.04971] + - [-0.3574, 0.2482, 0.06636, -0.0141] + - [-0.1535, 0.09333, 0.03115, 5.57e-03] + - [-0.09009, 0.03662, 1.212e-03, 3.23e-03] + note: |- + Reaction index: Chemkin #1029; RMG #1015 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(140); +- equation: C8H10O(140) <=> C8H10O(133) # Reaction 1028 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.649, 2.044, -0.1552, -0.04901] + - [1.08, 0.5853, 1.848e-03, 0.02723] + - [0.1802, 0.3511, -0.05649, -1.827e-03] + - [-0.1335, 0.2591, -5.631e-03, -5.885e-03] + - [-0.1813, 0.1362, 0.02047, -4.06e-03] + - [-0.1426, 0.04072, 0.01759, -1.968e-03] + note: |- + Reaction index: Chemkin #1030; RMG #1016 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(133); +- equation: C8H10O(140) <=> C8H10O(135) # Reaction 1029 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.675, 2.519, -0.06777, 3.345e-03] + - [0.427, 0.821, -0.07081, -5.191e-03] + - [-0.6574, 0.392, 0.02161, -0.01345] + - [-0.3255, 0.06854, 0.05032, -3.942e-03] + - [-0.1162, -0.04582, 0.0241, 6.831e-03] + - [-0.03786, -0.03202, -5.249e-03, 7.012e-03] + note: |- + Reaction index: Chemkin #1031; RMG #1017 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(135); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(140) # Reaction 1030 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.59, -2.576, -0.6594, -0.03239] + - [24.0, 2.628, -6.777e-03, -0.02085] + - [-0.5139, 0.7048, 0.1514, -0.0459] + - [-0.6072, 0.07172, 0.09689, 0.0125] + - [-0.1837, 1.216e-04, -2.282e-03, 0.01365] + - [-0.04332, 0.03223, -0.01724, -4.657e-03] + note: |- + Reaction index: Chemkin #1032; RMG #1018 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(140); C6H6O(65), C8H10O(140); +- equation: C8H10O(140) <=> C8H10O(138) # Reaction 1031 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.937, -1.354, -0.3848, -0.0325] + - [1.034, 1.563, -0.07817, 0.06525] + - [-0.7697, 0.5375, -0.01877, -0.03562] + - [-0.4668, 0.1885, 0.06034, -9.574e-03] + - [-0.1064, 0.07381, 0.02113, 0.01275] + - [-0.03368, 0.04596, -0.01411, 5.693e-03] + note: |- + Reaction index: Chemkin #1033; RMG #1019 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(138); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(135) # Reaction 1032 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.42, -3.717, -0.8051, -0.01214] + - [23.36, 3.169, 0.04414, -0.04172] + - [-0.7305, 0.5844, 0.1802, -0.0215] + - [-0.5072, -0.01332, 0.04667, 0.0195] + - [-0.06833, 0.0283, -0.02263, 9.113e-04] + - [-1.668e-03, 0.07534, -5.838e-03, -7.306e-03] + note: |- + Reaction index: Chemkin #1034; RMG #1020 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(135); C6H6O(65), C8H10O(135); +- equation: C8H10O(84) <=> C8H10O(135) # Reaction 1033 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.51, -2.377, -0.4531, 7.203e-03] + - [28.66, 2.372, -0.1651, 0.01935] + - [-0.5045, 0.6602, 0.0362, -0.03745] + - [-0.3472, 0.1086, 0.04562, 5.325e-03] + - [-0.01486, 0.04486, -3.799e-03, 1.044e-03] + - [-1.268e-04, 0.05489, -1.578e-03, -7.913e-03] + note: |- + Reaction index: Chemkin #1035; RMG #1021 + Library reaction: restart + Flux pairs: C8H10O(84), C8H10O(135); +- equation: C8H10O(94) <=> C8H10O(135) # Reaction 1034 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.65, -1.377, -0.3565, -0.04842] + - [23.53, 1.487, -0.09319, 0.0467] + - [-0.5537, 0.5367, -0.04134, -0.02697] + - [-0.3057, 0.1819, 0.03524, -4.056e-04] + - [-0.07433, 0.06192, 0.01189, 0.01201] + - [-0.03243, 0.0385, -0.01023, 1.681e-03] + note: |- + Reaction index: Chemkin #1036; RMG #1022 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(135); +- equation: C8H10O(95) <=> C8H10O(135) # Reaction 1035 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.53, 0.1934, -0.1604, -0.1013] + - [21.94, 1.206, -2.98e-05, 0.05561] + - [-0.7079, 0.5499, -0.05995, -9.409e-03] + - [-0.4551, 0.1729, 0.03949, 2.842e-03] + - [-0.1619, 8.305e-03, 0.02815, 0.01788] + - [-0.05202, 1.673e-03, -7.537e-03, 8.6e-03] + note: |- + Reaction index: Chemkin #1037; RMG #1023 + Library reaction: restart + Flux pairs: C8H10O(95), C8H10O(135); +- equation: C8H10O(111) <=> C8H10O(135) # Reaction 1036 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.25, 0.3995, -0.2076, -0.03961] + - [21.94, 1.029, -0.06411, 0.0197] + - [-0.81, 0.4777, -0.01859, -0.01485] + - [-0.471, 0.1756, 0.04584, -4.083e-03] + - [-0.1839, 0.03497, 0.03327, 8.295e-03] + - [-0.06453, 6.424e-03, 1.413e-03, 6.826e-03] + note: |- + Reaction index: Chemkin #1038; RMG #1024 + Library reaction: restart + Flux pairs: C8H10O(111), C8H10O(135); +- equation: C8H10O(127) <=> C8H10O(135) # Reaction 1037 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.84, -2.2, -0.4981, 0.0242] + - [27.52, 2.349, -0.1611, -1.209e-03] + - [-0.4577, 0.605, 0.04767, -0.03239] + - [-0.3072, 0.1105, 0.02547, 8.638e-03] + - [-0.02833, 0.08375, -0.01767, -2.367e-04] + - [-0.02463, 0.08203, -3.044e-03, -8.195e-03] + note: |- + Reaction index: Chemkin #1039; RMG #1025 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(135); +- equation: C8H10O(133) <=> C8H10O(135) # Reaction 1038 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.601, 0.5263, -0.193, -0.04447] + - [12.6, 1.237, -0.04814, 0.01716] + - [-0.4641, 0.5614, -0.01021, -0.01475] + - [-0.2867, 0.1754, 0.04637, -3.913e-04] + - [-0.1358, 0.02019, 0.02414, 0.01179] + - [-0.08499, 7.7e-03, -7.705e-03, 6.411e-03] + note: |- + Reaction index: Chemkin #1040; RMG #1026 + Library reaction: restart + Flux pairs: C8H10O(133), C8H10O(135); +- equation: C8H10O(135) <=> C8H10O(112) # Reaction 1039 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.61, 0.3028, -0.1781, -0.03709] + - [26.91, 0.9621, -0.0888, 0.03512] + - [-0.07673, 0.5932, -0.09922, -7.529e-03] + - [-0.2302, 0.3299, -5.752e-03, -0.013] + - [-0.109, 0.1129, 0.02812, -3.993e-03] + - [-0.04988, 8.736e-03, 0.0141, 3.373e-03] + note: |- + Reaction index: Chemkin #1041; RMG #1027 + Library reaction: restart + Flux pairs: C8H10O(135), C8H10O(112); +- equation: C8H10O(138) <=> C8H10O(135) # Reaction 1040 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.33, -2.898, -0.4749, -0.01107] + - [23.68, 2.051, -0.1917, 0.05853] + - [-0.7826, 0.6474, -0.01014, -0.03975] + - [-0.3321, 0.106, 0.07942, -1.434e-03] + - [0.01046, 3.788e-03, 0.02266, 0.01753] + - [0.01101, 0.03717, -0.0162, 3.458e-03] + note: |- + Reaction index: Chemkin #1042; RMG #1028 + Library reaction: restart + Flux pairs: C8H10O(138), C8H10O(135); +- equation: C8H10O(135) <=> C2H3(92) + C6H7O(39) # Reaction 1041 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.19, -4.282, -0.4554, 0.02619] + - [31.27, 2.392, -0.1501, 4.679e-03] + - [-0.8306, 0.6844, 0.05473, -0.04352] + - [-0.6228, 0.111, 0.04488, 6.882e-03] + - [-0.1132, 0.05542, -0.01328, 6.347e-03] + - [4.887e-03, 0.06635, -7.692e-03, -4.564e-03] + note: |- + Reaction index: Chemkin #1043; RMG #1029 + Library reaction: restart + Flux pairs: C8H10O(135), C2H3(92); C8H10O(135), C6H7O(39); +- equation: C8H10O(140) <=> C8H10O(112) # Reaction 1042 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.8952, 2.13, -0.1509, -0.04565] + - [1.095, 0.7065, -6.573e-03, 0.02695] + - [-8.713e-03, 0.4152, -0.05832, -8.376e-03] + - [-0.1977, 0.2643, 6.632e-03, -0.01164] + - [-0.1152, 0.1078, 0.03332, -4.44e-03] + - [-0.0685, 0.01232, 0.02176, 1.637e-03] + note: |- + Reaction index: Chemkin #1044; RMG #1030 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(112); +- equation: C8H10O(140) <=> C2H3(92) + C6H7O(39) # Reaction 1043 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.231, -2.453, -0.4195, 0.01603] + - [6.088, 2.182, -0.1011, -2.355e-03] + - [-0.9115, 0.6042, 0.07587, -0.04988] + - [-0.6402, 0.09714, 0.05702, 4.71e-03] + - [-0.1469, 0.062, -9.131e-03, 7.372e-03] + - [-0.02045, 0.07337, -6.58e-03, -4.875e-03] + note: |- + Reaction index: Chemkin #1045; RMG #1031 + Library reaction: restart + Flux pairs: C8H10O(140), C2H3(92); C8H10O(140), C6H7O(39); +- equation: PC4H9O2(90) <=> C4H8OOH1-4(141) # Reaction 1044 + rate-constant: {A: 1.233e+06, b: 1.5, Ea: 20.0} + note: |- + Reaction index: Chemkin #1046; RMG #1032 + Library reaction: CurranPentane + Flux pairs: PC4H9O2(90), C4H8OOH1-4(141); +- equation: C4H8OOH1-4(141) <=> C4H8OOH1-3(93) # Reaction 1045 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.003, 0.499, -0.1243, 0.01721] + - [10.84, 0.7852, -0.1509, 9.327e-06] + - [-0.3252, 0.4541, -0.03753, -0.02217] + - [-0.2172, 0.2179, 7.859e-03, -0.01554] + - [-0.122, 0.1002, 7.919e-03, -2.976e-03] + - [-0.06524, 0.04743, 1.981e-03, 1.376e-03] + note: |- + Reaction index: Chemkin #1047; RMG #1033 + Library reaction: restart + Flux pairs: C4H8OOH1-4(141), C4H8OOH1-3(93); +- equation: C7H8O(58) <=> C2H3(92) + CdCCdCCJdO(51) # Reaction 1046 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.71, 0.7594, -0.4251, -0.04549] + - [31.63, 0.5087, 0.08306, -0.03861] + - [-0.3263, 0.1253, 0.03606, 0.01181] + - [-0.1996, -0.01897, 0.01659, 4.918e-03] + - [-0.1698, 0.01764, 8.202e-03, -6.875e-04] + - [-0.1111, 0.02784, 2.968e-03, -6.333e-04] + note: |- + Reaction index: Chemkin #1048; RMG #1034 + Library reaction: restart + Flux pairs: C7H8O(58), C2H3(92); C7H8O(58), CdCCdCCJdO(51); +- equation: C2H3(92) + 2BF_radical_0(2) <=> C2H4(30) + C8H10O(127) # Reaction 1047 + rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1049; RMG #1035 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3(92) + 2BF_radical_1(4) <=> C2H4(30) + C8H10O(127) # Reaction 1048 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1050; RMG #1036 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); C2H3(92), C2H4(30); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C6H8O(142) <=> C6H8O(125) # Reaction 1049 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.545, 1.146, -0.2492, 0.01564] + - [0.4338, 1.296, -0.09561, -0.06059] + - [-0.2091, 0.5299, 0.02968, -0.019] + - [-0.3124, 0.1527, 0.03324, 5.685e-03] + - [-0.1828, 0.0194, 0.01663, 5.686e-03] + - [-0.07265, -0.01506, 6.981e-03, 1.491e-03] + note: |- + Reaction index: Chemkin #1051; RMG #1037 + Library reaction: restart + Flux pairs: C6H8O(142), C6H8O(125); +- equation: C6H8O(142) <=> CH3(29) + C5H5O(25) # Reaction 1050 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.654, -0.2904, -0.2987, -2.111e-03] + - [3.231, 1.576, -7.501e-03, -0.06866] + - [-0.04981, 0.4622, 0.06653, -4.579e-03] + - [-0.4112, 0.03989, 0.04606, 5.151e-03] + - [-0.2187, -0.06042, 0.02913, 5.421e-03] + - [-0.07764, -0.04926, 8.019e-03, 6.716e-03] + note: |- + Reaction index: Chemkin #1052; RMG #1038 + Library reaction: restart + Flux pairs: C6H8O(142), CH3(29); C6H8O(142), C5H5O(25); +- equation: C6H8O(142) <=> C6H8O(104) # Reaction 1051 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.825, 1.468, -0.2675, 5.363e-03] + - [1.346, 1.584, -0.05934, -0.0695] + - [-0.1673, 0.5424, 0.0625, -0.01106] + - [-0.4396, 0.09595, 0.04445, 8.626e-03] + - [-0.2519, -0.03557, 0.0233, 4.643e-03] + - [-0.08945, -0.04944, 9.764e-03, 3.019e-03] + note: |- + Reaction index: Chemkin #1053; RMG #1039 + Library reaction: restart + Flux pairs: C6H8O(142), C6H8O(104); +- equation: C6H8O(142) <=> C6H8O(123) # Reaction 1052 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.301, 1.303, -0.2589, 0.01039] + - [1.38, 1.457, -0.08302, -0.06615] + - [0.1284, 0.5561, 0.04507, -0.01567] + - [-0.3983, 0.1359, 0.03927, 7.766e-03] + - [-0.3423, -3.241e-03, 0.01962, 5.24e-03] + - [-0.1587, -0.03246, 8.406e-03, 1.616e-03] + note: |- + Reaction index: Chemkin #1054; RMG #1040 + Library reaction: restart + Flux pairs: C6H8O(142), C6H8O(123); +- equation: C6H8O(142) <=> C6H8O(126) # Reaction 1053 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.242, 1.307, -0.2593, 0.01026] + - [1.486, 1.46, -0.08261, -0.06626] + - [0.1347, 0.5559, 0.04547, -0.01556] + - [-0.4184, 0.1351, 0.0394, 7.797e-03] + - [-0.347, -3.928e-03, 0.01971, 5.212e-03] + - [-0.1541, -0.0329, 8.454e-03, 1.629e-03] + note: |- + Reaction index: Chemkin #1055; RMG #1041 + Library reaction: restart + Flux pairs: C6H8O(142), C6H8O(126); +- equation: C6H8O(142) <=> C6H8O(132) # Reaction 1054 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.171, 1.008, -0.4144, -0.04099] + - [1.486, 1.616, 9.098e-04, -0.04477] + - [-0.01337, 0.4927, 0.0223, -0.01464] + - [-0.4212, 0.1175, 0.03026, 4.746e-03] + - [-0.3311, 0.01398, 0.02826, 7.018e-03] + - [-0.1613, -0.01638, 0.01686, 4.285e-03] + note: |- + Reaction index: Chemkin #1056; RMG #1042 + Library reaction: restart + Flux pairs: C6H8O(142), C6H8O(132); +- equation: C6H8O(142) <=> C6H8O(134) # Reaction 1055 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.41, 2.292, -0.04401, -1.636e-05] + - [-0.9261, 0.5224, -0.06924, -1.122e-03] + - [-0.515, 0.3651, -0.03171, -4.937e-03] + - [-0.3057, 0.1904, 1.957e-03, -6.006e-03] + - [-0.1536, 0.06161, 0.0166, -3.313e-03] + - [-0.06056, -1.439e-03, 0.01395, 3.267e-04] + note: |- + Reaction index: Chemkin #1057; RMG #1043 + Library reaction: restart + Flux pairs: C6H8O(142), C6H8O(134); +- equation: hydroperoxyl(17) + C6H6O(65) <=> hydroperoxyl(17) + C6H6O(66) # Reaction 1056 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.24, -2.503e-05, -1.747e-05, -9.86e-06] + - [26.64, -1.789e-05, -1.248e-05, -7.047e-06] + - [0.2936, -1.466e-05, -1.023e-05, -5.775e-06] + - [0.03968, -6.193e-06, -4.321e-06, -2.439e-06] + - [-0.01393, -2.318e-06, -1.617e-06, -9.127e-07] + - [-0.01889, -3.888e-07, -2.712e-07, -1.53e-07] + note: |- + Reaction index: Chemkin #1058; RMG #1044 + Library reaction: restart + Flux pairs: C6H6O(65), C6H6O(66); hydroperoxyl(17), hydroperoxyl(17); +- equation: C2H3(92) + C7H9O(40) <=> C2H4(30) + C7H8O(58) # Reaction 1057 + rate-constant: {A: 2.42e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1059; RMG #1045 + Library reaction: restart + Flux pairs: C7H9O(40), C7H8O(58); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_N-Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H10O(84) <=> C8H10O(128) # Reaction 1058 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.92, -0.8042, -0.4464, 0.02472] + - [30.78, 1.726, -0.2284, 4.059e-03] + - [0.09103, 0.632, 0.03491, -0.03668] + - [-0.4103, 0.193, 0.08056, -7.298e-03] + - [-0.2205, 0.07041, 0.03608, 1.368e-03] + - [-0.08427, 0.03597, 4.785e-03, -5.699e-04] + note: |- + Reaction index: Chemkin #1060; RMG #1046 + Library reaction: restart + Flux pairs: C8H10O(84), C8H10O(128); +- equation: C8H10O(84) <=> C8H10O(129) # Reaction 1059 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.79, -0.5483, -0.4673, 0.0224] + - [30.73, 2.031, -0.2127, -9.302e-03] + - [-0.2058, 0.6985, 0.07933, -0.03998] + - [-0.4372, 0.159, 0.1039, -4.172e-03] + - [-0.1532, 0.0354, 0.03675, 3.171e-03] + - [-0.05098, 0.02442, -1.943e-03, -7.945e-04] + note: |- + Reaction index: Chemkin #1061; RMG #1047 + Library reaction: restart + Flux pairs: C8H10O(84), C8H10O(129); +- equation: C8H10O(84) <=> C8H10O(130) # Reaction 1060 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.59, -0.6498, -0.4599, 0.02349] + - [31.85, 1.914, -0.2214, -3.596e-03] + - [0.04352, 0.6773, 0.06057, -0.03867] + - [-0.4844, 0.1753, 0.09515, -5.478e-03] + - [-0.1753, 0.04946, 0.03728, 2.465e-03] + - [-0.03429, 0.02829, 9.98e-04, -6.77e-04] + note: |- + Reaction index: Chemkin #1062; RMG #1048 + Library reaction: restart + Flux pairs: C8H10O(84), C8H10O(130); +- equation: C8H10O(84) <=> C8H10O(131) # Reaction 1061 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.06, -0.672, -0.458, 0.02367] + - [31.95, 1.888, -0.2228, -2.405e-03] + - [0.2235, 0.6722, 0.05664, -0.03838] + - [-0.461, 0.1786, 0.09315, -5.746e-03] + - [-0.2194, 0.05252, 0.03727, 2.317e-03] + - [-0.06728, 0.0292, 1.604e-03, -6.542e-04] + note: |- + Reaction index: Chemkin #1063; RMG #1049 + Library reaction: restart + Flux pairs: C8H10O(84), C8H10O(131); +- equation: C8H10O(84) <=> C2H3(92) + C6H7O(36) # Reaction 1062 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.5, -1.475, -0.5241, 0.06216] + - [36.02, 2.286, -7.782e-03, -0.1041] + - [-0.2164, 0.5655, 0.1935, -0.02059] + - [-0.4389, 0.02484, 0.1027, 0.0138] + - [-0.1288, -5.996e-03, 0.01213, 7.015e-03] + - [-0.02664, 0.0294, -0.0135, -1.626e-03] + note: |- + Reaction index: Chemkin #1064; RMG #1050 + Library reaction: restart + Flux pairs: C8H10O(84), C2H3(92); C8H10O(84), C6H7O(36); +- equation: C7H8O(101) <=> C2H3(92) + CdCCdCCJdO(51) # Reaction 1063 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.61, 1.3, -0.3037, -0.06891] + - [32.26, 0.1591, 0.06105, 0.01018] + - [-0.1524, 0.3771, 0.11, -5.18e-03] + - [-0.05293, -4.016e-03, 0.01462, 9.502e-03] + - [-0.05636, -0.07128, -6.272e-03, 8.369e-03] + - [-0.06197, -0.01519, -0.01108, -2.456e-03] + note: |- + Reaction index: Chemkin #1065; RMG #1051 + Library reaction: restart + Flux pairs: C7H8O(101), C2H3(92); C7H8O(101), CdCCdCCJdO(51); +- equation: C5H4O3(143) <=> C5H4O3(81) # Reaction 1064 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.516, 2.001, -0.08385, -0.01053] + - [2.113, 0.3836, 0.01898, 0.01579] + - [-0.5885, 0.1389, -0.04624, -7.032e-04] + - [-0.1621, 0.1048, -0.01892, -2.597e-03] + - [-0.123, 0.05177, -3.219e-03, -1.06e-03] + - [-0.0915, 0.01474, 2.325e-03, 9.806e-05] + note: |- + Reaction index: Chemkin #1066; RMG #1052 + Library reaction: restart + Flux pairs: C5H4O3(143), C5H4O3(81); +- equation: C5H4O3(82) <=> C5H4O3(143) # Reaction 1065 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.164, 3.019, 5.83e-03, -0.02433] + - [-0.544, -0.09693, -0.1843, 0.05317] + - [0.06971, 0.4823, -0.08984, -0.04542] + - [-0.2427, 0.1916, 0.1077, -8.324e-03] + - [-0.2829, -0.07844, 0.03999, 0.02946] + - [-0.1525, -0.06645, -0.02218, 1.647e-03] + note: |- + Reaction index: Chemkin #1067; RMG #1053 + Library reaction: restart + Flux pairs: C5H4O3(82), C5H4O3(143); +- equation: C5H4O3(143) <=> C5H4O3(86) # Reaction 1066 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.374, 3.085, -0.2383, -0.03526] + - [1.836, -0.1297, 0.1233, 0.02463] + - [-0.3247, -0.1629, -0.01568, 0.02304] + - [-4.23e-03, 0.08582, -0.02563, 2.698e-03] + - [-0.08094, 0.1397, -0.01945, -7.568e-03] + - [-0.1037, 0.08524, -5.056e-03, -8.491e-03] + note: |- + Reaction index: Chemkin #1068; RMG #1054 + Library reaction: restart + Flux pairs: C5H4O3(143), C5H4O3(86); +- equation: O2(16) + C6H7O(39) <=> C6H7O3(144) # Reaction 1067 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.91, 1.408, -0.1418, -6.779e-03] + - [-1.589, 0.6732, 0.1304, -8.167e-03] + - [-0.3203, -0.0325, 0.02661, 0.01394] + - [-3.512e-03, -0.04639, -0.01351, 7.825e-04] + - [-0.01404, -4.705e-03, -3.539e-03, -8.406e-04] + - [-0.03536, -3.638e-04, 5.171e-04, 3.583e-04] + note: |- + Reaction index: Chemkin #1069; RMG #1055 + Library reaction: restart + Flux pairs: O2(16), C6H7O3(144); C6H7O(39), C6H7O3(144); +- equation: O2(16) + C6H7O(39) <=> C6H7O3(144) # Reaction 1068 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.84, -0.01255, -8.199e-03, -4.14e-03] + - [21.52, 3.412e-03, 1.64e-03, 3.063e-04] + - [-1.234, 8.781e-04, 9.333e-04, 7.756e-04] + - [-0.3359, 2.374e-03, 1.473e-03, 6.84e-04] + - [-0.1276, -1.09e-05, 3.268e-05, 4.563e-05] + - [-0.04916, -6.271e-04, -4.259e-04, -2.269e-04] + note: |- + Reaction index: Chemkin #1070; RMG #1056 + Library reaction: restart + Flux pairs: O2(16), C6H7O3(144); C6H7O(39), C6H7O3(144); +- equation: hydroperoxyl(17) + C5H5O(25) <=> H_rad(19) + C5H5O3(38) # Reaction 1069 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.43, -0.1099, -0.06968, -0.03244] + - [17.99, 0.095, 0.05867, 0.02567] + - [0.6687, 0.01741, 0.01172, 6.14e-03] + - [0.1419, -5.401e-03, -2.774e-03, -6.247e-04] + - [0.02454, -3.184e-03, -2.004e-03, -9.025e-04] + - [4.384e-03, -6.63e-04, -5.28e-04, -3.494e-04] + note: |- + Reaction index: Chemkin #1071; RMG #1057 + Library reaction: restart + Flux pairs: C5H5O(25), C5H5O3(38); hydroperoxyl(17), H_rad(19); +- equation: C8H10O(145) <=> C8H10O(94) # Reaction 1070 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.404, 1.206, -0.2843, -0.06376] + - [3.23, 0.9636, 0.124, 0.01649] + - [-0.6035, 0.1228, -0.01324, 0.01108] + - [-0.1322, 0.1047, -6.361e-03, 4.432e-03] + - [-0.09428, 0.09564, 2.975e-03, 3.812e-03] + - [-0.09686, 0.05219, -2.079e-03, 1.343e-04] + note: |- + Reaction index: Chemkin #1072; RMG #1058 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(94); +- equation: C8H10O(145) <=> C8H10O(109) # Reaction 1071 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.354, 1.095, -0.3073, -0.06558] + - [3.256, 0.9378, 0.1501, 0.01355] + - [-0.5988, 0.08495, 5.773e-03, 0.01755] + - [-0.1258, 0.08448, 2.439e-03, 6.907e-03] + - [-0.08766, 0.09138, 7.58e-03, 5.903e-03] + - [-0.09385, 0.05399, -1.488e-03, 2.586e-03] + note: |- + Reaction index: Chemkin #1073; RMG #1059 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(109); +- equation: C8H10O(145) <=> C8H10O(111) # Reaction 1072 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.298, 2.873, -0.2508, -0.08715] + - [3.035, 0.6772, 0.2398, -0.01421] + - [-0.5149, -0.06202, 0.05976, 0.01258] + - [-0.176, -7.689e-03, 0.02642, 0.01231] + - [-0.1476, 0.03128, 0.01464, 0.01343] + - [-0.09567, 0.01857, -4.632e-03, 9.851e-03] + note: |- + Reaction index: Chemkin #1074; RMG #1060 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(111); +- equation: C8H10O(145) <=> C8H10O(84) # Reaction 1073 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.94, -0.2677, -0.4138, 0.02647] + - [16.76, 2.154, -0.04996, -0.04329] + - [-1.003, 0.5344, 0.1331, -0.03723] + - [-0.5619, -3.412e-03, 0.06428, 0.01868] + - [-0.2124, -0.01297, -0.0132, 0.01255] + - [-0.08717, 0.04976, -0.01637, -3.708e-03] + note: |- + Reaction index: Chemkin #1075; RMG #1061 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(84); +- equation: C8H10O(145) <=> C8H10O(95) # Reaction 1074 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.196, 2.874, -0.1782, -0.0976] + - [3.058, 0.6132, 0.2386, -2.385e-03] + - [-0.5344, -0.02397, 0.02094, 0.02648] + - [-0.2034, 0.02233, 1.3e-03, 0.02052] + - [-0.1575, 0.03647, 4.611e-03, 0.01315] + - [-0.09613, 0.01941, -8.418e-03, 6.323e-03] + note: |- + Reaction index: Chemkin #1076; RMG #1062 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(95); +- equation: C8H10O(127) <=> C8H10O(145) # Reaction 1075 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.24, 0.4572, -0.2667, -0.0135] + - [26.3, 0.9142, -0.1731, 0.02033] + - [0.09925, 0.4553, -0.08785, -0.01764] + - [-0.1458, 0.2528, -3.131e-03, -8.953e-03] + - [-0.1807, 0.124, 0.01872, -4.406e-03] + - [-0.1471, 0.04593, 0.01576, -3.11e-03] + note: |- + Reaction index: Chemkin #1077; RMG #1063 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(145); +- equation: C8H10O(145) <=> C8H10O(133) # Reaction 1076 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.358, 2.09, -0.1121, -0.01312] + - [1.843, 1.24, 0.1205, -9.284e-03] + - [-1.196, 0.346, 0.01887, -1.119e-03] + - [-0.4029, 0.1476, -6.941e-03, -2.15e-03] + - [-0.1725, 0.05634, -6.976e-03, 9.602e-05] + - [-0.06386, -5.697e-05, -7.062e-03, 1.121e-03] + note: |- + Reaction index: Chemkin #1078; RMG #1064 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(133); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(145) # Reaction 1077 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.22, -1.278, -0.529, -0.05781] + - [22.51, 1.832, 0.03516, -0.01366] + - [-0.1154, 0.551, 0.09703, -0.02509] + - [-0.4408, 0.104, 0.07451, 0.01077] + - [-0.2656, 9.7e-03, 0.01431, 0.01182] + - [-0.1237, 0.0152, -7.694e-03, -1.052e-03] + note: |- + Reaction index: Chemkin #1079; RMG #1065 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(145); C6H6O(65), C8H10O(145); +- equation: C8H10O(145) <=> C8H10O(138) # Reaction 1078 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.656, -0.4167, -0.2886, -0.05196] + - [4.581, 1.209, 0.08661, 0.03733] + - [-0.4201, 0.224, -0.03898, 9.77e-03] + - [-0.1435, 0.1569, 8.137e-03, -5.535e-03] + - [-0.1304, 0.1024, 0.03198, -4.02e-03] + - [-0.139, 0.03691, 0.01813, -1.405e-03] + note: |- + Reaction index: Chemkin #1080; RMG #1066 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(138); +- equation: C8H10O(145) <=> C8H10O(135) # Reaction 1079 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.604, 0.5314, -0.1966, -0.04257] + - [12.6, 1.246, -0.05384, 0.02021] + - [-0.4663, 0.5653, -0.01288, -0.01334] + - [-0.2868, 0.1756, 0.04624, -3.357e-04] + - [-0.1351, 0.01907, 0.02494, 0.01135] + - [-0.08457, 6.939e-03, -7.148e-03, 6.091e-03] + note: |- + Reaction index: Chemkin #1081; RMG #1067 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(135); +- equation: C8H10O(140) <=> C8H10O(145) # Reaction 1080 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.649, 2.044, -0.1552, -0.04901] + - [1.08, 0.5853, 1.848e-03, 0.02723] + - [0.1802, 0.3511, -0.05649, -1.827e-03] + - [-0.1335, 0.2591, -5.631e-03, -5.885e-03] + - [-0.1813, 0.1362, 0.02047, -4.06e-03] + - [-0.1426, 0.04072, 0.01759, -1.968e-03] + note: |- + Reaction index: Chemkin #1082; RMG #1068 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(145); +- equation: C8H10O(145) <=> C8H10O(112) # Reaction 1081 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.4647, 3.366, -0.1015, -0.01267] + - [3.267, 0.5919, 0.09319, -0.01125] + - [-0.2631, -0.04996, 0.01463, 1.096e-03] + - [0.1229, -0.05899, -0.01303, 2.309e-04] + - [0.07877, -4.557e-03, -0.01318, 2.783e-03] + - [0.01143, 0.02029, -0.01101, 3.568e-03] + note: |- + Reaction index: Chemkin #1083; RMG #1069 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(112); +- equation: C8H10O(145) <=> C2H3(92) + C6H7O(39) # Reaction 1082 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.38, -1.093, -0.2759, -4.501e-03] + - [15.26, 1.405, -0.05381, -9.126e-03] + - [-0.7907, 0.4835, 0.05025, -0.03185] + - [-0.5585, 0.1122, 0.05116, 5.544e-03] + - [-0.2616, 0.03237, 3.149e-03, 0.01123] + - [-0.1011, 0.03741, -0.01177, -4.771e-04] + note: |- + Reaction index: Chemkin #1084; RMG #1070 + Library reaction: restart + Flux pairs: C8H10O(145), C2H3(92); C8H10O(145), C6H7O(39); +- equation: C2H4(30) + C6H8O(125) <=> CH3(29) + C7H9O(40) # Reaction 1083 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.68, -0.4037, -0.2015, -0.05133] + - [21.49, 0.3276, 0.146, 0.02177] + - [-0.1987, 0.08381, 0.05301, 0.02205] + - [-0.2187, 7.839e-03, 9.749e-03, 8.159e-03] + - [-0.09994, -0.0104, -4.327e-03, 1.934e-04] + - [-0.02987, -8.993e-03, -5.268e-03, -1.882e-03] + note: |- + Reaction index: Chemkin #1085; RMG #1071 + Library reaction: restart + Flux pairs: C6H8O(125), C7H9O(40); C2H4(30), CH3(29); +- equation: hydroperoxyl(17) + C3H3(146) => OH_rad(18) + CO(67) + C2H3(92) # Reaction 1084 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1086; RMG #1072 + Library reaction: CurranPentane + Flux pairs: C3H3(146), C2H3(92); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CO(67); +- equation: OH_rad(18) + C3H3(146) <=> CO(67) + C2H4(30) # Reaction 1085 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1087; RMG #1073 + Library reaction: CurranPentane + Flux pairs: C3H3(146), C2H4(30); OH_rad(18), CO(67); +- equation: C5H5O(25) <=> CHCHO(59) + C3H3(146) # Reaction 1086 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.68, 1.466, -0.2557, -0.06587] + - [36.57, 0.02701, 2.994e-03, -2.78e-03] + - [0.1675, 0.05494, 0.02145, -2.886e-03] + - [-0.1175, 0.06585, 0.02383, -9.273e-04] + - [-0.1235, 0.02989, 0.01186, 2.208e-03] + - [-0.09862, 5.331e-03, 4.395e-03, 3.585e-03] + note: |- + Reaction index: Chemkin #1088; RMG #1074 + Library reaction: restart + Flux pairs: C5H5O(25), CHCHO(59); C5H5O(25), C3H3(146); +- equation: C5H5O(46) <=> CHCHO(59) + C3H3(146) # Reaction 1087 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.63, 1.919, -0.05288, -0.02634] + - [24.74, 0.04112, 0.02617, 0.0122] + - [-0.2173, -5.996e-03, -3.129e-03, -7.201e-04] + - [-0.2003, 4.802e-03, 3.128e-03, 1.546e-03] + - [-0.1119, 8.525e-03, 5.483e-03, 2.615e-03] + - [-0.0353, 4.577e-03, 2.938e-03, 1.395e-03] + note: |- + Reaction index: Chemkin #1089; RMG #1075 + Library reaction: restart + Flux pairs: C5H5O(46), CHCHO(59); C5H5O(46), C3H3(146); +- equation: C5H5O(48) <=> CHCHO(59) + C3H3(146) # Reaction 1088 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.89, 1.583, -0.1805, -0.02604] + - [22.99, 0.2906, 0.0922, -0.0154] + - [-0.1865, 0.03547, 0.03311, 0.01646] + - [-0.1081, 0.01791, 0.01357, 8.192e-03] + - [-0.1028, 0.0199, 8.279e-03, 1.33e-03] + - [-0.06508, 8.318e-03, 3.367e-03, 7.556e-05] + note: |- + Reaction index: Chemkin #1090; RMG #1076 + Library reaction: restart + Flux pairs: C5H5O(48), CHCHO(59); C5H5O(48), C3H3(146); +- equation: C5H5O(50) <=> CHCHO(59) + C3H3(146) # Reaction 1089 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.57, 1.017, -0.4664, -0.1028] + - [23.41, 0.5163, 0.1999, 7.39e-03] + - [-0.7053, 0.08368, 0.06325, 0.02991] + - [-0.2941, 0.0548, 0.02704, 8.326e-03] + - [-0.1236, 0.04019, 0.01633, 1.761e-03] + - [-0.0572, 0.01345, 7.048e-03, 1.888e-03] + note: |- + Reaction index: Chemkin #1091; RMG #1077 + Library reaction: restart + Flux pairs: C5H5O(50), CHCHO(59); C5H5O(50), C3H3(146); +- equation: CdCCdCCJdO(51) <=> CHCHO(59) + C3H3(146) # Reaction 1090 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.55, 1.42, -0.3033, -0.09125] + - [28.78, 0.2457, 0.1168, 0.02442] + - [-0.2305, 0.04547, 0.02187, 4.367e-03] + - [-0.06526, 0.05417, 0.02155, 1.174e-03] + - [-0.09905, 0.02894, 0.0143, 3.782e-03] + - [-0.08162, -9.117e-04, 1.651e-03, 2.289e-03] + note: |- + Reaction index: Chemkin #1092; RMG #1078 + Library reaction: restart + Flux pairs: CdCCdCCJdO(51), CHCHO(59); CdCCdCCJdO(51), C3H3(146); +- equation: C#CCCCC(60) <=> C3H3(146) + NC3H7(24) # Reaction 1091 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.9, 0.151, -0.03799, 2.302e-03] + - [23.77, 0.277, -0.06711, 2.927e-03] + - [-0.3613, 0.2132, -0.04547, -6.041e-04] + - [-0.1751, 0.1352, -0.02122, -3.519e-03] + - [-0.08638, 0.06721, -3.302e-03, -4.224e-03] + - [-0.03677, 0.02265, 4.874e-03, -2.913e-03] + note: |- + Reaction index: Chemkin #1093; RMG #1079 + Library reaction: restart + Flux pairs: C#CCCCC(60), C3H3(146); C#CCCCC(60), NC3H7(24); +- equation: C6H10(137) <=> C3H3(146) + NC3H7(24) # Reaction 1092 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.087, 0.1951, -0.09341, -0.02076] + - [11.36, 0.4842, -0.07274, 6.93e-03] + - [0.1318, 0.3367, -0.04633, -3.065e-03] + - [-0.2938, 0.196, -3.103e-03, -2.73e-03] + - [-0.2339, 0.06986, 0.01228, -4.108e-03] + - [-0.0851, 2.922e-04, 0.01141, -2.775e-03] + note: |- + Reaction index: Chemkin #1094; RMG #1080 + Library reaction: restart + Flux pairs: C6H10(137), C3H3(146); C6H10(137), NC3H7(24); +- equation: C5H5O(139) <=> CHCHO(59) + C3H3(146) # Reaction 1093 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.56, 0.923, -0.4953, -0.1008] + - [22.89, 0.526, 0.1845, -7.064e-03] + - [-0.3183, 0.07086, 0.05803, 0.02647] + - [-0.1571, 0.08295, 0.03403, 5.27e-03] + - [-0.1213, 0.06685, 0.02545, 9.876e-04] + - [-0.07895, 0.01942, 9.983e-03, 2.513e-03] + note: |- + Reaction index: Chemkin #1095; RMG #1081 + Library reaction: restart + Flux pairs: C5H5O(139), CHCHO(59); C5H5O(139), C3H3(146); +- equation: hydroperoxyl(17) + C5H5O(25) <=> H_rad(19) + C5H5O3(31) # Reaction 1094 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.96, -8.036e-06, -5.607e-06, -3.166e-06] + - [13.32, 5.367e-06, 3.745e-06, 2.114e-06] + - [1.022, -1.454e-07, -1.014e-07, -5.726e-08] + - [0.2428, 1.831e-08, 1.278e-08, 7.213e-09] + - [0.05056, 1.66e-08, 1.158e-08, 6.539e-09] + - [0.0116, 3.19e-09, 2.226e-09, 1.256e-09] + note: |- + Reaction index: Chemkin #1096; RMG #1082 + Library reaction: restart + Flux pairs: C5H5O(25), C5H5O3(31); hydroperoxyl(17), H_rad(19); +- equation: C7H8O(147) <=> C7H8O(58) # Reaction 1095 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.806, 1.532, -0.2811, -0.0697] + - [0.5489, 0.6703, 0.1514, 0.02845] + - [-0.4219, 0.1342, -0.02085, 0.01246] + - [-0.2754, 0.1067, -4.387e-03, 2.384e-03] + - [-0.1494, 0.07582, 7.384e-03, 1.262e-03] + - [-0.07008, 0.03689, 4.694e-03, -4.563e-04] + note: |- + Reaction index: Chemkin #1097; RMG #1083 + Library reaction: restart + Flux pairs: C7H8O(147), C7H8O(58); +- equation: C7H8O(147) <=> C7H8O(62) # Reaction 1096 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.807, 2.913, -0.08508, -0.111] + - [0.4433, 0.1566, 0.2573, 0.05545] + - [-0.2847, 0.04693, -0.04703, 0.04088] + - [-0.2746, 0.119, -0.03564, 5.625e-03] + - [-0.1824, 0.07417, -4.604e-03, -3.865e-03] + - [-0.07169, 0.027, -1.07e-03, -3.527e-03] + note: |- + Reaction index: Chemkin #1098; RMG #1084 + Library reaction: restart + Flux pairs: C7H8O(147), C7H8O(62); +- equation: C7H8O(147) <=> C7H8O(63) # Reaction 1097 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.701, 3.275, 3.338e-03, -0.07747] + - [2.56, 0.1027, 0.11, 0.05924] + - [0.06178, 0.2248, -0.1301, 0.02135] + - [-0.3066, 0.218, -0.04379, -0.03101] + - [-0.1425, 0.08278, 0.0178, -0.01213] + - [-0.01956, 5.615e-03, 7.65e-03, 6.331e-03] + note: |- + Reaction index: Chemkin #1099; RMG #1085 + Library reaction: restart + Flux pairs: C7H8O(147), C7H8O(63); +- equation: C7H8O(147) <=> C7H8O(64) # Reaction 1098 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.345, 3.171, -0.03376, -0.06943] + - [2.461, 0.09195, 0.1771, 0.0283] + - [0.1883, 0.1547, -0.08828, 0.03947] + - [-0.3254, 0.1949, -0.06707, -0.01253] + - [-0.2014, 0.1052, 3.213e-03, -0.01922] + - [-0.03271, 0.02685, 0.01177, -2.355e-03] + note: |- + Reaction index: Chemkin #1100; RMG #1086 + Library reaction: restart + Flux pairs: C7H8O(147), C7H8O(64); +- equation: C7H8O(70) <=> C7H8O(147) # Reaction 1099 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.05, 0.641, -0.3394, -0.01404] + - [26.62, 0.9459, -0.06014, -0.01506] + - [-0.4016, 0.3867, -1.066e-03, -0.01493] + - [-0.4454, 0.1869, 0.02, 1.064e-03] + - [-0.1954, 0.08784, 0.01555, 2.024e-03] + - [-0.04823, 0.02761, 8.423e-03, 7.035e-05] + note: |- + Reaction index: Chemkin #1101; RMG #1087 + Library reaction: restart + Flux pairs: C7H8O(70), C7H8O(147); +- equation: C7H8O(147) <=> C7H8O(101) # Reaction 1100 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.114, 1.411, 9.757e-03, -0.07789] + - [3.05, 0.3125, 0.1001, 0.06386] + - [-0.01455, 0.3683, -0.1109, 0.01143] + - [-0.4041, 0.2748, -7.585e-03, -0.03712] + - [-0.2021, 0.09586, 0.0438, -0.01295] + - [-0.05798, 0.01104, 0.01943, 5.405e-03] + note: |- + Reaction index: Chemkin #1102; RMG #1088 + Library reaction: restart + Flux pairs: C7H8O(147), C7H8O(101); +- equation: C7H8O(147) <=> C7H8O(136) # Reaction 1101 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.903, -0.271, -0.05283, -0.05319] + - [5.002, 0.7513, -0.04635, 0.0948] + - [8.897e-03, 0.5425, -0.1057, -0.01624] + - [-0.5875, 0.246, 0.05849, -0.04799] + - [-0.2887, 0.04062, 0.07004, -4.821e-03] + - [-0.07813, -2.843e-03, 0.01237, 0.0116] + note: |- + Reaction index: Chemkin #1103; RMG #1089 + Library reaction: restart + Flux pairs: C7H8O(147), C7H8O(136); +- equation: C7H8O(147) <=> C2H3(92) + C5H5O(25) # Reaction 1102 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.297, 0.7325, -0.3198, -0.03026] + - [13.73, 0.8493, 0.1115, -0.02295] + - [-0.8184, 0.2044, 0.07884, 6.747e-04] + - [-0.5506, 0.04142, 0.03252, 9.742e-03] + - [-0.2088, 0.01465, 5.647e-03, 3.903e-03] + - [-0.04481, 5.101e-03, 6.478e-05, 4.129e-04] + note: |- + Reaction index: Chemkin #1104; RMG #1090 + Library reaction: restart + Flux pairs: C7H8O(147), C2H3(92); C7H8O(147), C5H5O(25); +- equation: CH3(29) + 2BF_radical_0(2) <=> CH4(72) + C8H10O(127) # Reaction 1103 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #1105; RMG #1091 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + 2BF_radical_1(4) <=> CH4(72) + C8H10O(127) # Reaction 1104 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1106; RMG #1092 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); CH3(29), CH4(72); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C8H10O(109) <=> C8H10O(148) # Reaction 1105 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.77, 0.3973, -0.0903, 5.222e-03] + - [24.59, 0.6915, -0.1375, 1.588e-03] + - [-0.41, 0.4758, -0.07153, -7.119e-03] + - [-0.5837, 0.2618, -0.02221, -7.484e-03] + - [-0.3336, 0.1086, 1.267e-03, -3.734e-03] + - [-0.1175, 0.02643, 6.273e-03, -3.694e-04] + note: |- + Reaction index: Chemkin #1107; RMG #1093 + Library reaction: restart + Flux pairs: C8H10O(109), C8H10O(148); +- equation: C8H10O(135) <=> C8H10O(148) # Reaction 1106 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.812, 2.018, -0.02316, -5.863e-03] + - [10.52, 0.104, -1.526e-03, 8.572e-03] + - [-0.3265, 0.06494, -0.01914, -5.603e-04] + - [-0.1594, 0.05755, -0.01393, -1.049e-04] + - [-0.05649, 0.04557, -9.858e-03, -1.927e-04] + - [-0.02306, 0.03387, -5.84e-03, -2.462e-04] + note: |- + Reaction index: Chemkin #1108; RMG #1094 + Library reaction: restart + Flux pairs: C8H10O(135), C8H10O(148); +- equation: C2H4(30) + C6H6O(65) <=> C8H10O(148) # Reaction 1107 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.35, -3.563, -0.8148, -0.01794] + - [24.31, 3.271, 0.05061, -0.05546] + - [-0.9724, 0.561, 0.1779, -0.02429] + - [-0.8283, -0.04818, 0.03613, 0.01646] + - [-0.201, 0.01281, -0.02686, -1.533e-03] + - [-6.852e-03, 0.0711, -4.258e-03, -6.988e-03] + note: |- + Reaction index: Chemkin #1109; RMG #1095 + Library reaction: restart + Flux pairs: C2H4(30), C8H10O(148); C6H6O(65), C8H10O(148); +- equation: C8H10O(84) <=> C8H10O(148) # Reaction 1108 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.61, -2.217, -0.4737, 8.136e-03] + - [29.72, 2.511, -0.1814, 9.008e-03] + - [-0.7185, 0.6595, 0.0333, -0.04066] + - [-0.6696, 0.08343, 0.03672, 2.59e-03] + - [-0.1528, 0.03212, -7.238e-03, -2.63e-03] + - [-8.381e-03, 0.04923, 5.054e-04, -7.617e-03] + note: |- + Reaction index: Chemkin #1110; RMG #1096 + Library reaction: restart + Flux pairs: C8H10O(84), C8H10O(148); +- equation: C8H10O(94) <=> C8H10O(148) # Reaction 1109 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.06, -1.226, -0.3677, -0.04356] + - [24.67, 1.658, -0.1079, 0.04366] + - [-0.6746, 0.5634, -0.04064, -0.03213] + - [-0.5913, 0.1589, 0.0297, -1.311e-03] + - [-0.2006, 0.04936, 6.168e-04, 0.01035] + - [-0.04028, 0.04068, -0.01564, -1.256e-03] + note: |- + Reaction index: Chemkin #1111; RMG #1097 + Library reaction: restart + Flux pairs: C8H10O(94), C8H10O(148); +- equation: C8H10O(95) <=> C8H10O(148) # Reaction 1110 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.97, 0.3332, -0.1666, -0.09491] + - [23.06, 1.378, -0.01158, 0.05577] + - [-0.8438, 0.5902, -0.05791, -0.01467] + - [-0.748, 0.1577, 0.03602, 1.363e-03] + - [-0.2893, -1.571e-03, 0.01728, 0.01645] + - [-0.05723, 5.393e-03, -0.01328, 5.285e-03] + note: |- + Reaction index: Chemkin #1112; RMG #1098 + Library reaction: restart + Flux pairs: C8H10O(95), C8H10O(148); +- equation: C8H10O(111) <=> C8H10O(148) # Reaction 1111 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.79, 0.5247, -0.2086, -0.0386] + - [23.03, 1.205, -0.064, 0.01723] + - [-0.9048, 0.5366, -0.01256, -0.01838] + - [-0.7397, 0.1668, 0.04577, -3.891e-03] + - [-0.303, 0.01783, 0.02435, 9.487e-03] + - [-0.06617, 3.12e-03, -7.213e-03, 5.805e-03] + note: |- + Reaction index: Chemkin #1113; RMG #1099 + Library reaction: restart + Flux pairs: C8H10O(111), C8H10O(148); +- equation: C8H10O(127) <=> C8H10O(148) # Reaction 1112 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.86, -2.056, -0.5222, 0.0244] + - [28.54, 2.462, -0.1801, -8.791e-03] + - [-0.6588, 0.5866, 0.0412, -0.03405] + - [-0.6269, 0.07652, 0.01791, 5.71e-03] + - [-0.1695, 0.06791, -0.01852, -3.486e-03] + - [-0.0369, 0.07641, 2.773e-04, -7.646e-03] + note: |- + Reaction index: Chemkin #1114; RMG #1100 + Library reaction: restart + Flux pairs: C8H10O(127), C8H10O(148); +- equation: C8H10O(133) <=> C8H10O(148) # Reaction 1113 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.04, 0.6487, -0.1961, -0.04357] + - [13.77, 1.4, -0.05331, 0.01465] + - [-0.5683, 0.6005, -9.988e-03, -0.01811] + - [-0.5735, 0.154, 0.04012, -3.858e-04] + - [-0.2643, 2.489e-03, 0.01203, 0.01145] + - [-0.09122, 7.478e-03, -0.01412, 3.606e-03] + note: |- + Reaction index: Chemkin #1115; RMG #1101 + Library reaction: restart + Flux pairs: C8H10O(133), C8H10O(148); +- equation: C8H10O(138) <=> C8H10O(148) # Reaction 1114 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.7, -2.719, -0.4906, -7.349e-03] + - [24.81, 2.245, -0.207, 0.0509] + - [-0.9439, 0.6703, -3.815e-03, -0.0463] + - [-0.6365, 0.07762, 0.07643, -1.081e-03] + - [-0.1219, -7.82e-03, 0.01258, 0.01651] + - [1.47e-03, 0.04142, -0.01899, 7.28e-04] + note: |- + Reaction index: Chemkin #1116; RMG #1102 + Library reaction: restart + Flux pairs: C8H10O(138), C8H10O(148); +- equation: C8H10O(140) <=> C8H10O(148) # Reaction 1115 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.1994, 2.587, -0.06781, 2.492e-03] + - [1.615, 0.9036, -0.06147, -7.321e-03] + - [-0.6918, 0.3825, 0.03516, -0.01293] + - [-0.5588, 0.01986, 0.05073, 3.065e-04] + - [-0.2182, -0.07745, 0.01157, 9.91e-03] + - [-0.03514, -0.03564, -0.01699, 5.77e-03] + note: |- + Reaction index: Chemkin #1117; RMG #1103 + Library reaction: restart + Flux pairs: C8H10O(140), C8H10O(148); +- equation: C8H10O(145) <=> C8H10O(148) # Reaction 1116 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.05, 0.6542, -0.1999, -0.04155] + - [13.76, 1.408, -0.05899, 0.01763] + - [-0.5695, 0.6027, -0.01147, -0.01734] + - [-0.5723, 0.1519, 0.0416, -1.162e-03] + - [-0.2628, -1.156e-04, 0.01384, 0.0105] + - [-0.09068, 6.512e-03, -0.01342, 3.216e-03] + note: |- + Reaction index: Chemkin #1118; RMG #1104 + Library reaction: restart + Flux pairs: C8H10O(145), C8H10O(148); +- equation: C3H6(33) + C6H8O(125) <=> CH3(29) + 2BF_radical_1(4) # Reaction 1117 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.07, -0.4052, -0.2024, -0.05169] + - [21.35, 0.3271, 0.1456, 0.02161] + - [-0.1663, 0.08643, 0.05475, 0.02282] + - [-0.2297, 0.01181, 0.01201, 9.006e-03] + - [-0.1158, -9.625e-03, -3.715e-03, 5.829e-04] + - [-0.03713, -0.0105, -6.046e-03, -2.073e-03] + note: |- + Reaction index: Chemkin #1119; RMG #1105 + Library reaction: restart + Flux pairs: C6H8O(125), 2BF_radical_1(4); C3H6(33), CH3(29); +- equation: CH2O(97) + CH3CHO(119) <=> CH3O2(42) + C2H3(92) # Reaction 1118 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-49.11, -1.569e-04, -1.095e-04, -6.175e-05] + - [44.1, -1.204e-04, -8.396e-05, -4.734e-05] + - [-0.05177, -6.725e-05, -4.688e-05, -2.642e-05] + - [-0.1294, -1.432e-05, -9.974e-06, -5.607e-06] + - [-0.06664, 2.292e-05, 1.6e-05, 9.036e-06] + - [-0.03091, 3.673e-05, 2.562e-05, 1.445e-05] + note: |- + Reaction index: Chemkin #1120; RMG #1106 + Library reaction: restart + Flux pairs: CH3CHO(119), C2H3(92); CH2O(97), CH3O2(42); +- equation: CH3(29) + C5H5O(25) <=> H_rad(19) + C6H7O(39) # Reaction 1119 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.562, -0.7539, -0.2635, -0.01132] + - [5.313, 0.5422, 0.1192, -0.0409] + - [0.33, 0.08401, 0.07097, 0.02268] + - [-0.1447, 0.01151, 0.02086, 0.01589] + - [-0.115, 0.02529, 7.276e-03, 1.065e-03] + - [-0.04221, 0.02173, 5.294e-03, -2.289e-03] + note: |- + Reaction index: Chemkin #1121; RMG #1107 + Library reaction: restart + Flux pairs: C5H5O(25), C6H7O(39); CH3(29), H_rad(19); +- equation: CH3(29) + C5H5O(25) <=> H_rad(19) + C6H7O(36) # Reaction 1120 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.779, -0.544, -0.2266, -0.03127] + - [9.882, 0.4693, 0.1573, -7.684e-03] + - [0.053, 0.05815, 0.05338, 0.02589] + - [-0.14, -8.944e-03, 4.696e-03, 9.676e-03] + - [-0.07028, 3.645e-03, -1.043e-03, -1.155e-03] + - [-0.01107, 7.936e-03, 1.517e-03, -1.696e-03] + note: |- + Reaction index: Chemkin #1122; RMG #1108 + Library reaction: restart + Flux pairs: C5H5O(25), C6H7O(36); CH3(29), H_rad(19); +- equation: CH3CHO(119) + CH3CHO(119) <=> C2H3(92) + C2H5O2(78) # Reaction 1121 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-51.9, -1.375e-04, -9.591e-05, -5.411e-05] + - [46.09, -1.842e-04, -1.285e-04, -7.248e-05] + - [0.1623, -9.657e-05, -6.735e-05, -3.798e-05] + - [-0.052, -1.263e-05, -8.796e-06, -4.948e-06] + - [-0.05588, 3.605e-05, 2.515e-05, 1.42e-05] + - [-0.04202, 4.711e-05, 3.286e-05, 1.854e-05] + note: |- + Reaction index: Chemkin #1123; RMG #1109 + Library reaction: restart + Flux pairs: CH3CHO(119), C2H5O2(78); CH3CHO(119), C2H3(92); +- equation: O(73) + C2H4(30) <=> HCO(149) + CH3(29) # Reaction 1122 + rate-constant: {A: 5.87809e+17, b: -1.717, Ea: 2.893} + note: |- + Reaction index: Chemkin #1124; RMG #1110 + Library reaction: C2H4+O_Klipp2017 + Flux pairs: C2H4(30), HCO(149); O(73), CH3(29); +- equation: HCO(149) + M <=> H_rad(19) + CO(67) + M # Reaction 1123 + type: three-body + rate-constant: {A: 5.7e+11, b: 0.66, Ea: 14.87} + efficiencies: {CH4(72): 2.0, H2O(75): 6.0, CO2(114): 2.0, CO(67): 1.5, + H2(54): 2.0} + note: |- + Reaction index: Chemkin #1125; RMG #1111 + Library reaction: CurranPentane + Flux pairs: HCO(149), H_rad(19); HCO(149), CO(67); +- equation: O2(16) + HCO(149) <=> hydroperoxyl(17) + CO(67) # Reaction 1124 + rate-constant: {A: 7.58e+12, b: 0.0, Ea: 0.41} + note: |- + Reaction index: Chemkin #1126; RMG #1112 + Library reaction: CurranPentane + Flux pairs: HCO(149), CO(67); O2(16), hydroperoxyl(17); +- equation: H_rad(19) + HCO(149) <=> H2(54) + CO(67) # Reaction 1125 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1127; RMG #1113 + Library reaction: CurranPentane + Flux pairs: HCO(149), CO(67); H_rad(19), H2(54); +- equation: O(73) + HCO(149) <=> OH_rad(18) + CO(67) # Reaction 1126 + rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1128; RMG #1114 + Library reaction: CurranPentane + Flux pairs: HCO(149), CO(67); O(73), OH_rad(18); +- equation: O(73) + HCO(149) <=> H_rad(19) + CO2(114) # Reaction 1127 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1129; RMG #1115 + Library reaction: CurranPentane + Flux pairs: HCO(149), CO2(114); O(73), H_rad(19); +- equation: OH_rad(18) + HCO(149) <=> H2O(75) + CO(67) # Reaction 1128 + rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1130; RMG #1116 + Library reaction: CurranPentane + Flux pairs: HCO(149), CO(67); OH_rad(18), H2O(75); +- equation: hydroperoxyl(17) + HCO(149) => H_rad(19) + OH_rad(18) + CO2(114) # Reaction 1129 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1131; RMG #1117 + Library reaction: CurranPentane + Flux pairs: HCO(149), CO2(114); hydroperoxyl(17), H_rad(19); hydroperoxyl(17), OH_rad(18); +- equation: HCO(149) + HCO(149) => H2(54) + CO(67) + CO(67) # Reaction 1130 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1132; RMG #1118 + Library reaction: CurranPentane + Flux pairs: HCO(149), CO(67); HCO(149), H2(54); HCO(149), CO(67); +- equation: HCO(149) + CH3(29) <=> CO(67) + CH4(72) # Reaction 1131 + rate-constant: {A: 2.65e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1133; RMG #1119 + Library reaction: CurranPentane + Flux pairs: HCO(149), CO(67); CH3(29), CH4(72); +- equation: O2(16) + CH2O(97) <=> hydroperoxyl(17) + HCO(149) # Reaction 1132 + rate-constant: {A: 8.07e+15, b: 0.0, Ea: 53.42} + note: |- + Reaction index: Chemkin #1134; RMG #1120 + Library reaction: CurranPentane + Flux pairs: CH2O(97), HCO(149); O2(16), hydroperoxyl(17); +- equation: HCO(149) + HCO(149) <=> CO(67) + CH2O(97) # Reaction 1133 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1135; RMG #1121 + Library reaction: CurranPentane + Flux pairs: HCO(149), CH2O(97); HCO(149), CO(67); +- equation: H_rad(19) + HCO(149) (+M) <=> CH2O(97) (+M) # Reaction 1134 + type: falloff + low-P-rate-constant: {A: 1.35e+24, b: -2.57, Ea: 1.425} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -0.26} + Troe: {A: 0.7824, T3: 271.0, T1: 2760.0, T2: 6570.0} + efficiencies: {CO2(114): 2.0, CO(67): 1.5, H2(54): 2.0, CH4(72): 2.0, + H2O(75): 6.0} + note: |- + Reaction index: Chemkin #1136; RMG #1122 + Library reaction: CurranPentane + Flux pairs: H_rad(19), CH2O(97); HCO(149), CH2O(97); +- equation: OH_rad(18) + CH2O(97) <=> H2O(75) + HCO(149) # Reaction 1135 + rate-constant: {A: 7.82e+07, b: 1.63, Ea: -1.055} + note: |- + Reaction index: Chemkin #1137; RMG #1123 + Library reaction: CurranPentane + Flux pairs: CH2O(97), HCO(149); OH_rad(18), H2O(75); +- equation: H_rad(19) + CH2O(97) <=> H2(54) + HCO(149) # Reaction 1136 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2.74} + note: |- + Reaction index: Chemkin #1138; RMG #1124 + Library reaction: CurranPentane + Flux pairs: CH2O(97), HCO(149); H_rad(19), H2(54); +- equation: O(73) + CH2O(97) <=> OH_rad(18) + HCO(149) # Reaction 1137 + rate-constant: {A: 6.26e+09, b: 1.15, Ea: 2.26} + note: |- + Reaction index: Chemkin #1139; RMG #1125 + Library reaction: CurranPentane + Flux pairs: CH2O(97), HCO(149); O(73), OH_rad(18); +- equation: CH2O(97) + CH3(29) <=> HCO(149) + CH4(72) # Reaction 1138 + rate-constant: {A: 38.3, b: 3.36, Ea: 4.312} + note: |- + Reaction index: Chemkin #1140; RMG #1126 + Library reaction: CurranPentane + Flux pairs: CH2O(97), HCO(149); CH3(29), CH4(72); +- equation: hydroperoxyl(17) + CH2O(97) <=> H2O2(124) + HCO(149) # Reaction 1139 + rate-constant: {A: 1.88e+04, b: 2.7, Ea: 11.52} + note: |- + Reaction index: Chemkin #1141; RMG #1127 + Library reaction: CurranPentane + Flux pairs: CH2O(97), HCO(149); hydroperoxyl(17), H2O2(124); +- equation: CH3CHO(119) (+M) <=> HCO(149) + CH3(29) (+M) # Reaction 1140 + type: falloff + low-P-rate-constant: {A: 1.03e+59, b: -11.3, Ea: 95.913} + high-P-rate-constant: {A: 2.45e+22, b: -1.74, Ea: 86.355} + Troe: {A: 2.49e-03, T3: 718.0, T1: 6.09, T2: 3780.0} + note: |- + Reaction index: Chemkin #1142; RMG #1128 + Library reaction: CurranPentane + Flux pairs: CH3CHO(119), HCO(149); CH3CHO(119), CH3(29); +- equation: O2(16) + C2H3(92) <=> HCO(149) + CH2O(97) # Reaction 1141 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.49e+36, b: -7.6, Ea: 12.64} + - {P: 0.1 atm, A: 2.43e+36, b: -7.6, Ea: 12.61} + - {P: 0.316 atm, A: 1.95e+36, b: -7.57, Ea: 12.49} + - {P: 1.0 atm, A: 2.73e+35, b: -7.32, Ea: 11.82} + - {P: 3.16 atm, A: 1.43e+36, b: -7.47, Ea: 12.46} + - {P: 10.0 atm, A: 5.18e+35, b: -7.2, Ea: 13.43} + - {P: 31.6 atm, A: 3.19e+20, b: -2.57, Ea: 5.578} + - {P: 100.0 atm, A: 2.73e+33, b: -6.28, Ea: 16.0} + note: |- + Reaction index: Chemkin #1143; RMG #1129 + Library reaction: CurranPentane +- equation: O2(16) + C2H3(92) <=> HCO(149) + CH2O(97) # Reaction 1142 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.54e+15, b: -1.28, Ea: 0.515} + - {P: 0.1 atm, A: 4.59e+15, b: -1.28, Ea: 0.513} + - {P: 0.316 atm, A: 4.81e+15, b: -1.29, Ea: 0.521} + - {P: 1.0 atm, A: 6.08e+15, b: -1.31, Ea: 0.646} + - {P: 3.16 atm, A: 9.45e+15, b: -1.36, Ea: 1.066} + - {P: 10.0 atm, A: 2.56e+15, b: -1.18, Ea: 1.429} + - {P: 31.6 atm, A: 1.03e+69, b: -19.23, Ea: 14.76} + - {P: 100.0 atm, A: 4.21e+10, b: 0.19, Ea: 0.831} + note: |- + Reaction index: Chemkin #1144; RMG #1129 + Library reaction: CurranPentane +- equation: O(73) + C3H6(33) <=> HCO(149) + C2H5(35) # Reaction 1143 + rate-constant: {A: 7.45e+06, b: 1.88, Ea: 0.183} + note: |- + Reaction index: Chemkin #1145; RMG #1130 + Library reaction: CurranPentane + Flux pairs: C3H6(33), C2H5(35); O(73), HCO(149); +- equation: CH2O(97) + C2H3(92) <=> HCO(149) + C2H4(30) # Reaction 1144 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 1.11e+07, b: 1.09, Ea: 1.807} + - {P: 0.01 atm, A: 2.47e+07, b: 0.993, Ea: 1.995} + - {P: 0.1 atm, A: 2.47e+08, b: 0.704, Ea: 2.596} + - {P: 1.0 atm, A: 1.42e+10, b: 0.209, Ea: 3.934} + - {P: 10.0 atm, A: 3.45e+13, b: -0.726, Ea: 6.944} + - {P: 100.0 atm, A: 3.31e+14, b: -0.866, Ea: 10.966} + - {P: 1000.0 atm, A: 16.5, b: 3.17, Ea: 9.4} + note: |- + Reaction index: Chemkin #1146; RMG #1131 + Library reaction: CurranPentane + Flux pairs: C2H3(92), C2H4(30); CH2O(97), HCO(149); +- equation: OH_rad(18) + C3H3(146) <=> HCO(149) + C2H3(92) # Reaction 1145 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1147; RMG #1132 + Library reaction: CurranPentane + Flux pairs: C3H3(146), C2H3(92); OH_rad(18), HCO(149); +- equation: O2(16) + C3H3(146) <=> HCO(149) + CH2CO(61) # Reaction 1146 + rate-constant: {A: 1.7e+05, b: 1.7, Ea: 1.5} + note: |- + Reaction index: Chemkin #1148; RMG #1133 + Library reaction: CurranPentane + Flux pairs: C3H3(146), CH2CO(61); O2(16), HCO(149); +- equation: O(73) + CH2CO(61) <=> HCO(149) + HCO(149) # Reaction 1147 + rate-constant: {A: 3.61e+11, b: 0.0, Ea: 1.351} + note: |- + Reaction index: Chemkin #1149; RMG #1134 + Library reaction: FFCM1(-) + Flux pairs: CH2CO(61), HCO(149); O(73), HCO(149); +- equation: OH_rad(18) + C2H3(92) <=> HCO(149) + CH3(29) # Reaction 1148 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1150; RMG #1135 + Library reaction: FFCM1(-) + Flux pairs: C2H3(92), HCO(149); OH_rad(18), CH3(29); +- equation: H_rad(19) + CH2CHO(115) <=> HCO(149) + CH3(29) # Reaction 1149 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1151; RMG #1136 + Library reaction: FFCM1(-) + Flux pairs: CH2CHO(115), HCO(149); H_rad(19), CH3(29); +- equation: HCO(149) + CH3(29) <=> H2(54) + CH2CO(61) # Reaction 1150 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.05 atm, A: 6.1e+06, b: 1.24, Ea: -1.733} + - {P: 0.1 atm, A: 1.1e+07, b: 1.18, Ea: -1.303} + - {P: 1.0 atm, A: 4.9e+08, b: 0.75, Ea: 0.842} + - {P: 10.0 atm, A: 1.6e+11, b: 0.109, Ea: 4.387} + note: |- + Reaction index: Chemkin #1152; RMG #1137 + Library reaction: NOx2018 + Flux pairs: HCO(149), CH2CO(61); CH3(29), H2(54); +- equation: HCO(149) + C2H5(35) <=> CH3(29) + CH2CHO(115) # Reaction 1151 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 9.2e+17, b: -1.299, Ea: 2.505} + - {P: 0.01 atm, A: 1.1e+18, b: -1.321, Ea: 2.569} + - {P: 0.1 atm, A: 5.7e+18, b: -1.518, Ea: 3.185} + - {P: 1.0 atm, A: 6.5e+21, b: -2.352, Ea: 6.023} + - {P: 10.0 atm, A: 1.9e+25, b: -3.249, Ea: 10.576} + - {P: 100.0 atm, A: 6.5e+22, b: -2.443, Ea: 12.647} + note: |- + Reaction index: Chemkin #1153; RMG #1138 + Library reaction: NOx2018 + Flux pairs: C2H5(35), CH2CHO(115); HCO(149), CH3(29); +- equation: HCO(149) + C2H3(92) <=> CO(67) + C2H4(30) # Reaction 1152 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1154; RMG #1139 + Library reaction: NOx2018 + Flux pairs: C2H3(92), C2H4(30); HCO(149), CO(67); +- equation: O(73) + CH2CHO(115) <=> HCO(149) + CH2O(97) # Reaction 1153 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1155; RMG #1140 + Library reaction: NOx2018 + Flux pairs: CH2CHO(115), CH2O(97); O(73), HCO(149); +- equation: hydroperoxyl(17) + CH2CHO(115) <=> OH_rad(18) + HCO(149) + CH2O(97) # Reaction 1154 + rate-constant: {A: 3.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1156; RMG #1141 + Library reaction: NOx2018 + Flux pairs: CH2CHO(115), CH2O(97); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), HCO(149); +- equation: O2(16) + CHCHO(59) <=> H_rad(19) + CO2(114) + HCO(149) # Reaction 1155 + rate-constant: {A: 2.1e+09, b: 0.993, Ea: -0.269} + note: |- + Reaction index: Chemkin #1157; RMG #1142 + Library reaction: NOx2018 + Flux pairs: CHCHO(59), CO2(114); O2(16), H_rad(19); O2(16), HCO(149); +- equation: H_rad(19) + CH3CHO(119) <=> HCO(149) + CH4(72) # Reaction 1156 + rate-constant: {A: 5.0e+10, b: 0.0, Ea: 0.0} + note: |2- + Reaction index: Chemkin #1158; RMG #1143 + Library reaction: JetSurF2.0 + Flux pairs: HCO(149), CO(67); H2O(75), H_rad(19); H2O(75), H2O(75); + H2O(75)+HCO(149)<=>H_rad(19)+H2O(75)+CO(67) 2.244000e+18 -1.000 17.000 + Reaction index: Chemkin #1159; RMG #1144 + Library reaction: JetSurF2.0 + Flux pairs: CH3CHO(119), HCO(149); H_rad(19), CH4(72); +- equation: HCO(149) + CH3CHO(119) <=> CO(67) + HCO(149) + CH4(72) # Reaction 1157 + rate-constant: {A: 8.0e+12, b: 0.0, Ea: 10.4} + note: |- + Reaction index: Chemkin #1160; RMG #1145 + Library reaction: JetSurF2.0 + Flux pairs: CH3CHO(119), HCO(149); HCO(149), CH4(72); HCO(149), CO(67); +- equation: HCO(149) + C2H4(30) <=> CO(67) + C2H5(35) # Reaction 1158 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 8.0} + note: |- + Reaction index: Chemkin #1161; RMG #1146 + Library reaction: JetSurF2.0 + Flux pairs: C2H4(30), C2H5(35); HCO(149), CO(67); +- equation: HCO(149) + 2BF_radical_2(6) <=> CO(67) + 2BF(1) # Reaction 1159 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #1162; RMG #1147 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HCO(149) + 2BF_radical_1(4) <=> CO(67) + 2BF(1) # Reaction 1160 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #1163; RMG #1148 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HCO(149) + 2BF_radical_3(8) <=> CO(67) + 2BF(1) # Reaction 1161 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #1164; RMG #1149 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HCO(149) + 2BF_radical_0(2) <=> CO(67) + 2BF(1) # Reaction 1162 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #1165; RMG #1150 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HCO(149) + C8H11O(10) <=> CO(67) + 2BF(1) # Reaction 1163 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #1166; RMG #1151 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HCO(149) + C8H11O(12) <=> CO(67) + 2BF(1) # Reaction 1164 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #1167; RMG #1152 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HCO(149) + C8H11O(14) <=> CO(67) + 2BF(1) # Reaction 1165 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #1168; RMG #1153 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HCO(149) + 2BF_radical_2(6) <=> CO(67) + 2BF(1) # Reaction 1166 + duplicate: true + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1169; RMG #1154 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +- equation: HCO(149) + 2BF_radical_1(4) <=> CO(67) + 2BF(1) # Reaction 1167 + duplicate: true + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1170; RMG #1155 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +- equation: HCO(149) + 2BF_radical_3(8) <=> CO(67) + 2BF(1) # Reaction 1168 + duplicate: true + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1171; RMG #1156 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +- equation: HCO(149) + 2BF_radical_0(2) <=> CO(67) + 2BF(1) # Reaction 1169 + duplicate: true + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1172; RMG #1157 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +- equation: HCO(149) + C8H11O(10) <=> CO(67) + 2BF(1) # Reaction 1170 + duplicate: true + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1173; RMG #1158 + Library reaction: restart + Flux pairs: C8H11O(10), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +- equation: HCO(149) + C8H11O(12) <=> CO(67) + 2BF(1) # Reaction 1171 + duplicate: true + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1174; RMG #1159 + Library reaction: restart + Flux pairs: C8H11O(12), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +- equation: HCO(149) + C8H11O(14) <=> CO(67) + 2BF(1) # Reaction 1172 + duplicate: true + rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1175; RMG #1160 + Library reaction: restart + Flux pairs: C8H11O(14), 2BF(1); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_N-Sp-5C-4CO +- equation: HCO(149) + PB8(20) <=> CH2O(97) + 2BF(1) # Reaction 1173 + rate-constant: {A: 2.41e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1176; RMG #1161 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C +- equation: HCO(149) + PB9(21) <=> CH2O(97) + 2BF(1) # Reaction 1174 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1177; RMG #1162 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + PB10(22) <=> CH2O(97) + 2BF(1) # Reaction 1175 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1178; RMG #1163 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + NC3H7(24) <=> CH2O(97) + C3H6(33) # Reaction 1176 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1179; RMG #1164 + Library reaction: restart + Flux pairs: NC3H7(24), C3H6(33); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + IC3H7(43) <=> CH2O(97) + C3H6(33) # Reaction 1177 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1180; RMG #1165 + Library reaction: restart + Flux pairs: IC3H7(43), C3H6(33); HCO(149), CH2O(97); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: HCO(149) + C2H5(35) <=> CH2O(97) + C2H4(30) # Reaction 1178 + rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1181; RMG #1166 + Library reaction: restart + Flux pairs: C2H5(35), C2H4(30); HCO(149), CH2O(97); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + Multiplied by reaction path degeneracy 3.0 +- equation: C3H3O2(117) <=> HCO(149) + CHCHO(59) # Reaction 1179 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.32, 1.996, -3.049e-03, -1.705e-03] + - [23.85, -6.701e-04, -4.628e-04, -2.561e-04] + - [0.04056, -9.438e-04, -6.549e-04, -3.656e-04] + - [0.08522, 2.177e-04, 1.48e-04, 7.937e-05] + - [0.01827, 3.24e-04, 2.219e-04, 1.208e-04] + - [-0.01552, 1.135e-04, 7.716e-05, 4.133e-05] + note: |- + Reaction index: Chemkin #1182; RMG #1167 + Library reaction: restart + Flux pairs: C3H3O2(117), HCO(149); C3H3O2(117), CHCHO(59); +- equation: C3H3O2(117) <=> HCO(149) + CH2CO(61) # Reaction 1180 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.296, 1.988, -8.498e-03, -4.75e-03] + - [11.77, 3.998e-04, 2.782e-04, 1.562e-04] + - [0.0959, -1.923e-03, -1.331e-03, -7.393e-04] + - [0.09152, 9.178e-04, 6.311e-04, 3.46e-04] + - [0.03241, 1.039e-03, 7.168e-04, 3.955e-04] + - [-3.932e-03, 3.784e-04, 2.607e-04, 1.435e-04] + note: |- + Reaction index: Chemkin #1183; RMG #1168 + Library reaction: restart + Flux pairs: C3H3O2(117), HCO(149); C3H3O2(117), CH2CO(61); +- equation: C3H3O2(118) <=> HCO(149) + CH2CO(61) # Reaction 1181 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.321, 1.99, -6.824e-03, -3.807e-03] + - [10.27, 1.623e-03, 1.129e-03, 6.327e-04] + - [0.04758, -8.569e-04, -5.885e-04, -3.209e-04] + - [-0.1212, 1.813e-03, 1.251e-03, 6.92e-04] + - [-0.06996, 1.483e-03, 1.024e-03, 5.671e-04] + - [5.45e-04, 6.178e-04, 4.266e-04, 2.356e-04] + note: |- + Reaction index: Chemkin #1184; RMG #1169 + Library reaction: restart + Flux pairs: C3H3O2(118), HCO(149); C3H3O2(118), CH2CO(61); +- equation: C3H3O2(118) <=> HCO(149) + CHCHO(59) # Reaction 1182 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.36, 1.958, -0.02886, -0.01549] + - [22.01, 0.03589, 0.02405, 0.01252] + - [-0.05436, -3.876e-03, -2.415e-03, -1.062e-03] + - [-0.111, -5.284e-04, -3.715e-04, -2.1e-04] + - [-0.1003, 7.293e-04, 4.969e-04, 2.674e-04] + - [-0.04738, 6.498e-04, 4.425e-04, 2.38e-04] + note: |- + Reaction index: Chemkin #1185; RMG #1170 + Library reaction: restart + Flux pairs: C3H3O2(118), HCO(149); C3H3O2(118), CHCHO(59); +- equation: HCO(149) + C6H7O(36) <=> CH2O(97) + C6H6O(65) # Reaction 1183 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1186; RMG #1171 + Library reaction: restart + Flux pairs: C6H7O(36), C6H6O(65); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + C6H7O(39) <=> CH2O(97) + C6H6O(65) # Reaction 1184 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1187; RMG #1172 + Library reaction: restart + Flux pairs: C6H7O(39), C6H6O(65); HCO(149), CH2O(97); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: HCO(149) + CH2CHO(115) <=> CO(67) + CH3CHO(119) # Reaction 1185 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1188; RMG #1173 + Library reaction: restart + Flux pairs: CH2CHO(115), CH3CHO(119); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +- equation: hydroperoxyl(17) + HCO(149) <=> H2O2(124) + CO(67) # Reaction 1186 + rate-constant: {A: 5.12e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1189; RMG #1174 + Library reaction: restart + Flux pairs: HCO(149), CO(67); hydroperoxyl(17), H2O2(124); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_N-4CO->C +- equation: HCO(149) + 2BF_radical_3(8) <=> CH2O(97) + C8H10O(84) # Reaction 1187 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.688} + note: |- + Reaction index: Chemkin #1190; RMG #1175 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + 2BF_radical_2(6) <=> CH2O(97) + C8H10O(84) # Reaction 1188 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1191; RMG #1176 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + 2BF_radical_1(4) <=> CH2O(97) + C8H10O(94) # Reaction 1189 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1192; RMG #1177 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(94); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + 2BF_radical_2(6) <=> CH2O(97) + C8H10O(94) # Reaction 1190 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1193; RMG #1178 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(94); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + C8H13O2(105) <=> CH2O(97) + C8H12O2(106) # Reaction 1191 + rate-constant: {A: 2.41e+11, b: 0.0, Ea: 0.588} + note: |- + Reaction index: Chemkin #1194; RMG #1179 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C +- equation: HCO(149) + C8H11O(76) <=> CH2O(97) + C8H10O(121) # Reaction 1192 + rate-constant: {A: 2.41e+11, b: 0.0, Ea: 0.362} + note: |- + Reaction index: Chemkin #1195; RMG #1180 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(121); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_N-7R!H->C +- equation: HCO(149) + C2H3(92) <=> C2H3CHO(150) # Reaction 1193 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1196; RMG #1181 + Library reaction: CurranPentane + Flux pairs: HCO(149), C2H3CHO(150); C2H3(92), C2H3CHO(150); +- equation: H_rad(19) + C2H3CHO(150) <=> H2(54) + C2H3CO(91) # Reaction 1194 + rate-constant: {A: 1.34e+13, b: 0.0, Ea: 3.3} + note: |- + Reaction index: Chemkin #1197; RMG #1182 + Library reaction: CurranPentane + Flux pairs: C2H3CHO(150), C2H3CO(91); H_rad(19), H2(54); +- equation: O(73) + C2H3CHO(150) <=> OH_rad(18) + C2H3CO(91) # Reaction 1195 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1.868} + note: |- + Reaction index: Chemkin #1198; RMG #1183 + Library reaction: CurranPentane + Flux pairs: C2H3CHO(150), C2H3CO(91); O(73), OH_rad(18); +- equation: OH_rad(18) + C2H3CHO(150) <=> H2O(75) + C2H3CO(91) # Reaction 1196 + rate-constant: {A: 9.24e+06, b: 1.5, Ea: -0.962} + note: |- + Reaction index: Chemkin #1199; RMG #1184 + Library reaction: CurranPentane + Flux pairs: C2H3CHO(150), C2H3CO(91); OH_rad(18), H2O(75); +- equation: O2(16) + C2H3CHO(150) <=> hydroperoxyl(17) + C2H3CO(91) # Reaction 1197 + rate-constant: {A: 1.005e+13, b: 0.0, Ea: 40.7} + note: |- + Reaction index: Chemkin #1200; RMG #1185 + Library reaction: CurranPentane + Flux pairs: C2H3CHO(150), C2H3CO(91); O2(16), hydroperoxyl(17); +- equation: hydroperoxyl(17) + C2H3CHO(150) <=> H2O2(124) + C2H3CO(91) # Reaction 1198 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 11.92} + note: |- + Reaction index: Chemkin #1201; RMG #1186 + Library reaction: CurranPentane + Flux pairs: C2H3CHO(150), C2H3CO(91); hydroperoxyl(17), H2O2(124); +- equation: CH3(29) + C2H3CHO(150) <=> CH4(72) + C2H3CO(91) # Reaction 1199 + rate-constant: {A: 2.608e+06, b: 1.78, Ea: 5.911} + note: |- + Reaction index: Chemkin #1202; RMG #1187 + Library reaction: CurranPentane + Flux pairs: C2H3CHO(150), C2H3CO(91); CH3(29), CH4(72); +- equation: C2H3(92) + C2H3CHO(150) <=> C2H4(30) + C2H3CO(91) # Reaction 1200 + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 8.44} + note: |- + Reaction index: Chemkin #1203; RMG #1188 + Library reaction: CurranPentane + Flux pairs: C2H3CHO(150), C2H3CO(91); C2H3(92), C2H4(30); +- equation: CH2O(97) + C2H3(92) <=> H_rad(19) + C2H3CHO(150) # Reaction 1201 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.001 atm, A: 2.6e+04, b: 2.26, Ea: 1.51} + - {P: 0.01 atm, A: 5.13e+04, b: 2.17, Ea: 1.675} + - {P: 0.1 atm, A: 3.99e+05, b: 1.91, Ea: 2.218} + - {P: 1.0 atm, A: 1.75e+07, b: 1.45, Ea: 3.428} + - {P: 10.0 atm, A: 1.35e+09, b: 0.933, Ea: 5.173} + - {P: 100.0 atm, A: 2.24e+11, b: 0.357, Ea: 8.001} + - {P: 1000.0 atm, A: 6.01e+05, b: 2.09, Ea: 7.896} + note: |- + Reaction index: Chemkin #1204; RMG #1189 + Library reaction: CurranPentane + Flux pairs: C2H3(92), C2H3CHO(150); CH2O(97), H_rad(19); +- equation: O2(16) + C4H5-N(68) <=> HCO(149) + C2H3CHO(150) # Reaction 1202 + rate-constant: {A: 9.2e+16, b: -1.39, Ea: 1.01} + note: |- + Reaction index: Chemkin #1205; RMG #1190 + Library reaction: CurranPentane + Flux pairs: C4H5-N(68), C2H3CHO(150); O2(16), HCO(149); +- equation: O(73) + C3H6(33) <=> H_rad(19) + H_rad(19) + C2H3CHO(150) # Reaction 1203 + rate-constant: {A: 4.0e+07, b: 1.65, Ea: 0.327} + note: |- + Reaction index: Chemkin #1206; RMG #1191 + Library reaction: JetSurF2.0 + Flux pairs: C3H6(33), C2H3CHO(150); O(73), H_rad(19); O(73), H_rad(19); +- equation: H_rad(19) + C2H3CHO(150) <=> HCO(149) + C2H4(30) # Reaction 1204 + rate-constant: {A: 1.08e+11, b: 0.454, Ea: 5.82} + note: |- + Reaction index: Chemkin #1207; RMG #1192 + Library reaction: JetSurF2.0 + Flux pairs: C2H3CHO(150), C2H4(30); H_rad(19), HCO(149); +- equation: O(73) + C2H3CHO(150) <=> OH_rad(18) + CO(67) + C2H3(92) # Reaction 1205 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 3.54} + note: |- + Reaction index: Chemkin #1208; RMG #1193 + Library reaction: JetSurF2.0 + Flux pairs: C2H3CHO(150), C2H3(92); O(73), OH_rad(18); O(73), CO(67); +- equation: O(73) + C2H3CHO(150) <=> CH2O(97) + CH2CO(61) # Reaction 1206 + rate-constant: {A: 1.9e+07, b: 1.8, Ea: 0.22} + note: |- + Reaction index: Chemkin #1209; RMG #1194 + Library reaction: JetSurF2.0 + Flux pairs: C2H3CHO(150), CH2CO(61); O(73), CH2O(97); +- equation: OH_rad(18) + C2H3CHO(150) <=> H2O(75) + CO(67) + C2H3(92) # Reaction 1207 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -0.447} + note: |- + Reaction index: Chemkin #1210; RMG #1195 + Library reaction: JetSurF2.0 + Flux pairs: C2H3CHO(150), C2H3(92); OH_rad(18), H2O(75); OH_rad(18), CO(67); +- equation: H_rad(19) + C2H3CO(91) <=> C2H3CHO(150) # Reaction 1208 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1211; RMG #1196 + Library reaction: JetSurF2.0 + Flux pairs: H_rad(19), C2H3CHO(150); C2H3CO(91), C2H3CHO(150); +- equation: C2H3CHO(150) + 2BF_radical_2(6) <=> C2H3CO(91) + 2BF(1) # Reaction 1209 + rate-constant: {A: 1.94e-04, b: 4.68, Ea: 6.31} + note: |- + Reaction index: Chemkin #1212; RMG #1197 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_2(6), 2BF(1); C2H3CHO(150), C2H3CO(91); + Estimated using template [CO_sec;C_sec_rad] for rate rule [CO/H/OneDe;C_rad/H/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction +- equation: C2H3CHO(150) + 2BF_radical_1(4) <=> C2H3CO(91) + 2BF(1) # Reaction 1210 + rate-constant: {A: 1.94e-04, b: 4.68, Ea: 6.31} + note: |- + Reaction index: Chemkin #1213; RMG #1198 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_1(4), 2BF(1); C2H3CHO(150), C2H3CO(91); + Estimated using template [CO_sec;C_sec_rad] for rate rule [CO/H/OneDe;C_rad/H/NonDeC] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction +- equation: C2H3CO(91) + 2BF(1) <=> C2H3CHO(150) + 2BF_radical_3(8) # Reaction 1211 + rate-constant: {A: 15.0049, b: 3.474, Ea: 3.565} + note: |- + Reaction index: Chemkin #1214; RMG #1199 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); C2H3CO(91), C2H3CHO(150); + Estimated using template [C/H2/CdCs;Y_rad] for rate rule [C/H2/CdCs;CO_rad/OneDe] + Euclidian distance = 3.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C2H3CHO(150) + 2BF_radical_0(2) <=> C2H3CO(91) + 2BF(1) # Reaction 1212 + rate-constant: {A: 3.8e+11, b: 0.0, Ea: 7.21} + note: |- + Reaction index: Chemkin #1215; RMG #1200 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_0(2), 2BF(1); C2H3CHO(150), C2H3CO(91); + Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/Cs] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction +- equation: C2H3CHO(150) + C8H11O(10) <=> C2H3CO(91) + 2BF(1) # Reaction 1213 + rate-constant: {A: 0.0254727, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #1216; RMG #1201 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); C2H3CHO(150), C2H3CO(91); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [CO/H/OneDe;Cd_rad/Cd] + Euclidian distance = 3.0 + family: H_Abstraction +- equation: C2H3CHO(150) + C8H11O(12) <=> C2H3CO(91) + 2BF(1) # Reaction 1214 + rate-constant: {A: 0.0254727, b: 4.126, Ea: 10.322} + note: |- + Reaction index: Chemkin #1217; RMG #1202 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); C2H3CHO(150), C2H3CO(91); + Estimated using template [X_H;Cd_rad/Cd] for rate rule [CO/H/OneDe;Cd_rad/Cd] + Euclidian distance = 3.0 + family: H_Abstraction +- equation: C2H3CHO(150) + C8H11O(14) <=> C2H3CO(91) + 2BF(1) # Reaction 1215 + rate-constant: {A: 8.13e+10, b: 0.0, Ea: 3.68} + note: |- + Reaction index: Chemkin #1218; RMG #1203 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); C2H3CHO(150), C2H3CO(91); + Estimated using template [CO_sec;Cd_rad] for rate rule [CO/H/OneDe;Cd_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: C2H3CHO(150) <=> CO(67) + C2H4(30) # Reaction 1216 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.29, 0.7701, -0.207, 0.02937] + - [22.47, 0.679, -0.02278, -0.04915] + - [-0.4933, 0.2137, 0.05166, -0.01871] + - [-0.2487, 0.03026, 0.03041, 3.731e-03] + - [-0.1006, -0.01797, 6.766e-03, 6.249e-03] + - [-0.03154, -0.01866, -2.568e-03, 2.819e-03] + note: |- + Reaction index: Chemkin #1219; RMG #1204 + Library reaction: restart + Flux pairs: C2H3CHO(150), CO(67); C2H3CHO(150), C2H4(30); +- equation: C2H3CO(91) + PB8(20) <=> C2H3CHO(150) + 2BF(1) # Reaction 1217 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1220; RMG #1205 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C2H3CO(91) + PB9(21) <=> C2H3CHO(150) + 2BF(1) # Reaction 1218 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1221; RMG #1206 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + PB10(22) <=> C2H3CHO(150) + 2BF(1) # Reaction 1219 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1222; RMG #1207 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + C2H3(92) <=> H_rad(19) + C3H5-A(151) # Reaction 1220 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.12e+29, b: -4.95, Ea: 8.0} + - {P: 0.1 atm, A: 4.86e+30, b: -5.03, Ea: 11.3} + - {P: 1.0 atm, A: 5.3e+29, b: -4.57, Ea: 14.4} + - {P: 10.0 atm, A: 1.32e+30, b: -4.54, Ea: 19.3} + - {P: 100.0 atm, A: 5.16e+28, b: -4.03, Ea: 23.8} + note: |- + Reaction index: Chemkin #1223; RMG #1208 + Library reaction: CurranPentane +- equation: CH3(29) + C2H3(92) <=> H_rad(19) + C3H5-A(151) # Reaction 1221 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.73e+15, b: -0.77, Ea: 1.196} + - {P: 0.1 atm, A: 2.06e+13, b: -0.074, Ea: 1.429} + - {P: 1.0 atm, A: 4.48e+10, b: 0.6, Ea: 1.422} + - {P: 10.0 atm, A: 4.1e+06, b: 1.71, Ea: 1.057} + - {P: 100.0 atm, A: 0.137, b: 3.91, Ea: -0.354} + note: |- + Reaction index: Chemkin #1224; RMG #1208 + Library reaction: CurranPentane +- equation: C3H6(33) <=> H_rad(19) + C3H5-A(151) # Reaction 1222 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 9.16e+74, b: -17.6, Ea: 120.0} + - {P: 0.1 atm, A: 1.73e+70, b: -16.0, Ea: 120.0} + - {P: 1.0 atm, A: 1.08e+71, b: -15.9, Ea: 124.86} + - {P: 10.0 atm, A: 6.4e+65, b: -14.2, Ea: 125.0} + - {P: 100.0 atm, A: 8.05e+56, b: -11.5, Ea: 122.0} + note: |- + Reaction index: Chemkin #1225; RMG #1209 + Library reaction: CurranPentane +- equation: C3H6(33) <=> H_rad(19) + C3H5-A(151) # Reaction 1223 + duplicate: true + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.98e+54, b: -12.3, Ea: 101.2} + - {P: 0.1 atm, A: 1.37e+43, b: -8.87, Ea: 96.365} + - {P: 1.0 atm, A: 6.28e+42, b: -8.51, Ea: 98.004} + - {P: 10.0 atm, A: 4.73e+35, b: -6.26, Ea: 95.644} + - {P: 100.0 atm, A: 4.34e+28, b: -4.06, Ea: 93.114} + note: |- + Reaction index: Chemkin #1226; RMG #1209 + Library reaction: CurranPentane +- equation: O(73) + C3H6(33) <=> OH_rad(18) + C3H5-A(151) # Reaction 1224 + rate-constant: {A: 5.24e+11, b: 0.7, Ea: 5.884} + note: |- + Reaction index: Chemkin #1227; RMG #1210 + Library reaction: CurranPentane + Flux pairs: C3H6(33), C3H5-A(151); O(73), OH_rad(18); +- equation: OH_rad(18) + C3H6(33) <=> H2O(75) + C3H5-A(151) # Reaction 1225 + rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1.051} + note: |- + Reaction index: Chemkin #1228; RMG #1211 + Library reaction: CurranPentane + Flux pairs: C3H6(33), C3H5-A(151); OH_rad(18), H2O(75); +- equation: hydroperoxyl(17) + C3H6(33) <=> H2O2(124) + C3H5-A(151) # Reaction 1226 + rate-constant: {A: 0.0307, b: 4.403, Ea: 13.547} + note: |- + Reaction index: Chemkin #1229; RMG #1212 + Library reaction: CurranPentane + Flux pairs: C3H6(33), C3H5-A(151); hydroperoxyl(17), H2O2(124); +- equation: H_rad(19) + C3H6(33) <=> H2(54) + C3H5-A(151) # Reaction 1227 + rate-constant: {A: 3.644e+05, b: 2.455, Ea: 4.361} + note: |- + Reaction index: Chemkin #1230; RMG #1213 + Library reaction: CurranPentane + Flux pairs: C3H6(33), C3H5-A(151); H_rad(19), H2(54); +- equation: hydroperoxyl(17) + C3H5-A(151) <=> H2O(75) + C2H3CHO(150) # Reaction 1228 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3.421} + - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2.341} + - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 0.595} + - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2.678} + - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 0.928} + note: |- + Reaction index: Chemkin #1231; RMG #1214 + Library reaction: CurranPentane + Flux pairs: C3H5-A(151), C2H3CHO(150); hydroperoxyl(17), H2O(75); +- equation: O2(16) + C3H6(33) <=> hydroperoxyl(17) + C3H5-A(151) # Reaction 1229 + rate-constant: {A: 5.96e+19, b: -1.67, Ea: 46.192} + note: |- + Reaction index: Chemkin #1232; RMG #1215 + Library reaction: CurranPentane + Flux pairs: C3H6(33), C3H5-A(151); O2(16), hydroperoxyl(17); +- equation: CH3(29) + C3H6(33) <=> CH4(72) + C3H5-A(151) # Reaction 1230 + rate-constant: {A: 2.21, b: 3.5, Ea: 5.675} + note: |- + Reaction index: Chemkin #1233; RMG #1216 + Library reaction: CurranPentane + Flux pairs: C3H6(33), C3H5-A(151); CH3(29), CH4(72); +- equation: O(73) + C3H5-A(151) <=> H_rad(19) + C2H3CHO(150) # Reaction 1231 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1234; RMG #1217 + Library reaction: CurranPentane + Flux pairs: C3H5-A(151), C2H3CHO(150); O(73), H_rad(19); +- equation: OH_rad(18) + C3H5-A(151) => H_rad(19) + H_rad(19) + C2H3CHO(150) # Reaction 1232 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 5.3e+37, b: -6.71, Ea: 29.306} + - {P: 1.0 atm, A: 4.2e+32, b: -5.16, Ea: 30.126} + - {P: 10.0 atm, A: 1.6e+20, b: -1.56, Ea: 26.33} + note: |- + Reaction index: Chemkin #1235; RMG #1218 + Library reaction: CurranPentane + Flux pairs: C3H5-A(151), C2H3CHO(150); OH_rad(18), H_rad(19); OH_rad(18), H_rad(19); +- equation: C2H5(35) + C3H5-A(151) <=> C2H4(30) + C3H6(33) # Reaction 1233 + rate-constant: {A: 4.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1236; RMG #1219 + Library reaction: CurranPentane + Flux pairs: C3H5-A(151), C3H6(33); C2H5(35), C2H4(30); +- equation: O2(16) + C3H5-A(151) <=> OH_rad(18) + C2H3CHO(150) # Reaction 1234 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0 atm, A: 1.82e+13, b: -0.41, Ea: 22.859} + - {P: 10.0 atm, A: 2.47e+13, b: -0.45, Ea: 23.017} + note: |- + Reaction index: Chemkin #1237; RMG #1220 + Library reaction: CurranPentane + Flux pairs: C3H5-A(151), C2H3CHO(150); O2(16), OH_rad(18); +- equation: HCO(149) + C3H5-A(151) <=> CO(67) + C3H6(33) # Reaction 1235 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1238; RMG #1221 + Library reaction: CurranPentane + Flux pairs: C3H5-A(151), C3H6(33); HCO(149), CO(67); +- equation: H_rad(19) + C4H4O(45) <=> CO(67) + C3H5-A(151) # Reaction 1236 + duplicate: true + rate-constant: {A: 6.6e+13, b: -0.02, Ea: 2.74} + note: |- + Reaction index: Chemkin #1239; RMG #1222 + Library reaction: CurranPentane +- equation: H_rad(19) + C4H4O(45) <=> CO(67) + C3H5-A(151) # Reaction 1237 + duplicate: true + rate-constant: {A: 5.9e+06, b: 2.0, Ea: 1.3} + note: |- + Reaction index: Chemkin #1240; RMG #1222 + Library reaction: CurranPentane +- equation: OH_rad(18) + C4H4O(45) <=> CO2(114) + C3H5-A(151) # Reaction 1238 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1241; RMG #1223 + Library reaction: CurranPentane + Flux pairs: C4H4O(45), C3H5-A(151); OH_rad(18), CO2(114); +- equation: C2H3(92) + C2H5(35) <=> CH3(29) + C3H5-A(151) # Reaction 1239 + rate-constant: {A: 3.9e+32, b: -5.22, Ea: 19.747} + note: |- + Reaction index: Chemkin #1242; RMG #1224 + Library reaction: JetSurF2.0 + Flux pairs: C2H5(35), C3H5-A(151); C2H3(92), CH3(29); +- equation: hydroperoxyl(17) + C3H5-A(151) <=> OH_rad(18) + CH2O(97) + C2H3(92) # Reaction 1240 + rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1243; RMG #1225 + Library reaction: JetSurF2.0 + Flux pairs: C3H5-A(151), C2H3(92); hydroperoxyl(17), OH_rad(18); hydroperoxyl(17), CH2O(97); +- equation: C3H5-A(151) + PB8(20) <=> C3H6(33) + 2BF(1) # Reaction 1241 + rate-constant: {A: 1.566e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1244; RMG #1226 + Library reaction: restart + Flux pairs: PB8(20), 2BF(1); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + Multiplied by reaction path degeneracy 2.0 +- equation: C3H5-A(151) + PB9(21) <=> C3H6(33) + 2BF(1) # Reaction 1242 + rate-constant: {A: 2700.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1245; RMG #1227 + Library reaction: restart + Flux pairs: PB9(21), 2BF(1); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 4.0 +- equation: C3H5-A(151) + PB10(22) <=> C3H6(33) + 2BF(1) # Reaction 1243 + rate-constant: {A: 2700.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1246; RMG #1228 + Library reaction: restart + Flux pairs: PB10(22), 2BF(1); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 4.0 +- equation: C3H5-A(151) + NC3H7(24) <=> C3H6(33) + C3H6(33) # Reaction 1244 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: -0.13} + note: |- + Reaction index: Chemkin #1247; RMG #1229 + Template reaction: Disproportionation + Flux pairs: NC3H7(24), C3H6(33); C3H5-A(151), C3H6(33); + Matched reaction 23 C3H5 + C3H7-2 <=> C3H6 + C3H6-2 in Disproportionation/training + This reaction matched rate rule [Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R] + family: Disproportionation +- equation: C3H5-A(151) + IC3H7(43) <=> C3H6(33) + C3H6(33) # Reaction 1245 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1248; RMG #1230 + Library reaction: restart + Flux pairs: IC3H7(43), C3H6(33); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 12.0 +- equation: C3H5-A(151) + 2BF_radical_3(8) <=> C3H6(33) + C8H10O(84) # Reaction 1246 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 0.722} + note: |- + Reaction index: Chemkin #1249; RMG #1231 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 +- equation: C3H5-A(151) + 2BF_radical_2(6) <=> C3H6(33) + C8H10O(84) # Reaction 1247 + rate-constant: {A: 7.8834e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #1250; RMG #1232 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 4.0 +- equation: C8H10O(94) <=> C3H5-A(151) + C5H5O(25) # Reaction 1248 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.77, -1.247, -0.2162, 0.02906] + - [27.53, 1.058, -0.2123, -9.284e-03] + - [-0.02876, 0.5382, -0.03001, -0.0294] + - [-0.2594, 0.251, 0.02302, -0.01589] + - [-0.1509, 0.1256, 0.02059, -5.199e-03] + - [-0.0721, 0.05679, 0.01436, -2.094e-03] + note: |- + Reaction index: Chemkin #1251; RMG #1233 + Library reaction: restart + Flux pairs: C8H10O(94), C3H5-A(151); C8H10O(94), C5H5O(25); +- equation: C3H5-A(151) + C6H7O(36) <=> C3H6(33) + C6H6O(65) # Reaction 1249 + rate-constant: {A: 7.8834e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #1252; RMG #1234 + Library reaction: restart + Flux pairs: C6H7O(36), C6H6O(65); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 4.0 +- equation: C3H5-A(151) + C6H7O(39) <=> C3H6(33) + C6H6O(65) # Reaction 1250 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1253; RMG #1235 + Library reaction: restart + Flux pairs: C6H7O(39), C6H6O(65); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: C3H6(33) + C6H6O(65) <=> C3H5-A(151) + C6H7O(39) # Reaction 1251 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.76, -0.2807, -0.1541, -0.05146] + - [22.77, 0.2606, 0.1322, 0.03377] + - [0.1543, 0.03261, 0.02621, 0.01596] + - [0.01636, -0.01104, -3.584e-03, 1.579e-03] + - [-8.273e-03, -9.053e-03, -5.433e-03, -2.028e-03] + - [-2.861e-04, -2.786e-03, -2.225e-03, -1.408e-03] + note: |- + Reaction index: Chemkin #1254; RMG #1236 + Library reaction: restart + Flux pairs: C6H6O(65), C6H7O(39); C3H6(33), C3H5-A(151); +- equation: C3H6(33) + C6H6O(65) <=> C3H5-A(151) + C6H7O(36) # Reaction 1252 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.81, -0.06262, -0.04173, -0.0215] + - [31.64, 0.0536, 0.03507, 0.01738] + - [0.2909, 5.203e-03, 3.92e-03, 2.493e-03] + - [0.03293, 7.057e-04, 5.566e-04, 3.845e-04] + - [-0.02086, 5.25e-05, 4.713e-05, 3.83e-05] + - [-0.01312, 2.95e-06, -2.788e-05, -4.542e-05] + note: |- + Reaction index: Chemkin #1255; RMG #1237 + Library reaction: restart + Flux pairs: C6H6O(65), C6H7O(36); C3H6(33), C3H5-A(151); +- equation: C8H10O(94) <=> C3H5-A(151) + C5H5O(46) # Reaction 1253 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.98, -0.5633, -0.3807, 0.04192] + - [34.21, 1.327, -0.09223, -0.07922] + - [0.3498, 0.4238, 0.07764, -0.02992] + - [-0.2076, 0.1316, 0.06309, -4.439e-03] + - [-0.1537, 0.06485, 0.03085, -2.906e-03] + - [-0.07435, 0.02684, 0.01237, -8.344e-04] + note: |- + Reaction index: Chemkin #1256; RMG #1238 + Library reaction: restart + Flux pairs: C8H10O(94), C3H5-A(151); C8H10O(94), C5H5O(46); +- equation: C3H5-A(151) + 2BF_radical_1(4) <=> C3H6(33) + C8H10O(94) # Reaction 1254 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1257; RMG #1239 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(94); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 +- equation: C3H5-A(151) + 2BF_radical_2(6) <=> C3H6(33) + C8H10O(94) # Reaction 1255 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1258; RMG #1240 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(94); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 +- equation: C3H5-A(151) + C8H13O2(105) <=> C3H6(33) + C8H12O2(106) # Reaction 1256 + rate-constant: {A: 1.566e+12, b: 0.0, Ea: 0.619} + note: |- + Reaction index: Chemkin #1259; RMG #1241 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + Multiplied by reaction path degeneracy 2.0 +- equation: C3H5-A(151) + C8H11O(76) <=> C3H6(33) + C8H10O(121) # Reaction 1257 + rate-constant: {A: 1.566e+12, b: 0.0, Ea: 0.386} + note: |- + Reaction index: Chemkin #1260; RMG #1242 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(121); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R + Multiplied by reaction path degeneracy 2.0 +- equation: C2H4(30) + C6H6O(65) <=> C3H5-A(151) + C5H5O(25) # Reaction 1258 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.56, -2.035, -0.3956, -0.0667] + - [18.96, 1.261, 0.129, 0.03841] + - [0.08952, 0.3831, 0.0763, -2.747e-03] + - [-0.226, 0.1188, 0.06518, -4.096e-03] + - [-0.09512, 0.04523, 0.02147, 2.873e-03] + - [-0.03584, 0.02028, -1.093e-03, 1.608e-03] + note: |- + Reaction index: Chemkin #1261; RMG #1243 + Library reaction: restart + Flux pairs: C6H6O(65), C5H5O(25); C2H4(30), C3H5-A(151); +- equation: C3H5-A(151) + C5H5O(25) <=> C8H10O(127) # Reaction 1259 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [13.1, 0.2333, -0.03376, 4.157e-03] + - [-0.6164, 0.4173, -0.05169, 3.952e-03] + - [-0.4612, 0.3014, -0.01905, -3.533e-03] + - [-0.3249, 0.1794, 5.743e-03, -6.366e-03] + - [-0.2114, 0.09022, 0.01286, -3.709e-03] + - [-0.1281, 0.03877, 8.775e-03, 9.269e-05] + note: |- + Reaction index: Chemkin #1262; RMG #1244 + Library reaction: restart + Flux pairs: C3H5-A(151), C8H10O(127); C5H5O(25), C8H10O(127); +- equation: C3H5-A(151) + C5H5O(25) <=> C8H10O(128) # Reaction 1260 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.953, -8.136e-03, -0.1785, -0.0511] + - [0.1905, 0.5659, 0.02198, 0.02631] + - [-0.3942, 0.2736, -0.02945, -5.936e-04] + - [-0.4251, 0.195, 0.01407, -4.423e-03] + - [-0.2397, 0.1085, 0.02362, -1.723e-04] + - [-0.0925, 0.04192, 0.01038, 8.797e-04] + note: |- + Reaction index: Chemkin #1263; RMG #1245 + Library reaction: restart + Flux pairs: C3H5-A(151), C8H10O(128); C5H5O(25), C8H10O(128); +- equation: C8H10O(127) <=> C3H5-A(151) + C5H5O(46) # Reaction 1261 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.83, 0.51, -0.1625, 0.02212] + - [30.47, 0.597, -0.1194, -0.01889] + - [-0.05627, 0.2326, 5.169e-03, -0.02916] + - [-0.1024, 0.08062, 0.02556, -0.01498] + - [-0.07941, 0.04455, 0.01044, -4.042e-03] + - [-0.05205, 0.02637, 2.313e-03, -1.09e-03] + note: |- + Reaction index: Chemkin #1264; RMG #1246 + Library reaction: restart + Flux pairs: C8H10O(127), C3H5-A(151); C8H10O(127), C5H5O(46); +- equation: C3H5-A(151) + C5H5O(25) <=> C8H10O(129) # Reaction 1262 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.054, 0.2023, -0.1782, -0.04376] + - [1.141, 0.8377, 9.326e-03, 0.02747] + - [-0.4487, 0.381, -0.01531, -0.0115] + - [-0.448, 0.1936, 0.03937, -9.966e-03] + - [-0.1953, 0.07235, 0.03358, 2.274e-03] + - [-0.06336, 0.01442, 6.693e-03, 5.024e-03] + note: |- + Reaction index: Chemkin #1265; RMG #1247 + Library reaction: restart + Flux pairs: C3H5-A(151), C8H10O(129); C5H5O(25), C8H10O(129); +- equation: C3H5-A(151) + C5H5O(25) <=> C8H10O(130) # Reaction 1263 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.04, 0.1177, -0.1787, -0.0466] + - [1.824, 0.7356, 0.01357, 0.02775] + - [-0.2838, 0.3484, -0.02438, -6.829e-03] + - [-0.4949, 0.2039, 0.02745, -8.523e-03] + - [-0.2112, 0.09239, 0.03065, 4.611e-04] + - [-0.04551, 0.02717, 9.496e-03, 3.284e-03] + note: |- + Reaction index: Chemkin #1266; RMG #1248 + Library reaction: restart + Flux pairs: C3H5-A(151), C8H10O(130); C5H5O(25), C8H10O(130); +- equation: C3H5-A(151) + C5H5O(25) <=> C8H10O(131) # Reaction 1264 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.757, 0.09845, -0.1787, -0.04732] + - [1.814, 0.7119, 0.01502, 0.02767] + - [-0.1221, 0.3397, -0.02571, -5.73e-03] + - [-0.4691, 0.2048, 0.02496, -8.008e-03] + - [-0.2527, 0.09601, 0.02975, 1.806e-04] + - [-0.07979, 0.02966, 9.947e-03, 2.866e-03] + note: |- + Reaction index: Chemkin #1267; RMG #1249 + Library reaction: restart + Flux pairs: C3H5-A(151), C8H10O(131); C5H5O(25), C8H10O(131); +- equation: C2H4(30) + C7H8O(58) <=> C3H5-A(151) + C6H7O(36) # Reaction 1265 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.53, -0.4804, -0.2235, -0.04552] + - [21.4, 0.3818, 0.1524, 9.901e-03] + - [0.063, 0.101, 0.06272, 0.02367] + - [-0.1584, 0.01591, 0.0158, 0.01109] + - [-0.1095, -8.057e-03, -2.447e-03, 1.539e-03] + - [-0.03118, -0.01288, -6.699e-03, -1.65e-03] + note: |- + Reaction index: Chemkin #1268; RMG #1250 + Library reaction: restart + Flux pairs: C7H8O(58), C6H7O(36); C2H4(30), C3H5-A(151); +- equation: C8H10O(84) <=> C3H5-A(151) + C5H5O(25) # Reaction 1266 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.89, -2.231, -0.3978, 0.05582] + - [31.77, 2.168, -0.2198, -0.03898] + - [-0.078, 0.7149, 0.1273, -0.03831] + - [-0.4566, 0.1137, 0.1162, 1.13e-03] + - [-0.1565, 0.01498, 0.03107, 4.872e-03] + - [-0.04818, 0.02718, -7.272e-03, -1.311e-03] + note: |- + Reaction index: Chemkin #1269; RMG #1251 + Library reaction: restart + Flux pairs: C8H10O(84), C3H5-A(151); C8H10O(84), C5H5O(25); +- equation: C8H10O(127) <=> C3H5-A(151) + CdCCdCCJdO(51) # Reaction 1267 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.67, 0.07362, -0.2341, -0.04786] + - [26.05, 0.5434, -0.07428, 0.03079] + - [-0.1592, 0.245, -0.05098, -0.01181] + - [-0.2023, 0.1404, 6.746e-03, -0.01047] + - [-0.1372, 0.07606, 0.01623, -3.671e-03] + - [-0.08471, 0.03522, 9.126e-03, -6.771e-04] + note: |- + Reaction index: Chemkin #1270; RMG #1252 + Library reaction: restart + Flux pairs: C8H10O(127), C3H5-A(151); C8H10O(127), CdCCdCCJdO(51); +- equation: C3H5-A(151) + C7H9O(40) <=> C3H6(33) + C7H8O(58) # Reaction 1268 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1271; RMG #1253 + Library reaction: restart + Flux pairs: C7H9O(40), C7H8O(58); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 +- equation: C3H5-A(151) + 2BF_radical_0(2) <=> C3H6(33) + C8H10O(127) # Reaction 1269 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1272; RMG #1254 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 4.0 +- equation: C3H5-A(151) + 2BF_radical_1(4) <=> C3H6(33) + C8H10O(127) # Reaction 1270 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1273; RMG #1255 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: C3H6(33) + 2BF_radical_2(6) <=> C3H5-A(151) + 2BF(1) # Reaction 1271 + rate-constant: {A: 9.78193e-04, b: 4.26, Ea: 6.64} + note: |- + Reaction index: Chemkin #1274; RMG #1256 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_2(6), 2BF(1); C3H6(33), C3H5-A(151); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C3H6(33) + 2BF_radical_1(4) <=> C3H5-A(151) + 2BF(1) # Reaction 1272 + rate-constant: {A: 9.78193e-04, b: 4.26, Ea: 6.64} + note: |- + Reaction index: Chemkin #1275; RMG #1257 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_1(4), 2BF(1); C3H6(33), C3H5-A(151); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C3H6(33) + 2BF_radical_3(8) <=> C3H5-A(151) + 2BF(1) # Reaction 1273 + rate-constant: {A: 2.691e-03, b: 4.34, Ea: 14.3} + note: |- + Reaction index: Chemkin #1276; RMG #1258 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_3(8), 2BF(1); C3H6(33), C3H5-A(151); + From training reaction 1000 used for C/H3/Cd\H_Cd\H2;C_rad/H/CdCs + Exact match found for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H/CdCs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C3H6(33) + 2BF_radical_0(2) <=> C3H5-A(151) + 2BF(1) # Reaction 1274 + rate-constant: {A: 2.96135e-04, b: 4.545, Ea: 4.565} + note: |- + Reaction index: Chemkin #1277; RMG #1259 + Template reaction: H_Abstraction + Flux pairs: 2BF_radical_0(2), 2BF(1); C3H6(33), C3H5-A(151); + Estimated using an average for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C3H6(33) + C8H11O(10) <=> C3H5-A(151) + 2BF(1) # Reaction 1275 + rate-constant: {A: 3.09e-03, b: 4.34, Ea: 7.7} + note: |- + Reaction index: Chemkin #1278; RMG #1260 + Template reaction: H_Abstraction + Flux pairs: C8H11O(10), 2BF(1); C3H6(33), C3H5-A(151); + From training reaction 1014 used for C/H3/Cd\H_Cd\H2;Cd_rad/Cd + Exact match found for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C3H6(33) + C8H11O(12) <=> C3H5-A(151) + 2BF(1) # Reaction 1276 + rate-constant: {A: 3.09e-03, b: 4.34, Ea: 7.7} + note: |- + Reaction index: Chemkin #1279; RMG #1261 + Template reaction: H_Abstraction + Flux pairs: C8H11O(12), 2BF(1); C3H6(33), C3H5-A(151); + From training reaction 1014 used for C/H3/Cd\H_Cd\H2;Cd_rad/Cd + Exact match found for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C3H6(33) + C8H11O(14) <=> C3H5-A(151) + 2BF(1) # Reaction 1277 + rate-constant: {A: 3.30854e-03, b: 4.34, Ea: 1.667} + note: |- + Reaction index: Chemkin #1280; RMG #1262 + Template reaction: H_Abstraction + Flux pairs: C8H11O(14), 2BF(1); C3H6(33), C3H5-A(151); + Estimated using template [C/H3/Cd\H_Cd\H2;Cd_sec_rad] for rate rule [C/H3/Cd\H_Cd\H2;Cd_rad/NonDeO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: H_rad(19) + 2BF_radical_0(2) <=> H2(54) + C8H10O(127) # Reaction 1278 + rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1281; RMG #1263 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: H_rad(19) + 2BF_radical_1(4) <=> H2(54) + C8H10O(127) # Reaction 1279 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 2.826} + note: |- + Reaction index: Chemkin #1282; RMG #1264 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); H_rad(19), H2(54); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: OH_rad(18) + 2BF_radical_0(2) <=> H2O(75) + C8H10O(127) # Reaction 1280 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1283; RMG #1265 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + 2BF_radical_1(4) <=> H2O(75) + C8H10O(127) # Reaction 1281 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 1.207} + note: |- + Reaction index: Chemkin #1284; RMG #1266 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); OH_rad(18), H2O(75); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: HCO(149) + 2BF_radical_0(2) <=> CH2O(97) + C8H10O(127) # Reaction 1282 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1285; RMG #1267 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + 2BF_radical_1(4) <=> CH2O(97) + C8H10O(127) # Reaction 1283 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1286; RMG #1268 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); HCO(149), CH2O(97); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: O2(16) + C3H5-A(151) <=> C3H5O2(152) # Reaction 1284 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.89, 0.7561, -0.1213, 2.59e-03] + - [-0.3939, 0.9036, -0.04255, -0.03137] + - [-0.2667, 0.2422, 0.05829, -0.01208] + - [-0.04672, -8.493e-03, 0.03102, 7.467e-03] + - [0.01429, -0.02955, 1.296e-03, 5.267e-03] + - [8.624e-03, -6.627e-03, -3.187e-03, 5.264e-05] + note: |- + Reaction index: Chemkin #1287; RMG #1269 + Library reaction: restart + Flux pairs: O2(16), C3H5O2(152); C3H5-A(151), C3H5O2(152); +- equation: C3H5O2(152) <=> OH_rad(18) + C2H3CHO(150) # Reaction 1285 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.483, 1.702, -0.157, -0.04789] + - [11.62, 0.3073, 0.1454, 0.02885] + - [0.01237, -0.02575, 5.286e-04, 0.0119] + - [0.07776, -0.02597, -0.01526, -4.916e-03] + - [0.03708, -5.61e-04, -2.22e-03, -2.553e-03] + - [-2.731e-03, 5.646e-03, 3.115e-03, 8.613e-04] + note: |- + Reaction index: Chemkin #1288; RMG #1270 + Library reaction: restart + Flux pairs: C3H5O2(152), OH_rad(18); C3H5O2(152), C2H3CHO(150); +- equation: hydroperoxyl(17) + C5H4O3(81) <=> hydroperoxyl(17) + C5H4O3(82) # Reaction 1286 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.7, -2.555e-04, -1.783e-04, -1.006e-04] + - [18.94, 2.358e-04, 1.645e-04, 9.281e-05] + - [0.2139, -8.163e-05, -5.693e-05, -3.211e-05] + - [0.03265, 1.078e-05, 7.51e-06, 4.229e-06] + - [6.846e-03, -1.116e-06, -7.76e-07, -4.353e-07] + - [3.609e-03, -1.907e-08, -1.372e-08, -8.195e-09] + note: |- + Reaction index: Chemkin #1289; RMG #1271 + Library reaction: restart + Flux pairs: C5H4O3(81), C5H4O3(82); hydroperoxyl(17), hydroperoxyl(17); +- equation: hydroperoxyl(17) + C5H5O(25) <=> H_rad(19) + C5H5O3(31) # Reaction 1287 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.143, -0.02558, -0.01739, -9.336e-03] + - [11.16, 0.02144, 0.01455, 7.777e-03] + - [0.309, 6.025e-03, 4.048e-03, 2.121e-03] + - [0.06598, -3.915e-03, -2.613e-03, -1.349e-03] + - [2.032e-03, -2.264e-03, -1.523e-03, -7.996e-04] + - [-0.01173, 1.491e-04, 8.173e-05, 2.291e-05] + note: |- + Reaction index: Chemkin #1290; RMG #1272 + Library reaction: restart + Flux pairs: C5H5O(25), C5H5O3(31); hydroperoxyl(17), H_rad(19); +- equation: CH3(29) + C8H13O2(105) <=> CH4(72) + C8H12O2(106) # Reaction 1288 + rate-constant: {A: 3.54362e+12, b: -0.187, Ea: 0.0} + note: |- + Reaction index: Chemkin #1291; RMG #1273 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +- equation: '[CH]1CC1(153) <=> C3H5-A(151)' # Reaction 1289 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.316, 1.815, -0.1072, -0.03992] + - [3.314, 0.07182, 0.04442, 0.02115] + - [-0.2927, 0.04824, 0.02271, 6.304e-03] + - [-0.02111, 6.23e-03, -6.003e-04, -1.231e-03] + - [0.02174, 1.11e-03, -2.488e-03, -1.184e-03] + - [7.498e-03, 2.994e-03, -8.063e-04, -4.089e-04] + note: |- + Reaction index: Chemkin #1292; RMG #1274 + Library reaction: restart + Flux pairs: [CH]1CC1(153), C3H5-A(151); +- equation: CH2CHO(115) + 2BF_radical_0(2) <=> CH3CHO(119) + C8H10O(127) # Reaction 1290 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1293; RMG #1275 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + 2BF_radical_1(4) <=> CH3CHO(119) + C8H10O(127) # Reaction 1291 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1294; RMG #1276 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: OH_rad(18) + C7H9O(40) <=> H2O(75) + C7H8O(58) # Reaction 1292 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1295; RMG #1277 + Library reaction: restart + Flux pairs: C7H9O(40), C7H8O(58); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + CH2CHO(115) <=> H2O2(124) + CH2CO(61) # Reaction 1293 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1296; RMG #1278 + Library reaction: restart + Flux pairs: CH2CHO(115), CH2CO(61); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R +- equation: OH_rad(18) + C8H11O(76) <=> H2O(75) + C8H10O(122) # Reaction 1294 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1297; RMG #1279 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(122); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + 2BF_radical_3(8) <=> C2H3CHO(150) + C8H10O(84) # Reaction 1295 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.473} + note: |- + Reaction index: Chemkin #1298; RMG #1280 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + 2BF_radical_2(6) <=> C2H3CHO(150) + C8H10O(84) # Reaction 1296 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1299; RMG #1281 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + C8H13O2(105) <=> C2H3CHO(150) + C8H12O2(106) # Reaction 1297 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.392} + note: |- + Reaction index: Chemkin #1300; RMG #1282 + Library reaction: restart + Flux pairs: C8H13O2(105), C8H12O2(106); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: hydroperoxyl(17) + C8H11O(76) <=> H2O2(124) + C8H10O(122) # Reaction 1298 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1301; RMG #1283 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(122); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + 2BF_radical_0(2) <=> C2H3CHO(150) + C8H10O(127) # Reaction 1299 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1302; RMG #1284 + Library reaction: restart + Flux pairs: 2BF_radical_0(2), C8H10O(127); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + 2BF_radical_1(4) <=> C2H3CHO(150) + C8H10O(127) # Reaction 1300 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1303; RMG #1285 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(127); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C7H8O(101) <=> CO(67) + C6H8(154) # Reaction 1301 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.7, -0.3338, -0.0583, -0.05183] + - [21.14, 0.7916, -0.2254, 0.07299] + - [0.0993, 0.5444, -0.06507, -0.04969] + - [-0.1936, 0.2067, 0.07881, -0.02104] + - [-0.1679, -9.839e-03, 0.05628, 0.0152] + - [-0.1037, -0.0542, -3.2e-03, 0.01279] + note: |- + Reaction index: Chemkin #1304; RMG #1286 + Library reaction: restart + Flux pairs: C7H8O(101), CO(67); C7H8O(101), C6H8(154); +- equation: C7H8O(58) <=> CO(67) + C6H8(154) # Reaction 1302 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.95, 0.07505, -0.1936, -0.04401] + - [19.32, 0.4799, -0.04901, 0.02453] + - [-0.307, 0.2022, -0.05449, -0.01282] + - [-0.2246, 0.1336, -7.383e-03, -3.187e-03] + - [-0.1346, 0.08119, 3.098e-03, 3.187e-03] + - [-0.07942, 0.03578, 3.774e-03, 9.253e-04] + note: |- + Reaction index: Chemkin #1305; RMG #1287 + Library reaction: restart + Flux pairs: C7H8O(58), CO(67); C7H8O(58), C6H8(154); +- equation: C6H8(154) <=> C6H8(155) # Reaction 1303 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.155, 2.178, -0.3528, -0.05402] + - [-0.1312, 0.4803, 0.1182, -2.41e-03] + - [-0.07682, -0.0454, 0.0353, 0.03165] + - [-0.0854, 0.04677, -0.04298, 0.01791] + - [-0.1431, 0.1364, -0.03739, -6.717e-03] + - [-0.1199, 0.09748, 2.503e-03, -0.01877] + note: |- + Reaction index: Chemkin #1306; RMG #1288 + Library reaction: restart + Flux pairs: C6H8(154), C6H8(155); +- equation: C6H8(154) <=> C2H3(92) + c-C4H5(69) # Reaction 1304 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.71, 0.7993, -0.255, 0.02952] + - [22.29, 0.4922, -1.199e-03, -0.05402] + - [-0.626, 0.2153, 0.03494, -0.02285] + - [-0.3027, 0.08819, 0.03258, -7.805e-03] + - [-0.1543, 0.04039, 0.01697, -3.019e-04] + - [-0.07329, 0.01109, 7.776e-03, 2.532e-03] + note: |- + Reaction index: Chemkin #1307; RMG #1289 + Library reaction: restart + Flux pairs: C6H8(154), C2H3(92); C6H8(154), c-C4H5(69); +- equation: C6H8(155) <=> C2H3(92) + c-C4H5(69) # Reaction 1305 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.59, 1.26, -0.04524, 0.08853] + - [26.28, 0.3736, -0.07542, -0.07326] + - [-0.2743, 0.1934, 0.02328, -0.03308] + - [-0.2362, 0.06398, 0.03092, -6.664e-03] + - [-0.1878, 0.01776, 0.01496, 3.645e-03] + - [-0.1046, -3.244e-03, 5.082e-03, 5.085e-03] + note: |- + Reaction index: Chemkin #1308; RMG #1290 + Library reaction: restart + Flux pairs: C6H8(155), C2H3(92); C6H8(155), c-C4H5(69); +- equation: C6H8(154) <=> C2H3(92) + C4H5-N(68) # Reaction 1306 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.73, 0.4786, -0.5062, -0.0268] + - [28.15, 0.2367, -0.02726, -0.05051] + - [-0.9026, 0.4029, 0.1258, -0.01532] + - [-0.4212, 0.09802, 0.02962, -4.806e-03] + - [-0.184, -0.0438, 0.01004, 0.01673] + - [-0.08484, -7.793e-03, 0.01077, 7.593e-03] + note: |- + Reaction index: Chemkin #1309; RMG #1291 + Library reaction: restart + Flux pairs: C6H8(154), C2H3(92); C6H8(154), C4H5-N(68); +- equation: C6H8(154) <=> cC6H8-13(156) # Reaction 1307 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.347, 1.674, -0.2588, -0.05304] + - [-0.6884, 0.446, 0.02867, 0.02159] + - [-0.4075, 0.2291, -0.01299, 0.01571] + - [-0.2411, 0.1289, -0.01025, 2.744e-03] + - [-0.1159, 0.0573, -4.675e-03, -3.612e-03] + - [-0.03858, 0.01708, -1.506e-03, -5.419e-03] + note: |- + Reaction index: Chemkin #1310; RMG #1292 + Library reaction: restart + Flux pairs: C6H8(154), cC6H8-13(156); +- equation: C6H8(155) <=> cC6H8-13(156) # Reaction 1308 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.4, 0.5522, -0.4035, -0.05885] + - [2.823, 1.093, 0.05376, -0.0157] + - [-0.3781, 0.2637, 0.04331, 0.01576] + - [-0.2081, 0.08437, 6.981e-03, 0.01054] + - [-0.133, 0.05671, -3.099e-04, 1.516e-03] + - [-0.07747, 0.03509, 1.441e-03, -1.529e-03] + note: |- + Reaction index: Chemkin #1311; RMG #1293 + Library reaction: restart + Flux pairs: C6H8(155), cC6H8-13(156); +- equation: cC6H8-13(156) <=> C2H3(92) + c-C4H5(69) # Reaction 1309 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.32, 0.8255, -0.2657, 0.0211] + - [36.07, 0.5269, 1.992e-03, -0.05966] + - [-0.7425, 0.2071, 0.03776, -0.02431] + - [-0.2889, 0.06598, 0.03242, -5.19e-03] + - [-0.08638, 0.02087, 0.01463, 2.785e-03] + - [-0.02365, 3.336e-04, 5.151e-03, 4.069e-03] + note: |- + Reaction index: Chemkin #1312; RMG #1294 + Library reaction: restart + Flux pairs: cC6H8-13(156), C2H3(92); cC6H8-13(156), c-C4H5(69); +- equation: C6H8(154) <=> C6H8(157) # Reaction 1310 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.221, 1.159, -0.2452, -0.04533] + - [1.022, -0.2664, -9.498e-03, 0.04234] + - [0.5526, 0.1179, -0.1299, 0.02717] + - [0.04908, 0.3478, -0.08626, -0.01664] + - [-0.1346, 0.2218, 0.02007, -0.03384] + - [-0.09984, 0.01143, 0.05862, -9.297e-03] + note: |- + Reaction index: Chemkin #1313; RMG #1295 + Library reaction: restart + Flux pairs: C6H8(154), C6H8(157); +- equation: C6H8(155) <=> C6H8(157) # Reaction 1311 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.071, 0.2975, -0.3367, -0.02475] + - [4.259, 0.6965, 0.1351, 0.04088] + - [0.5467, 0.111, 0.02177, 0.04166] + - [0.1538, 0.1267, -0.07275, 2.057e-03] + - [-0.1262, 0.1493, -0.05743, -0.02574] + - [-0.1759, 0.07372, 3.268e-03, -0.02426] + note: |- + Reaction index: Chemkin #1314; RMG #1296 + Library reaction: restart + Flux pairs: C6H8(155), C6H8(157); +- equation: C6H8(157) <=> cC6H8-13(156) # Reaction 1312 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.05, -0.133, -0.2088, -0.02142] + - [8.477, 0.7495, 0.09543, 0.06693] + - [0.08145, 0.3565, -0.01226, 0.02505] + - [-0.04186, 0.1177, -0.04808, -0.01079] + - [-0.08844, 8.581e-03, -0.03414, -0.01639] + - [-0.05614, -3.896e-03, -4.02e-03, -7.324e-03] + note: |- + Reaction index: Chemkin #1315; RMG #1297 + Library reaction: restart + Flux pairs: C6H8(157), cC6H8-13(156); +- equation: C6H8(155) <=> C2H3(92) + C4H5-N(68) # Reaction 1313 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.93, 0.8043, -0.3538, 0.02595] + - [32.14, 0.1375, -0.08452, -0.07165] + - [-0.5597, 0.3714, 0.1236, -0.01532] + - [-0.3592, 0.06026, 0.02732, 1.32e-03] + - [-0.2262, -0.06701, 4.857e-03, 0.02067] + - [-0.1281, -0.01224, 6.311e-03, 7.557e-03] + note: |- + Reaction index: Chemkin #1316; RMG #1298 + Library reaction: restart + Flux pairs: C6H8(155), C2H3(92); C6H8(155), C4H5-N(68); +- equation: cC6H8-13(156) <=> C2H3(92) + C4H5-N(68) # Reaction 1314 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-40.53, 0.8199, -0.3392, 0.03175] + - [41.92, 0.08889, -0.09405, -0.06385] + - [-0.962, 0.3511, 0.1137, -0.01728] + - [-0.3516, 0.05252, 0.02161, -1.47e-03] + - [-0.08128, -0.06917, 3.588e-03, 0.01953] + - [-0.02056, -0.01079, 6.879e-03, 7.066e-03] + note: |- + Reaction index: Chemkin #1317; RMG #1299 + Library reaction: restart + Flux pairs: cC6H8-13(156), C2H3(92); cC6H8-13(156), C4H5-N(68); +- equation: C6H8(157) <=> C2H3(92) + C4H5-N(68) # Reaction 1315 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.6, 1.472, -0.2252, -0.04006] + - [36.15, -0.2411, -0.07722, 8.535e-03] + - [-0.6393, 0.2421, 0.07706, -3.624e-03] + - [-0.1314, 0.04375, 3.891e-03, -7.54e-03] + - [-0.03713, -0.05063, 7.714e-04, 0.01287] + - [-0.05338, 2.129e-03, 0.01023, 4.762e-03] + note: |- + Reaction index: Chemkin #1318; RMG #1300 + Library reaction: restart + Flux pairs: C6H8(157), C2H3(92); C6H8(157), C4H5-N(68); +- equation: C6H8(157) <=> C2H3(92) + c-C4H5(69) # Reaction 1316 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.45, -0.01195, -0.3879, 0.1101] + - [30.88, 0.7952, -0.07593, -0.1269] + - [-0.5464, 0.2724, 0.05744, -0.03612] + - [-0.2198, 5.686e-03, 0.04995, 0.01039] + - [-0.1142, -9.673e-03, 0.01423, 0.01282] + - [-0.06606, -1.021e-03, 2.635e-03, 5.396e-03] + note: |- + Reaction index: Chemkin #1319; RMG #1301 + Library reaction: restart + Flux pairs: C6H8(157), C2H3(92); C6H8(157), c-C4H5(69); +- equation: C2H3(92) + CH2CHO(115) <=> CH2CO(61) + C2H4(30) # Reaction 1317 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1320; RMG #1302 + Library reaction: restart + Flux pairs: CH2CHO(115), CH2CO(61); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: C2H5(35) + C2H3CO(91) <=> C2H4(30) + C2H3CHO(150) # Reaction 1318 + rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1321; RMG #1303 + Library reaction: restart + Flux pairs: C2H3CO(91), C2H3CHO(150); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C + Multiplied by reaction path degeneracy 3.0 +- equation: H_rad(19) + C7H9O(40) <=> H2(54) + C7H8O(58) # Reaction 1319 + rate-constant: {A: 3.62e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1322; RMG #1304 + Library reaction: restart + Flux pairs: C7H9O(40), C7H8O(58); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_N-4CHNS->C + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + C7H9O(40) <=> CH4(72) + C7H8O(58) # Reaction 1320 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #1323; RMG #1305 + Library reaction: restart + Flux pairs: C7H9O(40), C7H8O(58); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: C2H4(30) + C6H8(157) <=> C2H4(30) + C6H8(154) # Reaction 1321 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.42, -0.1031, -0.06663, -0.03228] + - [19.11, 0.08237, 0.05135, 0.02288] + - [0.1114, 4.332e-03, 3.91e-03, 3.005e-03] + - [0.035, 2.046e-03, 1.391e-03, 7.666e-04] + - [0.01214, -2.006e-04, -6.624e-05, 3.565e-05] + - [4.429e-03, -4.469e-04, -2.815e-04, -1.262e-04] + note: |- + Reaction index: Chemkin #1324; RMG #1306 + Library reaction: restart + Flux pairs: C6H8(157), C6H8(154); C2H4(30), C2H4(30); +- equation: C2H4(30) + C6H8(157) <=> C2H4(30) + C6H8(154) # Reaction 1322 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.572, -0.01954, -0.01342, -7.351e-03] + - [14.9, 0.01784, 0.01218, 6.58e-03] + - [0.1322, -1.038e-03, -6.509e-04, -2.894e-04] + - [0.0521, 3.104e-04, 2.053e-04, 1.041e-04] + - [0.02014, -7.462e-05, -4.851e-05, -2.362e-05] + - [6.516e-03, -4.127e-05, -2.86e-05, -1.591e-05] + note: |- + Reaction index: Chemkin #1325; RMG #1307 + Library reaction: restart + Flux pairs: C6H8(157), C6H8(154); C2H4(30), C2H4(30); +- equation: C2H4(30) + C6H8(157) <=> C2H4(30) + C6H8(154) # Reaction 1323 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.132, -0.05556, -0.03702, -0.01908] + - [16.37, 0.05211, 0.03416, 0.017] + - [0.1298, 6.077e-04, 8.488e-04, 9.025e-04] + - [0.04624, -4.476e-04, -2.884e-04, -1.324e-04] + - [0.01934, -7.817e-04, -5.185e-04, -2.643e-04] + - [7.356e-03, -2.86e-04, -2.007e-04, -1.14e-04] + note: |- + Reaction index: Chemkin #1326; RMG #1308 + Library reaction: restart + Flux pairs: C6H8(157), C6H8(154); C2H4(30), C2H4(30); +- equation: C2H4(30) + C4H4O(45) <=> H_rad(19) + C6H7O(36) # Reaction 1324 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.88, -9.952e-05, -6.944e-05, -3.92e-05] + - [26.06, 2.031e-05, 1.417e-05, 7.997e-06] + - [0.5791, 1.324e-05, 9.236e-06, 5.213e-06] + - [0.1567, 3.212e-06, 2.241e-06, 1.265e-06] + - [0.04839, 8.889e-08, 6.206e-08, 3.507e-08] + - [0.01559, -2.827e-07, -1.972e-07, -1.113e-07] + note: |- + Reaction index: Chemkin #1327; RMG #1309 + Library reaction: restart + Flux pairs: C4H4O(45), C6H7O(36); C2H4(30), H_rad(19); +- equation: CO(67) + CH3CHO(119) <=> HCO(149) + CH2CHO(115) # Reaction 1325 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.83, -1.109, -0.2299, 0.02131] + - [25.49, 0.7043, 2.937e-03, -0.06591] + - [-0.03996, 0.1468, 0.06771, -0.01419] + - [-0.06703, -5.892e-03, 0.02006, 0.01087] + - [-0.04927, -0.03073, 1.419e-03, 5.789e-03] + - [0.01425, 6.013e-03, -7.927e-03, -2.758e-04] + note: |- + Reaction index: Chemkin #1328; RMG #1310 + Library reaction: restart + Flux pairs: CH3CHO(119), CH2CHO(115); CO(67), HCO(149); +- equation: C2H3(92) + C3H6(33) <=> C2H4(30) + C3H5-A(151) # Reaction 1326 + rate-constant: {A: 6.66e-03, b: 4.34, Ea: 0.1} + note: |- + Reaction index: Chemkin #1329; RMG #1311 + Template reaction: H_Abstraction + Flux pairs: C3H6(33), C3H5-A(151); C2H3(92), C2H4(30); + Matched reaction 1012 C2H3 + C3H6 <=> C2H4 + C3H5 in H_Abstraction/training + This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cd\H_Cd\H2] + family: H_Abstraction +- equation: C3H5-A(151) + C5H5O(25) <=> C2H3(92) + C6H7O(36) # Reaction 1327 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.812, -0.8607, -0.1857, 0.01847] + - [12.1, 0.8729, 0.109, -0.05064] + - [-0.6392, 0.07222, 0.09559, 0.0181] + - [-0.2815, -0.07091, -8.482e-04, 0.0192] + - [-0.07061, -0.01711, -0.01753, -2.188e-03] + - [-7.366e-03, 7.105e-03, -2.819e-03, -4.639e-03] + note: |- + Reaction index: Chemkin #1330; RMG #1312 + Library reaction: restart + Flux pairs: C5H5O(25), C6H7O(36); C3H5-A(151), C2H3(92); +- equation: CH2CHO(115) + C3H5-A(151) <=> CH2CO(61) + C3H6(33) # Reaction 1328 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1331; RMG #1313 + Library reaction: restart + Flux pairs: C3H5-A(151), C3H6(33); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + C7H9O(40) <=> CH2O(97) + C7H8O(58) # Reaction 1329 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1332; RMG #1314 + Library reaction: restart + Flux pairs: C7H9O(40), C7H8O(58); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + CH2CHO(115) <=> CH2O(97) + CH2CO(61) # Reaction 1330 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1333; RMG #1315 + Library reaction: restart + Flux pairs: CH2CHO(115), CH2CO(61); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH3(29) + C8H11O(76) <=> CH4(72) + C8H10O(121) # Reaction 1331 + rate-constant: {A: 3.54362e+12, b: -0.187, Ea: 0.0} + note: |- + Reaction index: Chemkin #1334; RMG #1316 + Library reaction: restart + Flux pairs: C8H11O(76), C8H10O(121); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C +- equation: CO(67) + C7H8O(58) <=> CO(67) + C7H8O(62) # Reaction 1332 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-51.92, -0.1163, -0.06396, -0.02346] + - [49.23, 0.0933, 0.03965, 4.391e-03] + - [0.5116, -0.04119, -0.0166, -9.719e-04] + - [0.09671, 0.01133, 5.41e-03, 1.267e-03] + - [0.01906, 4.076e-03, 1.922e-03, 5.394e-04] + - [6.618e-03, -5.348e-06, 4.474e-04, 4.718e-04] + note: |- + Reaction index: Chemkin #1335; RMG #1317 + Library reaction: restart + Flux pairs: C7H8O(58), C7H8O(62); CO(67), CO(67); +- equation: CH2O(97) + CH2CO(61) <=> H_rad(19) + C3H3O2(118) # Reaction 1333 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.33, -6.881e-06, -4.801e-06, -2.711e-06] + - [23.56, 4.531e-06, 3.162e-06, 1.785e-06] + - [0.4309, -1.105e-07, -7.707e-08, -4.351e-08] + - [0.1037, 2.192e-08, 1.529e-08, 8.633e-09] + - [0.02581, 1.353e-08, 9.438e-09, 5.328e-09] + - [6.792e-03, 2.228e-09, 1.555e-09, 8.778e-10] + note: |- + Reaction index: Chemkin #1336; RMG #1318 + Library reaction: restart + Flux pairs: CH2CO(61), C3H3O2(118); CH2O(97), H_rad(19); +- equation: CH3(29) + C5H5O(25) <=> O(73) + C6H8(158) # Reaction 1334 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.09, -8.883e-03, -5.947e-03, -3.098e-03] + - [24.13, -0.01326, -8.875e-03, -4.618e-03] + - [-0.1256, -2.806e-03, -1.88e-03, -9.796e-04] + - [-0.4481, 7.071e-03, 4.702e-03, 2.416e-03] + - [-0.3098, 0.01112, 7.368e-03, 3.76e-03] + - [-0.1371, 8.481e-03, 5.595e-03, 2.827e-03] + note: |- + Reaction index: Chemkin #1337; RMG #1319 + Library reaction: restart + Flux pairs: C5H5O(25), C6H8(158); CH3(29), O(73); +- equation: C6H8O(104) <=> O(73) + C6H8(158) # Reaction 1335 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.9, 1.991, -6.286e-03, -3.258e-03] + - [29.36, -0.01414, -9.443e-03, -4.89e-03] + - [-0.02481, -3.226e-03, -2.156e-03, -1.119e-03] + - [-0.6406, 7.213e-03, 4.783e-03, 2.443e-03] + - [-0.3659, 0.01166, 7.711e-03, 3.913e-03] + - [-0.108, 9.105e-03, 5.992e-03, 3.012e-03] + note: |- + Reaction index: Chemkin #1338; RMG #1320 + Library reaction: restart + Flux pairs: C6H8O(104), O(73); C6H8O(104), C6H8(158); +- equation: C6H8O(123) <=> O(73) + C6H8(158) # Reaction 1336 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-37.89, 1.989, -7.539e-03, -3.872e-03] + - [34.21, -0.01724, -0.01146, -5.88e-03] + - [0.3833, -4.49e-03, -2.987e-03, -1.535e-03] + - [-0.6021, 7.842e-03, 5.171e-03, 2.613e-03] + - [-0.4378, 0.01335, 8.775e-03, 4.403e-03] + - [-0.1596, 0.01073, 7.017e-03, 3.484e-03] + note: |- + Reaction index: Chemkin #1339; RMG #1321 + Library reaction: restart + Flux pairs: C6H8O(123), O(73); C6H8O(123), C6H8(158); +- equation: C6H8O(125) <=> O(73) + C6H8(158) # Reaction 1337 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-49.3, 1.986, -9.006e-03, -4.583e-03] + - [44.25, -0.02094, -0.01385, -7.041e-03] + - [-0.3327, -6.15e-03, -4.07e-03, -2.07e-03] + - [-0.4448, 8.318e-03, 5.454e-03, 2.724e-03] + - [-0.2507, 0.01506, 9.847e-03, 4.884e-03] + - [-0.1031, 0.01247, 8.108e-03, 3.973e-03] + note: |- + Reaction index: Chemkin #1340; RMG #1322 + Library reaction: restart + Flux pairs: C6H8O(125), O(73); C6H8O(125), C6H8(158); +- equation: C6H8O(126) <=> O(73) + C6H8(158) # Reaction 1338 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-37.58, 1.989, -7.513e-03, -3.86e-03] + - [33.9, -0.01718, -0.01142, -5.859e-03] + - [0.3949, -4.463e-03, -2.969e-03, -1.526e-03] + - [-0.6219, 7.831e-03, 5.164e-03, 2.61e-03] + - [-0.4419, 0.01331, 8.754e-03, 4.394e-03] + - [-0.1541, 0.01069, 6.997e-03, 3.474e-03] + note: |- + Reaction index: Chemkin #1341; RMG #1323 + Library reaction: restart + Flux pairs: C6H8O(126), O(73); C6H8O(126), C6H8(158); +- equation: C6H8O(132) <=> O(73) + C6H8(158) # Reaction 1339 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-38.49, 1.975, -0.0169, -8.887e-03] + - [34.21, -0.0323, -0.02156, -0.01116] + - [0.2184, -8.265e-03, -5.422e-03, -2.703e-03] + - [-0.6773, 8.385e-03, 5.551e-03, 2.829e-03] + - [-0.4772, 0.017, 0.01119, 5.623e-03] + - [-0.1892, 0.01497, 9.795e-03, 4.866e-03] + note: |- + Reaction index: Chemkin #1342; RMG #1324 + Library reaction: restart + Flux pairs: C6H8O(132), O(73); C6H8O(132), C6H8(158); +- equation: C6H8O(134) <=> O(73) + C6H8(158) # Reaction 1340 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-53.28, 1.98, -0.01305, -6.655e-03] + - [46.21, -0.03189, -0.02112, -0.01077] + - [-0.6868, -0.01405, -9.307e-03, -4.747e-03] + - [-0.6782, 4.034e-03, 2.607e-03, 1.264e-03] + - [-0.3356, 0.01387, 9.024e-03, 4.437e-03] + - [-0.09322, 0.01341, 8.681e-03, 4.214e-03] + note: |- + Reaction index: Chemkin #1343; RMG #1325 + Library reaction: restart + Flux pairs: C6H8O(134), O(73); C6H8O(134), C6H8(158); +- equation: C6H8O(142) <=> O(73) + C6H8(158) # Reaction 1341 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.64, 1.989, -7.477e-03, -3.99e-03] + - [24.29, -0.01471, -9.921e-03, -5.244e-03] + - [-0.4514, -4.389e-03, -2.966e-03, -1.573e-03] + - [-0.7266, 5.172e-03, 3.447e-03, 1.779e-03] + - [-0.437, 9.317e-03, 6.2e-03, 3.189e-03] + - [-0.1524, 7.45e-03, 4.932e-03, 2.508e-03] + note: |- + Reaction index: Chemkin #1344; RMG #1326 + Library reaction: restart + Flux pairs: C6H8O(142), O(73); C6H8O(142), C6H8(158); +- equation: C6H8(154) <=> C6H8(158) # Reaction 1342 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.633, 2.449, -0.3135, -0.05003] + - [0.08632, 0.4005, 0.2142, 0.02379] + - [-0.5223, -0.1538, 0.01413, 0.05083] + - [-0.1719, -0.01892, -0.07546, 0.02029] + - [-0.1386, 0.09687, -0.0539, -0.01001] + - [-0.1197, 0.07987, -5.343e-03, -0.02273] + note: |- + Reaction index: Chemkin #1345; RMG #1327 + Library reaction: restart + Flux pairs: C6H8(154), C6H8(158); +- equation: C6H8(158) <=> C6H8(155) # Reaction 1343 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.363, 1.632, -0.5385, -0.0579] + - [4.27, 0.816, 0.2821, -8.148e-03] + - [-0.4678, -0.01725, 0.06877, 0.02592] + - [-0.1386, -0.01388, -0.01839, 0.01368] + - [-0.1174, 0.05954, -0.02897, 6.617e-03] + - [-0.1143, 0.06193, -0.01691, 7.185e-04] + note: |- + Reaction index: Chemkin #1346; RMG #1328 + Library reaction: restart + Flux pairs: C6H8(158), C6H8(155); +- equation: C6H8(158) <=> cC6H8-13(156) # Reaction 1344 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.618, 0.8509, -0.3784, -0.0571] + - [3.89, 1.041, 0.1402, -4.893e-04] + - [-0.7061, 0.1608, 0.02882, 0.02315] + - [-0.2076, 0.02056, -0.0167, 7.857e-03] + - [-0.09081, 0.02113, -0.01288, 3.21e-04] + - [-0.06505, 0.01621, -4.815e-03, -1.414e-03] + note: |- + Reaction index: Chemkin #1347; RMG #1329 + Library reaction: restart + Flux pairs: C6H8(158), cC6H8-13(156); +- equation: C6H8(158) <=> C6H8(157) # Reaction 1345 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.148, 0.4266, -0.3619, -0.04832] + - [5.073, 0.3855, 0.1281, 0.02324] + - [0.06045, -0.1067, -0.04204, 0.04202] + - [0.1075, 0.06672, -0.09143, 6.67e-03] + - [-0.06042, 0.1691, -0.03585, -0.02] + - [-0.1292, 0.1062, 0.02523, -0.02318] + note: |- + Reaction index: Chemkin #1348; RMG #1330 + Library reaction: restart + Flux pairs: C6H8(158), C6H8(157); +- equation: C4H5(159) <=> C4H5-N(68) # Reaction 1346 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.197, 1.556, -0.2736, -0.02372] + - [-0.3111, 0.714, 0.1058, -0.02498] + - [-0.3106, 0.07244, 0.06735, 0.01843] + - [-0.1694, -0.04946, 0.01331, 0.01319] + - [-0.09403, -0.02627, -0.01057, 6.241e-03] + - [-0.0545, 6.937e-03, -0.01338, 1.605e-03] + note: |- + Reaction index: Chemkin #1349; RMG #1331 + Library reaction: restart + Flux pairs: C4H5(159), C4H5-N(68); +- equation: C4H5(159) <=> c-C4H5(69) # Reaction 1347 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.557, 0.1727, -0.39, -0.02497] + - [0.8108, 1.18, 0.02136, -0.01674] + - [-0.4468, 0.2537, 0.04153, 8.543e-03] + - [-0.3767, -2.944e-03, 0.01825, 6.396e-03] + - [-0.1872, -0.02219, 2.425e-03, 2.935e-03] + - [-0.06405, -3.093e-03, -9.602e-04, 4.672e-04] + note: |- + Reaction index: Chemkin #1350; RMG #1332 + Library reaction: restart + Flux pairs: C4H5(159), c-C4H5(69); +- equation: C6H8(158) <=> C2H3(92) + c-C4H5(69) # Reaction 1348 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.94, 0.8396, -0.2576, 0.0234] + - [26.12, 0.5428, -1.392e-04, -0.0629] + - [-0.5654, 0.2167, 0.04234, -0.02443] + - [-0.1809, 0.0752, 0.03513, -4.576e-03] + - [-0.1312, 0.02582, 0.0164, 3.3e-03] + - [-0.08991, 2.214e-03, 6.088e-03, 4.431e-03] + note: |- + Reaction index: Chemkin #1351; RMG #1333 + Library reaction: restart + Flux pairs: C6H8(158), C2H3(92); C6H8(158), c-C4H5(69); +- equation: C6H8(158) <=> C2H3(92) + C4H5-N(68) # Reaction 1349 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.99, 0.4727, -0.5293, -0.03407] + - [32.91, 0.2458, -0.01968, -0.04933] + - [-1.176, 0.3945, 0.1314, -0.01418] + - [-0.278, 0.0405, 0.02024, 1.498e-03] + - [-0.09138, -0.07443, 5.489e-03, 0.02252] + - [-0.1123, -3.559e-03, 8.262e-03, 6.251e-03] + note: |- + Reaction index: Chemkin #1352; RMG #1334 + Library reaction: restart + Flux pairs: C6H8(158), C2H3(92); C6H8(158), C4H5-N(68); +- equation: CH3(29) + C5H5O(25) <=> C6H8O(160) # Reaction 1350 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.95, -1.156, -0.4388, -0.0267] + - [-0.2541, 1.418, -0.02232, -0.03061] + - [-0.7255, 0.4309, 0.02332, -0.0168] + - [-0.4461, 0.0754, 0.03428, -1.609e-03] + - [-0.1645, -4.911e-03, 0.02348, 3.675e-03] + - [-0.03371, -1.917e-03, 9.43e-03, 3.072e-03] + note: |- + Reaction index: Chemkin #1353; RMG #1335 + Library reaction: restart + Flux pairs: CH3(29), C6H8O(160); C5H5O(25), C6H8O(160); +- equation: C6H8O(104) <=> C6H8O(160) # Reaction 1351 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.551, -0.04209, -0.3075, -4.137e-03] + - [2.546, 1.582, -0.115, -0.07118] + - [-0.6732, 0.4898, 0.03846, 0.01708] + - [-0.5715, 0.1129, 0.01054, -6.221e-03] + - [-0.2313, 0.04895, 0.03265, 7.055e-05] + - [-0.06904, 0.01461, 0.01583, 4.403e-03] + note: |- + Reaction index: Chemkin #1354; RMG #1336 + Library reaction: restart + Flux pairs: C6H8O(104), C6H8O(160); +- equation: C6H8O(123) <=> C6H8O(160) # Reaction 1352 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.292, -0.3535, -0.2083, 0.02442] + - [6.112, 1.227, -0.2266, -0.09452] + - [-0.2142, 0.536, 0.07635, 0.01386] + - [-0.4831, 0.1071, 9.361e-03, 9.281e-03] + - [-0.3092, 0.04814, 0.01133, -9.281e-03] + - [-0.1277, 0.03114, 0.02262, 1.821e-03] + note: |- + Reaction index: Chemkin #1355; RMG #1337 + Library reaction: restart + Flux pairs: C6H8O(123), C6H8O(160); +- equation: C6H8O(125) <=> C6H8O(160) # Reaction 1353 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.237, -0.8157, -0.2576, 5.793e-03] + - [14.65, 1.214, -0.1124, -0.0469] + - [-0.6627, 0.3765, 0.01589, -6.351e-03] + - [-0.3864, 0.1256, 0.01296, 4.643e-03] + - [-0.1339, 0.06644, 0.01396, -1.304e-03] + - [-0.03923, 0.03131, 0.0149, -1.48e-03] + note: |- + Reaction index: Chemkin #1356; RMG #1338 + Library reaction: restart + Flux pairs: C6H8O(125), C6H8O(160); +- equation: C6H8O(126) <=> C6H8O(160) # Reaction 1354 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.529, -0.3465, -0.2118, 0.02382] + - [5.844, 1.238, -0.2232, -0.09439] + - [-0.2028, 0.5339, 0.0759, 0.01463] + - [-0.5049, 0.1062, 8.504e-03, 8.536e-03] + - [-0.313, 0.04878, 0.01222, -9.137e-03] + - [-0.1219, 0.03079, 0.02273, 2.077e-03] + note: |- + Reaction index: Chemkin #1357; RMG #1339 + Library reaction: restart + Flux pairs: C6H8O(126), C6H8O(160); +- equation: C6H8O(132) <=> C6H8O(160) # Reaction 1355 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.811, 0.6828, -0.1619, 0.01356] + - [4.232, 0.7996, -0.0899, -0.02995] + - [-0.4567, 0.322, 0.01266, -0.01481] + - [-0.2583, 0.1331, 0.01512, 9.826e-04] + - [-0.1675, 0.07896, 5.844e-03, 1.329e-03] + - [-0.1071, 0.04736, 5.57e-03, -1.314e-03] + note: |- + Reaction index: Chemkin #1358; RMG #1340 + Library reaction: restart + Flux pairs: C6H8O(132), C6H8O(160); +- equation: C6H8O(160) <=> C6H8O(134) # Reaction 1356 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.64, -1.688, -0.136, 0.08302] + - [19.65, 1.868, 0.03786, 6.149e-03] + - [-0.6074, 0.2314, -0.146, -0.06268] + - [-0.7121, -0.1446, -0.1514, -0.07102] + - [-0.2372, 0.04649, 0.03337, 2.954e-04] + - [-0.02349, 0.08988, 0.04782, -2.6e-03] + note: |- + Reaction index: Chemkin #1359; RMG #1341 + Library reaction: restart + Flux pairs: C6H8O(160), C6H8O(134); +- equation: C6H8O(142) <=> C6H8O(160) # Reaction 1357 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.636, 0.6615, 0.08942, 0.06946] + - [1.198, 1.777, -0.2374, -0.1162] + - [-1.205, -0.194, -0.09881, 0.117] + - [-0.6597, 0.04077, 0.01337, -0.02749] + - [-0.212, 1.823e-03, -0.08987, -0.05574] + - [-0.05691, 8.084e-03, -0.01631, -0.01449] + note: |- + Reaction index: Chemkin #1360; RMG #1342 + Library reaction: restart + Flux pairs: C6H8O(142), C6H8O(160); +- equation: C6H8O(160) <=> O(73) + C6H8(158) # Reaction 1358 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-53.52, 1.978, -0.0148, -7.579e-03] + - [45.26, -0.03716, -0.02465, -0.01261] + - [-1.166, -0.01937, -0.01283, -6.538e-03] + - [-0.9411, -9.006e-04, -6.173e-04, -3.341e-04] + - [-0.4211, 0.0102, 6.646e-03, 3.272e-03] + - [-0.05895, 0.01197, 7.73e-03, 3.734e-03] + note: |- + Reaction index: Chemkin #1361; RMG #1343 + Library reaction: restart + Flux pairs: C6H8O(160), O(73); C6H8O(160), C6H8(158); +- equation: OH_rad(18) + 2BF(1) <=> H2O(75) + 2BF_radical_3(8) # Reaction 1359 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.119, -0.4793, -0.1953, -0.02931] + - [7.852, 0.462, 0.1547, -1.903e-03] + - [0.1923, -1.163e-03, 0.02668, 0.02113] + - [0.07178, -1.756e-03, 1.651e-03, 3.92e-03] + - [0.03704, 0.02015, 7.346e-03, 7.308e-04] + - [7.577e-03, 5.533e-04, 2.179e-03, 1.633e-03] + note: |- + Reaction index: Chemkin #1362; RMG #1344 + Library reaction: restart + Flux pairs: 2BF(1), 2BF_radical_3(8); OH_rad(18), H2O(75); +- equation: CH2CHO(115) + C7H9O(40) <=> CH3CHO(119) + C7H8O(58) # Reaction 1360 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1363; RMG #1345 + Library reaction: restart + Flux pairs: C7H9O(40), C7H8O(58); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + 2BF_radical_1(4) <=> CH4(72) + C8H10O(94) # Reaction 1361 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #1364; RMG #1346 + Library reaction: restart + Flux pairs: 2BF_radical_1(4), C8H10O(94); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + 2BF_radical_2(6) <=> CH4(72) + C8H10O(94) # Reaction 1362 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #1365; RMG #1347 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(94); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(59) + 2BF_radical_3(8) <=> CH2CHO(115) + C8H10O(84) # Reaction 1363 + rate-constant: {A: 1.26222e+13, b: -0.199, Ea: 0.0} + note: |- + Reaction index: Chemkin #1366; RMG #1348 + Library reaction: restart + Flux pairs: 2BF_radical_3(8), C8H10O(84); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(59) + 2BF_radical_2(6) <=> CH2CHO(115) + C8H10O(84) # Reaction 1364 + rate-constant: {A: 1.26222e+13, b: -0.199, Ea: 0.0} + note: |- + Reaction index: Chemkin #1367; RMG #1349 + Library reaction: restart + Flux pairs: 2BF_radical_2(6), C8H10O(84); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: O2(16) + C2H5(35) <=> OH_rad(18) + C2H4O1-2(210) # Reaction 1365 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 1303.0, b: 1.93, Ea: -0.503} + - {P: 1.0 atm, A: 243.8, b: 2.18, Ea: -0.062} + - {P: 10.0 atm, A: 4.621e+09, b: 0.15, Ea: 5.409} + note: |- + Reaction index: Chemkin #1368; RMG #1542 + Library reaction: CurranPentane + Flux pairs: C2H5(35), C2H4O1-2(210); O2(16), OH_rad(18); +- equation: C2H5O2(78) <=> OH_rad(18) + C2H4O1-2(210) # Reaction 1366 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 5.778e+45, b: -11.9, Ea: 4.112} + - {P: 1.0 atm, A: 1.916e+43, b: -10.75, Ea: 42.4} + - {P: 10.0 atm, A: 3.965e+43, b: -10.46, Ea: 45.58} + note: |- + Reaction index: Chemkin #1369; RMG #1544 + Library reaction: CurranPentane + Flux pairs: C2H5O2(78), OH_rad(18); C2H5O2(78), C2H4O1-2(210); +- equation: C2H4O1-2(210) <=> HCO(149) + CH3(29) # Reaction 1367 + rate-constant: {A: 3.63e+13, b: 0.0, Ea: 57.2} + note: |- + Reaction index: Chemkin #1370; RMG #1548 + Library reaction: CurranPentane + Flux pairs: C2H4O1-2(210), HCO(149); C2H4O1-2(210), CH3(29); +- equation: C2H4O1-2(210) <=> CH3CHO(119) # Reaction 1368 + rate-constant: {A: 7.407e+12, b: 0.0, Ea: 53.8} + note: |- + Reaction index: Chemkin #1371; RMG #1549 + Library reaction: CurranPentane + Flux pairs: C2H4O1-2(210), CH3CHO(119); +- equation: hydroperoxyl(17) + C2H4(30) <=> OH_rad(18) + C2H4O1-2(210) # Reaction 1369 + rate-constant: {A: 5.575e+11, b: 0.0, Ea: 17.19} + note: |- + Reaction index: Chemkin #1372; RMG #1619 + Library reaction: CurranPentane + Flux pairs: C2H4(30), C2H4O1-2(210); hydroperoxyl(17), OH_rad(18); +- equation: C2H4O1-2(210) <=> H_rad(19) + CH2CHO(115) # Reaction 1370 + rate-constant: {A: 1.8e+13, b: 0.2, Ea: 71.78} + note: |- + Reaction index: Chemkin #1373; RMG #4475 + Library reaction: NOx2018 + Flux pairs: C2H4O1-2(210), H_rad(19); C2H4O1-2(210), CH2CHO(115); +- equation: C2H4O1-2(210) <=> H2(54) + CH2CO(61) # Reaction 1371 + rate-constant: {A: 3.6e+12, b: -0.2, Ea: 63.03} + note: |- + Reaction index: Chemkin #1374; RMG #4477 + Library reaction: NOx2018 + Flux pairs: C2H4O1-2(210), H2(54); C2H4O1-2(210), CH2CO(61); +- equation: H_rad(19) + C2H4O1-2(210) <=> H_rad(19) + CH3CHO(119) # Reaction 1372 + rate-constant: {A: 5.6e+13, b: 0.0, Ea: 10.95} + note: |- + Reaction index: Chemkin #1375; RMG #4479 + Library reaction: NOx2018 + Flux pairs: C2H4O1-2(210), CH3CHO(119); H_rad(19), H_rad(19); +- equation: H_rad(19) + C2H4O1-2(210) <=> H2O(75) + C2H3(92) # Reaction 1373 + rate-constant: {A: 5.0e+09, b: 0.0, Ea: 5.0} + note: |- + Reaction index: Chemkin #1376; RMG #4480 + Library reaction: NOx2018 + Flux pairs: C2H4O1-2(210), C2H3(92); H_rad(19), H2O(75); +- equation: H_rad(19) + C2H4O1-2(210) <=> OH_rad(18) + C2H4(30) # Reaction 1374 + rate-constant: {A: 9.5e+10, b: 0.0, Ea: 5.0} + note: |- + Reaction index: Chemkin #1377; RMG #4481 + Library reaction: NOx2018 + Flux pairs: C2H4O1-2(210), C2H4(30); H_rad(19), OH_rad(18); +- equation: C2H4O1-2(210) <=> CO(67) + CH4(72) # Reaction 1375 + rate-constant: {A: 1.21e+13, b: 0.0, Ea: 57.2} + note: |- + Reaction index: Chemkin #1378; RMG #5351 + Library reaction: JetSurF2.0 + Flux pairs: C2H4O1-2(210), CO(67); C2H4O1-2(210), CH4(72); +- equation: HCO(149) + 2BF(1) <=> CH2O(97) + 2BF_radical_3(8) # Reaction 1376 + rate-constant: {A: 15.00487, b: 3.474, Ea: 3.565} + note: |- + Reaction index: Chemkin #1379; RMG #63092 + Template reaction: H_Abstraction + Flux pairs: 2BF(1), 2BF_radical_3(8); HCO(149), CH2O(97); + Estimated using template [C/H2/CdCs;Y_rad] for rate rule [C/H2/CdCs;CO_pri_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: O(73) + NC3H7(24) <=> OH_rad(18) + C3H6(33) # Reaction 1377 + rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.603} + note: |- + Reaction index: Chemkin #1380; RMG #63855 + Template reaction: Disproportionation + Flux pairs: O(73), OH_rad(18); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O(73) + IC3H7(43) <=> OH_rad(18) + C3H6(33) # Reaction 1378 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 2.686} + note: |- + Reaction index: Chemkin #1381; RMG #63856 + Template reaction: Disproportionation + Flux pairs: IC3H7(43), C3H6(33); O(73), OH_rad(18); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: O(73) + C6H7O(36) <=> OH_rad(18) + C6H6O(65) # Reaction 1379 + rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.435} + note: |- + Reaction index: Chemkin #1382; RMG #63863 + Template reaction: Disproportionation + Flux pairs: C6H7O(36), C6H6O(65); O(73), OH_rad(18); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O(73) + C6H7O(39) <=> OH_rad(18) + C6H6O(65) # Reaction 1380 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 4.839} + note: |- + Reaction index: Chemkin #1383; RMG #63865 + Template reaction: Disproportionation + Flux pairs: C6H7O(39), C6H6O(65); O(73), OH_rad(18); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: O(73) + 2BF_radical_1(4) <=> OH_rad(18) + C8H10O(94) # Reaction 1381 + rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.807} + note: |- + Reaction index: Chemkin #1384; RMG #63897 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(94); O(73), OH_rad(18); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O(73) + 2BF_radical_2(6) <=> OH_rad(18) + C8H10O(94) # Reaction 1382 + rate-constant: {A: 5.50034e+24, b: -3.93, Ea: 0.701} + note: |- + Reaction index: Chemkin #1385; RMG #63898 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(94); O(73), OH_rad(18); + Estimated from node Root_Ext-1R!H-R_4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: O(73) + C8H13O2(105) <=> OH_rad(18) + C8H12O2(106) # Reaction 1383 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1386; RMG #63919 + Template reaction: Disproportionation + Flux pairs: C8H13O2(105), C8H12O2(106); O(73), OH_rad(18); + Estimated from node Root_Ext-1R!H-R +- equation: O(73) + C8H11O(76) <=> OH_rad(18) + C8H10O(121) # Reaction 1384 + rate-constant: {A: 2.75017e+24, b: -3.93, Ea: 1.456} + note: |- + Reaction index: Chemkin #1387; RMG #63952 + Template reaction: Disproportionation + Flux pairs: O(73), OH_rad(18); C8H11O(76), C8H10O(121); + Estimated from node Root_Ext-1R!H-R_4R->O +- equation: CHCHO(59) + C2H5(35) <=> CH2CHO(115) + C2H4(30) # Reaction 1385 + rate-constant: {A: 9.03e+13, b: 0.0, Ea: 0.109} + note: |- + Reaction index: Chemkin #1388; RMG #65628 + Template reaction: Disproportionation + Flux pairs: CHCHO(59), CH2CHO(115); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_N-4CNOS-u1_N-1R!H->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: C2H3(92) + C8H11O(76) <=> C2H4(30) + C8H10O(122) # Reaction 1386 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1389; RMG #65636 + Template reaction: Disproportionation + Flux pairs: C8H11O(76), C8H10O(122); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(59) + NC3H7(24) <=> CH2CHO(115) + C3H6(33) # Reaction 1387 + rate-constant: {A: 1.262218e+13, b: -0.199, Ea: 0.0} + note: |- + Reaction index: Chemkin #1390; RMG #66019 + Template reaction: Disproportionation + Flux pairs: NC3H7(24), C3H6(33); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(59) + IC3H7(43) <=> CH2CHO(115) + C3H6(33) # Reaction 1388 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1391; RMG #66021 + Template reaction: Disproportionation + Flux pairs: IC3H7(43), C3H6(33); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: CH2CHO(115) + C3H6(33) <=> CH3CHO(119) + C3H5-A(151) # Reaction 1389 + rate-constant: {A: 2.030404e-03, b: 4.374, Ea: 10.194} + note: |- + Reaction index: Chemkin #1392; RMG #66023 + Template reaction: H_Abstraction + Flux pairs: CH2CHO(115), CH3CHO(119); C3H6(33), C3H5-A(151); + Estimated using template [C/H3/Cd\H_Cd\H2;C_pri_rad] for rate rule [C/H3/Cd\H_Cd\H2;C_rad/H2/CO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: C3H5-A(151) + C8H11O(76) <=> C3H6(33) + C8H10O(122) # Reaction 1390 + rate-constant: {A: 2700.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1393; RMG #66042 + Template reaction: Disproportionation + Flux pairs: C8H11O(76), C8H10O(122); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 4.0 +- equation: C2H3CO(91) + NC3H7(24) <=> C2H3CHO(150) + C3H6(33) # Reaction 1391 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1394; RMG #66172 + Template reaction: Disproportionation + Flux pairs: C2H3CO(91), C2H3CHO(150); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + IC3H7(43) <=> C2H3CHO(150) + C3H6(33) # Reaction 1392 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1395; RMG #66175 + Template reaction: Disproportionation + Flux pairs: C2H3CO(91), C2H3CHO(150); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: H_rad(19) + C8H11O(76) <=> H2(54) + C8H10O(122) # Reaction 1393 + rate-constant: {A: 1.191692e+10, b: 0.568, Ea: 0.0} + note: |- + Reaction index: Chemkin #1396; RMG #70679 + Template reaction: Disproportionation + Flux pairs: C8H11O(76), C8H10O(122); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + C7H9O(40) <=> C2H3CHO(150) + C7H8O(58) # Reaction 1394 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1397; RMG #71283 + Template reaction: Disproportionation + Flux pairs: C7H9O(40), C7H8O(58); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: CH3(29) + CH2CHO(115) <=> CH4(72) + CH2CO(61) # Reaction 1395 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1398; RMG #72315 + Template reaction: Disproportionation + Flux pairs: CH2CHO(115), CH2CO(61); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CHCHO(59) + CH2CHO(115) <=> CH2CO(61) + CH2CHO(115) # Reaction 1396 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1399; RMG #72491 + Template reaction: Disproportionation + Flux pairs: CH2CHO(115), CH2CHO(115); CHCHO(59), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CH2CHO(115) + CH2CHO(115) <=> CH2CO(61) + CH3CHO(119) # Reaction 1397 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1400; RMG #72523 + Template reaction: Disproportionation + Flux pairs: CH2CHO(115), CH3CHO(119); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + C2H3CO(91) <=> CH2CO(61) + C2H3CHO(150) # Reaction 1398 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1401; RMG #72797 + Template reaction: Disproportionation + Flux pairs: C2H3CO(91), C2H3CHO(150); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: CHCHO(59) + C6H7O(36) <=> CH2CHO(115) + C6H6O(65) # Reaction 1399 + rate-constant: {A: 1.262218e+13, b: -0.199, Ea: 0.0} + note: |- + Reaction index: Chemkin #1402; RMG #73684 + Template reaction: Disproportionation + Flux pairs: C6H7O(36), C6H6O(65); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(59) + C6H7O(39) <=> CH2CHO(115) + C6H6O(65) # Reaction 1400 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1403; RMG #73688 + Template reaction: Disproportionation + Flux pairs: C6H7O(39), C6H6O(65); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: C2H3CO(91) + C6H7O(36) <=> C2H3CHO(150) + C6H6O(65) # Reaction 1401 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1404; RMG #74160 + Template reaction: Disproportionation + Flux pairs: C6H7O(36), C6H6O(65); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + C6H7O(39) <=> C2H3CHO(150) + C6H6O(65) # Reaction 1402 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1405; RMG #74166 + Template reaction: Disproportionation + Flux pairs: C6H7O(39), C6H6O(65); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: HCO(149) + CHCHO(59) <=> CO(67) + CH2CHO(115) # Reaction 1403 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1406; RMG #74647 + Template reaction: CO_Disproportionation + Flux pairs: CHCHO(59), CH2CHO(115); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +- equation: HCO(149) + C2H3CO(91) <=> CO(67) + C2H3CHO(150) # Reaction 1404 + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1407; RMG #74826 + Template reaction: CO_Disproportionation + Flux pairs: C2H3CO(91), C2H3CHO(150); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +- equation: CH3(29) + C8H11O(76) <=> CH4(72) + C8H10O(122) # Reaction 1405 + rate-constant: {A: 2.3e+13, b: -0.32, Ea: 0.0} + note: |- + Reaction index: Chemkin #1408; RMG #76312 + Template reaction: Disproportionation + Flux pairs: C8H11O(76), C8H10O(122); CH3(29), CH4(72); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_4CHNS->C_4C-u1 + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(59) + 2BF_radical_1(4) <=> CH2CHO(115) + C8H10O(94) # Reaction 1406 + rate-constant: {A: 1.262218e+13, b: -0.199, Ea: 0.0} + note: |- + Reaction index: Chemkin #1409; RMG #77900 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(94); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(59) + 2BF_radical_2(6) <=> CH2CHO(115) + C8H10O(94) # Reaction 1407 + rate-constant: {A: 1.262218e+13, b: -0.199, Ea: 0.0} + note: |- + Reaction index: Chemkin #1410; RMG #77902 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(94); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + 2BF_radical_1(4) <=> C2H3CHO(150) + C8H10O(94) # Reaction 1408 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1411; RMG #78280 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(94); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + 2BF_radical_2(6) <=> C2H3CHO(150) + C8H10O(94) # Reaction 1409 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1412; RMG #78283 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(94); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: CH2O(97) + CH2CHO(115) <=> HCO(149) + CH3CHO(119) # Reaction 1410 + rate-constant: {A: 12.98364, b: 3.38, Ea: 9.04} + note: |- + Reaction index: Chemkin #1413; RMG #78915 + Template reaction: H_Abstraction + Flux pairs: CH2CHO(115), CH3CHO(119); CH2O(97), HCO(149); + Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: HCO(149) + C8H11O(76) <=> CH2O(97) + C8H10O(122) # Reaction 1411 + rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.796} + note: |- + Reaction index: Chemkin #1414; RMG #78925 + Template reaction: Disproportionation + Flux pairs: C8H11O(76), C8H10O(122); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_N-6BrCClFINOPSi->C + Multiplied by reaction path degeneracy 2.0 +- equation: CH2O(97) + C3H5-A(151) <=> HCO(149) + C3H6(33) # Reaction 1412 + rate-constant: {A: 3.052474e+05, b: 1.975, Ea: 9.715} + note: |- + Reaction index: Chemkin #1415; RMG #79109 + Template reaction: H_Abstraction + Flux pairs: C3H5-A(151), C3H6(33); CH2O(97), HCO(149); + Estimated using average of templates [CO_H;C_rad/H2/Cd\H_Cd\H2] + [CO_pri;C_rad/H2/Cd] for rate rule [CO_pri;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction +- equation: CHCHO(59) + C8H13O2(105) <=> CH2CHO(115) + C8H12O2(106) # Reaction 1413 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.757} + note: |- + Reaction index: Chemkin #1416; RMG #79824 + Template reaction: Disproportionation + Flux pairs: C8H13O2(105), C8H12O2(106); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: CHCHO(59) + 2BF_radical_0(2) <=> CH2CHO(115) + C8H10O(127) # Reaction 1414 + rate-constant: {A: 1.262218e+13, b: -0.199, Ea: 0.0} + note: |- + Reaction index: Chemkin #1417; RMG #81756 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), C8H10O(127); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: CHCHO(59) + 2BF_radical_1(4) <=> CH2CHO(115) + C8H10O(127) # Reaction 1415 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1418; RMG #81760 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(127); CHCHO(59), CH2CHO(115); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: CH2CHO(115) + C2H3CHO(150) <=> CH3CHO(119) + C2H3CO(91) # Reaction 1416 + rate-constant: {A: 3.8e+11, b: 0.0, Ea: 7.21} + note: |- + Reaction index: Chemkin #1419; RMG #81921 + Template reaction: H_Abstraction + Flux pairs: CH2CHO(115), CH3CHO(119); C2H3CHO(150), C2H3CO(91); + Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/CO] + Euclidian distance = 1.4142135623730951 + family: H_Abstraction +- equation: C2H3CO(91) + C8H11O(76) <=> C2H3CHO(150) + C8H10O(121) # Reaction 1417 + rate-constant: {A: 5.25814e+13, b: -0.55, Ea: 0.215} + note: |- + Reaction index: Chemkin #1420; RMG #82507 + Template reaction: Disproportionation + Flux pairs: C8H11O(76), C8H10O(121); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R +- equation: C2H3CO(91) + C8H11O(76) <=> C2H3CHO(150) + C8H10O(122) # Reaction 1418 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1421; RMG #82750 + Template reaction: Disproportionation + Flux pairs: C8H11O(76), C8H10O(122); C2H3CO(91), C2H3CHO(150); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3CO(91) + C3H6(33) <=> C2H3CHO(150) + C3H5-A(151) # Reaction 1419 + rate-constant: {A: 3701.199, b: 2.824, Ea: 6.545} + note: |- + Reaction index: Chemkin #1422; RMG #85182 + Template reaction: H_Abstraction + Flux pairs: C3H6(33), C3H5-A(151); C2H3CO(91), C2H3CHO(150); + Estimated using template [C/H3/Cd\H_Cd\H2;Y_rad] for rate rule [C/H3/Cd\H_Cd\H2;CO_rad/OneDe] + Euclidian distance = 3.0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction +- equation: CH2CO(61) + CH2CO(61) <=> H_rad(19) + C4H3O2(89) # Reaction 1420 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.18, -0.02066, -0.01419, -7.774e-03] + - [24.83, 0.01777, 0.01213, 6.558e-03] + - [0.2639, 4.836e-04, 3.842e-04, 2.665e-04] + - [0.07227, -2.056e-04, -1.382e-04, -7.212e-05] + - [0.0221, -1.231e-04, -8.547e-05, -4.776e-05] + - [6.922e-03, -5.472e-05, -3.815e-05, -2.151e-05] + note: |- + Reaction index: Chemkin #1423; RMG #86528 + PDep reaction: PDepNetwork #1201 + Flux pairs: CH2CO(61), C4H3O2(89); CH2CO(61), H_rad(19); +- equation: CO(67) + C2H3CHO(150) <=> H_rad(19) + C4H3O2(89) # Reaction 1421 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-46.54, -0.1052, -0.06734, -0.0321] + - [45.36, 0.01787, 9.13e-03, 2.146e-03] + - [0.07888, -1.229e-03, -1.053e-03, -6.993e-04] + - [4.846e-03, -1.642e-03, -5.796e-04, 1.303e-04] + - [-0.01072, 1.748e-03, 1.124e-03, 5.221e-04] + - [-7.757e-03, 1.671e-03, 9.714e-04, 3.777e-04] + note: |- + Reaction index: Chemkin #1424; RMG #86621 + PDep reaction: PDepNetwork #1849 + Flux pairs: C2H3CHO(150), C4H3O2(89); CO(67), H_rad(19); +- equation: CO(67) + C6H8(157) <=> CO(67) + C6H8(158) # Reaction 1422 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-60.84, -0.1777, -0.1017, -0.03732] + - [49.5, 0.19, 0.1096, 0.04122] + - [0.5687, 0.0391, 0.02197, 7.284e-03] + - [0.3702, -0.04252, -0.02566, -0.0107] + - [0.06294, -0.02931, -0.01646, -5.516e-03] + - [-0.09039, 7.203e-03, 5.394e-03, 3.252e-03] + note: |- + Reaction index: Chemkin #1425; RMG #87316 + PDep reaction: PDepNetwork #1891 + Flux pairs: C6H8(157), C6H8(158); CO(67), CO(67); +- equation: C3H6(33) + C6H8(157) <=> C3H6(33) + C6H8(154) # Reaction 1423 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.5, -0.05695, -0.03804, -0.0197] + - [19.55, 0.04818, 0.03154, 0.01565] + - [0.1367, -5.199e-04, 7.792e-05, 4.848e-04] + - [0.04583, 1.165e-03, 7.545e-04, 3.709e-04] + - [0.01789, -1.22e-04, -6.008e-05, -8.826e-06] + - [7.575e-03, -2.48e-04, -1.647e-04, -8.375e-05] + note: |- + Reaction index: Chemkin #1426; RMG #90257 + PDep reaction: PDepNetwork #657 + Flux pairs: C6H8(157), C6H8(154); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H8(157) <=> C3H6(33) + C6H8(154) # Reaction 1424 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.237, -0.2769, -0.159, -0.05918] + - [14.75, 0.1851, 0.09548, 0.02506] + - [0.321, 0.04012, 0.02707, 0.01335] + - [0.01584, 0.01307, 9.279e-03, 5.236e-03] + - [-0.0135, 2.443e-03, 2.185e-03, 1.661e-03] + - [-8.282e-03, -1.215e-03, -4.421e-04, 1.458e-04] + note: |- + Reaction index: Chemkin #1427; RMG #90757 + PDep reaction: PDepNetwork #656 + Flux pairs: C6H8(157), C6H8(154); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H8(157) <=> C3H6(33) + C6H8(154) # Reaction 1425 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.21, -0.1968, -0.1148, -0.04455] + - [16.86, 0.2015, 0.111, 0.03658] + - [0.1297, -2.469e-03, 4.631e-03, 7.429e-03] + - [0.03642, -8.745e-03, -5.074e-03, -1.649e-03] + - [0.01781, -2.926e-03, -2.14e-03, -1.237e-03] + - [8.318e-03, -4.963e-04, -4.494e-04, -3.534e-04] + note: |- + Reaction index: Chemkin #1428; RMG #92386 + PDep reaction: PDepNetwork #655 + Flux pairs: C6H8(157), C6H8(154); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H8(157) <=> C3H6(33) + C6H8(154) # Reaction 1426 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.49, -0.07204, -0.04748, -0.02393] + - [19.05, 0.06368, 0.041, 0.01964] + - [0.08522, 1.355e-03, 1.565e-03, 1.483e-03] + - [0.03584, 2.905e-04, 2.058e-04, 1.296e-04] + - [0.01851, -8.736e-04, -5.548e-04, -2.569e-04] + - [8.372e-03, -4.337e-04, -2.967e-04, -1.601e-04] + note: |- + Reaction index: Chemkin #1429; RMG #92559 + PDep reaction: PDepNetwork #654 + Flux pairs: C6H8(157), C6H8(154); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H8(157) <=> C3H6(33) + C6H8(154) # Reaction 1427 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.583, -0.03547, -0.02419, -0.01306] + - [14.5, 0.02315, 0.01556, 8.155e-03] + - [0.4284, 7.347e-04, 5.958e-04, 4.226e-04] + - [0.09088, 5.374e-04, 3.702e-04, 2.044e-04] + - [0.02298, 3.17e-04, 2.189e-04, 1.211e-04] + - [6.381e-03, 1.364e-04, 9.503e-05, 5.345e-05] + note: |- + Reaction index: Chemkin #1430; RMG #92663 + PDep reaction: PDepNetwork #653 + Flux pairs: C6H8(157), C6H8(154); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H8(157) <=> C3H6(33) + C6H8(154) # Reaction 1428 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.835, -0.04912, -0.03304, -0.01734] + - [16.74, 0.04352, 0.02883, 0.01466] + - [0.1602, 1.172e-03, 1.106e-03, 9.166e-04] + - [0.0383, -2.841e-04, -1.767e-04, -7.373e-05] + - [0.01264, -3.143e-04, -2.15e-04, -1.165e-04] + - [5.184e-03, -1.918e-04, -1.323e-04, -7.304e-05] + note: |- + Reaction index: Chemkin #1431; RMG #92783 + PDep reaction: PDepNetwork #652 + Flux pairs: C6H8(157), C6H8(154); C3H6(33), C3H6(33); +- equation: CH2CO(61) + C6H8(157) <=> CH2CO(61) + C6H8(154) # Reaction 1429 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.834, -0.01358, -9.381e-03, -5.194e-03] + - [17.03, 0.01117, 7.68e-03, 4.214e-03] + - [0.06937, 1.942e-04, 1.568e-04, 1.115e-04] + - [0.02455, 3.346e-04, 2.308e-04, 1.274e-04] + - [0.01027, -4.253e-05, -2.801e-05, -1.401e-05] + - [4.049e-03, -6.007e-05, -4.148e-05, -2.294e-05] + note: |- + Reaction index: Chemkin #1432; RMG #93807 + PDep reaction: PDepNetwork #1505 + Flux pairs: C6H8(157), C6H8(154); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H8(157) <=> CH2CO(61) + C6H8(154) # Reaction 1430 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.614, -0.02491, -0.01711, -9.36e-03] + - [14.16, 0.01633, 0.0111, 5.948e-03] + - [0.4839, 2.282e-04, 2.053e-04, 1.647e-04] + - [0.1159, 2.826e-04, 1.947e-04, 1.074e-04] + - [0.03073, 1.896e-04, 1.312e-04, 7.278e-05] + - [8.082e-03, 8.961e-05, 6.234e-05, 3.499e-05] + note: |- + Reaction index: Chemkin #1433; RMG #94035 + PDep reaction: PDepNetwork #1504 + Flux pairs: C6H8(157), C6H8(154); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H8(157) <=> CH2CO(61) + C6H8(154) # Reaction 1431 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.34, -0.03393, -0.02313, -0.01248] + - [16.54, 0.02587, 0.01744, 9.185e-03] + - [0.3425, 2.111e-03, 1.552e-03, 9.576e-04] + - [0.04197, 9.246e-04, 6.441e-04, 3.629e-04] + - [-4.147e-05, 2.258e-04, 1.602e-04, 9.331e-05] + - [-2.9e-03, -6.974e-05, -4.559e-05, -2.24e-05] + note: |- + Reaction index: Chemkin #1434; RMG #94465 + PDep reaction: PDepNetwork #1503 + Flux pairs: C6H8(157), C6H8(154); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H8(157) <=> CH2CO(61) + C6H8(154) # Reaction 1432 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.36, -1.813e-04, -1.265e-04, -7.139e-05] + - [26.44, 5.531e-06, 3.86e-06, 2.18e-06] + - [0.1968, 7.492e-06, 5.226e-06, 2.949e-06] + - [0.05641, 1.908e-05, 1.331e-05, 7.509e-06] + - [0.02147, 8.098e-06, 5.649e-06, 3.187e-06] + - [0.01045, 1.234e-06, 8.607e-07, 4.857e-07] + note: |- + Reaction index: Chemkin #1435; RMG #94943 + PDep reaction: PDepNetwork #1502 + Flux pairs: C6H8(157), C6H8(154); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H8(157) <=> CH2CO(61) + C6H8(154) # Reaction 1433 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.42, -0.0142, -9.807e-03, -5.429e-03] + - [19.82, 0.01117, 7.677e-03, 4.205e-03] + - [0.1805, -3.299e-04, -2.038e-04, -8.67e-05] + - [0.07582, 2.2e-04, 1.503e-04, 8.138e-05] + - [0.02502, 6.962e-05, 4.89e-05, 2.794e-05] + - [6.912e-03, 1.451e-05, 1.026e-05, 5.947e-06] + note: |- + Reaction index: Chemkin #1436; RMG #95119 + PDep reaction: PDepNetwork #1501 + Flux pairs: C6H8(157), C6H8(154); CH2CO(61), CH2CO(61); +- equation: CH2O(97) + C6H8(157) <=> CH2O(97) + C6H8(154) # Reaction 1434 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.01, -1.703e-04, -1.188e-04, -6.707e-05] + - [23.13, 3.642e-05, 2.541e-05, 1.434e-05] + - [0.2289, 2.73e-05, 1.905e-05, 1.075e-05] + - [0.05314, 2.338e-05, 1.631e-05, 9.205e-06] + - [0.0131, 8.209e-06, 5.727e-06, 3.232e-06] + - [3.492e-03, 1.154e-06, 8.054e-07, 4.549e-07] + note: |- + Reaction index: Chemkin #1437; RMG #95729 + PDep reaction: PDepNetwork #2229 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), CH2O(97); +- equation: CH2CO(61) + C6H8(157) <=> CH2CO(61) + C6H8(154) # Reaction 1435 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.09, -0.01065, -7.371e-03, -4.099e-03] + - [17.87, 8.142e-03, 5.612e-03, 3.092e-03] + - [0.2146, -1.226e-03, -8.33e-04, -4.463e-04] + - [0.08818, 3.396e-04, 2.31e-04, 1.239e-04] + - [0.0273, 1.201e-04, 8.429e-05, 4.806e-05] + - [7.402e-03, 3.682e-05, 2.567e-05, 1.447e-05] + note: |- + Reaction index: Chemkin #1438; RMG #96630 + PDep reaction: PDepNetwork #1500 + Flux pairs: C6H8(157), C6H8(154); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H8(157) <=> CH2CO(61) + C6H8(154) # Reaction 1436 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.854, -7.74e-06, -5.401e-06, -3.049e-06] + - [15.45, 5.219e-06, 3.642e-06, 2.056e-06] + - [0.1747, -1.417e-07, -9.885e-08, -5.58e-08] + - [0.05046, 1.7e-08, 1.186e-08, 6.695e-09] + - [0.02087, 1.527e-08, 1.066e-08, 6.017e-09] + - [0.01013, 3.04e-09, 2.121e-09, 1.198e-09] + note: |- + Reaction index: Chemkin #1439; RMG #96838 + PDep reaction: PDepNetwork #1499 + Flux pairs: C6H8(157), C6H8(154); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + CH3CHO(119) <=> CH3(29) + C3H3O2(118) # Reaction 1437 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.4, -7.298e-06, -5.092e-06, -2.875e-06] + - [24.08, 4.827e-06, 3.368e-06, 1.901e-06] + - [0.4476, -1.219e-07, -8.507e-08, -4.802e-08] + - [0.08128, 2.136e-08, 1.49e-08, 8.413e-09] + - [0.0161, 1.459e-08, 1.018e-08, 5.747e-09] + - [3.903e-03, 2.491e-09, 1.738e-09, 9.814e-10] + note: |- + Reaction index: Chemkin #1440; RMG #97643 + PDep reaction: PDepNetwork #1296 + Flux pairs: CH3CHO(119), C3H3O2(118); CH2CO(61), CH3(29); +- equation: CH2CO(61) + C6H8(157) <=> CH2CO(61) + C6H8(154) # Reaction 1438 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.98, -2.657e-06, -1.854e-06, -1.047e-06] + - [13.78, 1.773e-06, 1.237e-06, 6.983e-07] + - [0.5221, -4.782e-08, -3.337e-08, -1.884e-08] + - [0.1401, 6.171e-09, 4.306e-09, 2.431e-09] + - [0.04114, 5.433e-09, 3.791e-09, 2.14e-09] + - [0.01364, 1.011e-09, 7.057e-10, 3.984e-10] + note: |- + Reaction index: Chemkin #1441; RMG #97855 + PDep reaction: PDepNetwork #1498 + Flux pairs: C6H8(157), C6H8(154); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H8(157) <=> CH2CO(61) + C6H8(154) # Reaction 1439 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.13, -3.881e-06, -2.708e-06, -1.529e-06] + - [15.93, 2.581e-06, 1.801e-06, 1.017e-06] + - [0.4772, -6.803e-08, -4.747e-08, -2.68e-08] + - [0.1205, 9.957e-09, 6.948e-09, 3.922e-09] + - [0.03696, 7.935e-09, 5.537e-09, 3.126e-09] + - [0.01291, 1.459e-09, 1.018e-09, 5.748e-10] + note: |- + Reaction index: Chemkin #1442; RMG #98113 + PDep reaction: PDepNetwork #1497 + Flux pairs: C6H8(157), C6H8(154); CH2CO(61), CH2CO(61); +- equation: O(73) + 2BF(1) => H_rad(19) + C8H11O2(4333) # Reaction 1440 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [10.92, -0.1326, -0.08242, -0.03672] + - [1.125, 0.1353, 0.08167, 0.03388] + - [0.1896, 7.814e-03, 7.289e-03, 5.658e-03] + - [0.02677, -8.113e-03, -4.761e-03, -1.761e-03] + - [0.01161, -4.212e-03, -2.895e-03, -1.557e-03] + - [0.01236, -9.499e-04, -7.446e-04, -4.985e-04] + note: |- + Reaction index: Chemkin #1443; RMG #18817 + Library reaction: restart_edge + Flux pairs: 2BF(1), C8H11O2(4333); O(73), H_rad(19); +- equation: C8H12O2(106) => H_rad(19) + C8H11O2(4333) # Reaction 1441 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.14, 0.1601, -0.05182, 5.5e-03] + - [18.94, 0.297, -0.09335, 8.34e-03] + - [0.01874, 0.2372, -0.0674, 2.084e-03] + - [-0.07114, 0.1627, -0.03706, -4.039e-03] + - [-0.06308, 0.09552, -0.01279, -7.103e-03] + - [-0.04023, 0.04799, 8.128e-04, -6.665e-03] + note: |- + Reaction index: Chemkin #1444; RMG #23408 + Library reaction: restart_edge + Flux pairs: C8H12O2(106), H_rad(19); C8H12O2(106), C8H11O2(4333); +- equation: C8H11O2(4333) + PB8(20) <=> 2BF(1) + C8H12O2(106) # Reaction 1442 + rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 3.07} + note: |- + Reaction index: Chemkin #1445; RMG #23499 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +- equation: C8H11O2(4333) + PB9(21) <=> 2BF(1) + C8H12O2(106) # Reaction 1443 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 1.171} + note: |- + Reaction index: Chemkin #1446; RMG #23506 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); PB9(21), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O2(4333) + PB10(22) <=> 2BF(1) + C8H12O2(106) # Reaction 1444 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 1.255} + note: |- + Reaction index: Chemkin #1447; RMG #23513 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); PB10(22), 2BF(1); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C8H11O2(4333) <=> O2(16) + C8H12O2(106) # Reaction 1445 + rate-constant: {A: 2.99854e-04, b: 4.539, Ea: 18.834} + note: |- + Reaction index: Chemkin #1448; RMG #23527 + Template reaction: H_Abstraction + Flux pairs: C8H11O2(4333), C8H12O2(106); hydroperoxyl(17), O2(16); + Estimated using template [X_H;O_rad/Cd] for rate rule [Orad_O_H;O_rad/Cd] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: hydroperoxyl(17) + C8H12O2(106) <=> H2O2(124) + C8H11O2(4333) # Reaction 1446 + rate-constant: {A: 4486.83, b: 2.72, Ea: 5.91} + note: |- + Reaction index: Chemkin #1449; RMG #27530 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); hydroperoxyl(17), H2O2(124); + Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: HCO(149) + C8H11O2(4333) <=> CO(67) + C8H12O2(106) # Reaction 1447 + duplicate: true + rate-constant: {A: 1.2e+06, b: 2.0, Ea: 0.687} + note: |- + Reaction index: Chemkin #1450; RMG #27544 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_N-Sp-2R!H-1CNS_1CNS->C +- equation: HCO(149) + C8H11O2(4333) <=> CO(67) + C8H12O2(106) # Reaction 1448 + duplicate: true + rate-constant: {A: 6.23055e+13, b: 0.0, Ea: 0.557} + note: |- + Reaction index: Chemkin #1451; RMG #27551 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO +- equation: C8H11O2(4333) + C8H13O2(105) <=> C8H12O2(106) + C8H12O2(106) # Reaction 1449 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1452; RMG #27560 + Library reaction: restart_edge + Flux pairs: C8H13O2(105), C8H12O2(106); C8H11O2(4333), C8H12O2(106); + Estimated from node Root_Ext-1R!H-R +- equation: C2H5(35) + C8H11O2(4333) <=> C2H4(30) + C8H12O2(106) # Reaction 1450 + rate-constant: {A: 7.23e+13, b: 0.0, Ea: 3.91} + note: |- + Reaction index: Chemkin #1453; RMG #28273 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C + Multiplied by reaction path degeneracy 3.0 +- equation: NC3H7(24) + C8H11O2(4333) <=> C3H6(33) + C8H12O2(106) # Reaction 1451 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 3.184} + note: |- + Reaction index: Chemkin #1454; RMG #28354 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(43) + C8H11O2(4333) <=> C3H6(33) + C8H12O2(106) # Reaction 1452 + rate-constant: {A: 4.338e+13, b: 0.0, Ea: 12.499} + note: |- + Reaction index: Chemkin #1455; RMG #28361 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: C6H7O(36) + C8H11O2(4333) <=> C6H6O(65) + C8H12O2(106) # Reaction 1453 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.604} + note: |- + Reaction index: Chemkin #1456; RMG #28866 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); C6H7O(36), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C6H7O(39) + C8H11O2(4333) <=> C6H6O(65) + C8H12O2(106) # Reaction 1454 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 17.54} + note: |- + Reaction index: Chemkin #1457; RMG #28880 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); C6H7O(39), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_3(8) + C8H11O2(4333) <=> C8H10O(84) + C8H12O2(106) # Reaction 1455 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 7.059} + note: |- + Reaction index: Chemkin #1458; RMG #29989 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); 2BF_radical_3(8), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O2(4333) <=> C8H10O(84) + C8H12O2(106) # Reaction 1456 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 2.672} + note: |- + Reaction index: Chemkin #1459; RMG #29996 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); 2BF_radical_2(6), C8H10O(84); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O2(4333) <=> C8H10O(94) + C8H12O2(106) # Reaction 1457 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 3.84} + note: |- + Reaction index: Chemkin #1460; RMG #30362 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); 2BF_radical_1(4), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_2(6) + C8H11O2(4333) <=> C8H10O(94) + C8H12O2(106) # Reaction 1458 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 3.504} + note: |- + Reaction index: Chemkin #1461; RMG #30369 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); 2BF_radical_2(6), C8H10O(94); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(76) + C8H11O2(4333) <=> C8H10O(121) + C8H12O2(106) # Reaction 1459 + rate-constant: {A: 1.70765e+13, b: 0.0, Ea: 5.76} + note: |- + Reaction index: Chemkin #1462; RMG #30749 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); C8H11O(76), C8H10O(121); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H +- equation: 2BF_radical_0(2) + C8H11O2(4333) <=> C8H10O(127) + C8H12O2(106) # Reaction 1460 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 3.718} + note: |- + Reaction index: Chemkin #1463; RMG #50411 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); 2BF_radical_0(2), C8H10O(127); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O2(4333) <=> C8H10O(127) + C8H12O2(106) # Reaction 1461 + rate-constant: {A: 2.169e+13, b: 0.0, Ea: 13.35} + note: |- + Reaction index: Chemkin #1464; RMG #50415 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); 2BF_radical_1(4), C8H10O(127); + Estimated from node Root_Ext-2R!H-R_2R!H->C_N-4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: 2BF_radical_3(8) + C8H12O2(106) <=> C8H11O2(4333) + 2BF(1) # Reaction 1462 + rate-constant: {A: 7.85602e-11, b: 6.375, Ea: -0.46} + note: |- + Reaction index: Chemkin #1465; RMG #52850 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); 2BF_radical_3(8), 2BF(1); + Estimated using template [O_sec;C_rad/H/OneDeC] for rate rule [O/H/OneDeC;C_rad/H/CdCs] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: C7H9O(40) + C8H11O2(4333) <=> C7H8O(58) + C8H12O2(106) # Reaction 1463 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 3.533} + note: |- + Reaction index: Chemkin #1466; RMG #53114 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); C7H9O(40), C7H8O(58); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + C8H11O2(4333) <=> CH2CO(61) + C8H12O2(106) # Reaction 1464 + rate-constant: {A: 9.44508e+09, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1467; RMG #53273 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R +- equation: C8H11O(76) + C8H11O2(4333) <=> C8H10O(122) + C8H12O2(106) # Reaction 1465 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 7.436} + note: |- + Reaction index: Chemkin #1468; RMG #55014 + Library reaction: restart_edge + Flux pairs: C8H11O2(4333), C8H12O2(106); C8H11O(76), C8H10O(122); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + C8H12O2(106) <=> H2O(75) + C8H11O2(4333) # Reaction 1466 + rate-constant: {A: 1.2e+06, b: 2.0, Ea: -0.25} + note: |- + Reaction index: Chemkin #1469; RMG #63921 + Template reaction: H_Abstraction + Flux pairs: OH_rad(18), H2O(75); C8H12O2(106), C8H11O2(4333); + From training reaction 692 used for O/H/OneDeC;O_pri_rad + Exact match found for rate rule [O/H/OneDeC;O_pri_rad] + Euclidian distance = 0 + family: H_Abstraction +- equation: CH3(29) + C8H12O2(106) <=> CH4(72) + C8H11O2(4333) # Reaction 1467 + rate-constant: {A: 8.2e+05, b: 1.87, Ea: 6.62} + note: |- + Reaction index: Chemkin #1470; RMG #65082 + Template reaction: H_Abstraction + Flux pairs: CH3(29), CH4(72); C8H12O2(106), C8H11O2(4333); + From training reaction 693 used for O/H/OneDeC;C_methyl + Exact match found for rate rule [O/H/OneDeC;C_methyl] + Euclidian distance = 0 + family: H_Abstraction +- equation: CH2CHO(115) + C8H12O2(106) <=> CH3CHO(119) + C8H11O2(4333) # Reaction 1468 + rate-constant: {A: 6.5e-03, b: 4.245, Ea: 7.2} + note: |- + Reaction index: Chemkin #1471; RMG #79835 + Template reaction: H_Abstraction + Flux pairs: CH2CHO(115), CH3CHO(119); C8H12O2(106), C8H11O2(4333); + Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/CO] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: C3H5-A(151) + C8H12O2(106) <=> C3H6(33) + C8H11O2(4333) # Reaction 1469 + rate-constant: {A: 0.01510464, b: 4.232, Ea: 8.53} + note: |- + Reaction index: Chemkin #1472; RMG #79987 + Template reaction: H_Abstraction + Flux pairs: C3H5-A(151), C3H6(33); C8H12O2(106), C8H11O2(4333); + Estimated using average of templates [O_sec;C_rad/H2/Cd\H_Cd\H2] + [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction +- equation: C8H11O2(4333) <=> O(73) + C8H11O(14) # Reaction 1470 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-54.15, 1.932, -0.03879, -0.01441] + - [49.74, -0.08851, -0.04996, -0.01766] + - [-0.4827, 6.327e-03, 5.433e-03, 3.85e-03] + - [-0.2572, 0.06781, 0.03947, 0.01519] + - [-0.03608, 0.06305, 0.03427, 0.01079] + - [-7.599e-04, 0.0233, 0.01054, 1.127e-03] + note: |- + Reaction index: Chemkin #1473; RMG #99514 + PDep reaction: PDepNetwork #2958 + Flux pairs: C8H11O2(4333), O(73); C8H11O2(4333), C8H11O(14); +- equation: O(73) + 2BF(1) => H_rad(19) + C8H11O2(5959) # Reaction 1471 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.61, -0.3035, -0.1654, -0.05634] + - [5.365, 0.4053, 0.2112, 0.06347] + - [0.8002, -0.08974, -0.03277, 2.41e-03] + - [0.1246, -0.02754, -0.02177, -0.01212] + - [0.02775, 0.01127, 4.831e-03, -1.79e-04] + - [9.543e-03, 5.557e-03, 4.396e-03, 2.61e-03] + note: |- + Reaction index: Chemkin #1474; RMG #23855 + Library reaction: restart_edge + Flux pairs: 2BF(1), C8H11O2(5959); O(73), H_rad(19); +- equation: C8H12O2(106) => H_rad(19) + C8H11O2(5959) # Reaction 1472 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.8, 0.3552, -0.108, 0.01167] + - [30.16, 0.5689, -0.1469, 6.733e-04] + - [-0.09771, 0.3173, -0.04224, -0.02168] + - [-0.1162, 0.1209, 0.01952, -0.02298] + - [-0.06522, 0.03411, 0.02701, -0.01057] + - [-0.03651, 0.01706, 0.01201, -1.253e-04] + note: |- + Reaction index: Chemkin #1475; RMG #23893 + Library reaction: restart_edge + Flux pairs: C8H12O2(106), H_rad(19); C8H12O2(106), C8H11O2(5959); +- equation: C8H12O2(108) <=> H_rad(19) + C8H11O2(5959) # Reaction 1473 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.299, 1.919, -0.05352, -0.02731] + - [10.41, 0.04845, 0.03101, 0.01464] + - [-0.04783, 2.19e-03, 1.841e-03, 1.334e-03] + - [-0.01857, 8.575e-04, 5.994e-04, 3.426e-04] + - [-0.01089, 6.365e-04, 4.301e-04, 2.282e-04] + - [-6.758e-03, 3.604e-04, 2.465e-04, 1.337e-04] + note: |- + Reaction index: Chemkin #1476; RMG #85626 + PDep reaction: PDepNetwork #28 + Flux pairs: C8H12O2(108), H_rad(19); C8H12O2(108), C8H11O2(5959); +- equation: C8H11O2(5959) <=> C8H11O2(4333) # Reaction 1474 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.082, 0.6898, -0.1135, 7.841e-03] + - [6.029, 0.9419, -0.09796, -8.038e-03] + - [-0.9813, 0.3994, -0.01093, -5.512e-03] + - [-0.3669, 0.1458, -6.887e-03, 1.212e-03] + - [-0.1581, 0.07982, -0.0127, 5.61e-05] + - [-0.08714, 0.05471, -6.689e-03, -1.792e-03] + note: |- + Reaction index: Chemkin #1477; RMG #99744 + PDep reaction: PDepNetwork #2959 + Flux pairs: C8H11O2(5959), C8H11O2(4333); +- equation: C8H11O2(5959) <=> O(73) + C8H11O(14) # Reaction 1475 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-44.57, 1.914, -0.05131, -0.02114] + - [40.98, -0.1197, -0.07103, -0.02871] + - [-0.4994, -0.01613, -9.063e-03, -3.165e-03] + - [-0.3861, 0.05561, 0.03243, 0.01254] + - [-0.1648, 0.06069, 0.03389, 0.01163] + - [-0.04481, 0.02764, 0.01417, 3.622e-03] + note: |- + Reaction index: Chemkin #1478; RMG #99765 + PDep reaction: PDepNetwork #2959 + Flux pairs: C8H11O2(5959), O(73); C8H11O2(5959), C8H11O(14); +- equation: 2BF_radical_2(6) + C8H12O2(106) <=> C8H11O2(4333) + 2BF(1) # Reaction 1476 + rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} + note: |- + Reaction index: Chemkin #1479; RMG #99882 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); 2BF_radical_2(6), 2BF(1); + Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: 2BF_radical_1(4) + C8H12O2(106) <=> C8H11O2(4333) + 2BF(1) # Reaction 1477 + rate-constant: {A: 0.6189024, b: 3.527, Ea: 4.372} + note: |- + Reaction index: Chemkin #1480; RMG #99883 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); 2BF_radical_1(4), 2BF(1); + Estimated using average of templates [O_sec;C_rad/H/NonDeC] + [O/H/OneDeC;Cs_rad] for rate rule [O/H/OneDeC;C_rad/H/NonDeC] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: 2BF_radical_0(2) + C8H12O2(106) <=> C8H11O2(4333) + 2BF(1) # Reaction 1478 + rate-constant: {A: 6.5e-03, b: 4.245, Ea: 7.2} + note: |- + Reaction index: Chemkin #1481; RMG #99884 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); 2BF_radical_0(2), 2BF(1); + Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs] + Euclidian distance = 1.0 + family: H_Abstraction +- equation: C8H11O(10) + C8H12O2(106) <=> C8H11O2(4333) + 2BF(1) # Reaction 1479 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1482; RMG #99885 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); C8H11O(10), 2BF(1); + Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] + Euclidian distance = 2.8284271247461903 + family: H_Abstraction +- equation: C8H11O(12) + C8H12O2(106) <=> C8H11O2(4333) + 2BF(1) # Reaction 1480 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1483; RMG #99886 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); C8H11O(12), 2BF(1); + Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/Cd] + Euclidian distance = 2.8284271247461903 + family: H_Abstraction +- equation: C8H11O(14) + C8H12O2(106) <=> C8H11O2(4333) + 2BF(1) # Reaction 1481 + rate-constant: {A: 0.4375, b: 3.59, Ea: -4.03} + note: |- + Reaction index: Chemkin #1484; RMG #99887 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); C8H11O(14), 2BF(1); + Estimated using template [O_sec;Cd_sec_rad] for rate rule [O/H/OneDeC;Cd_rad/NonDeO] + Euclidian distance = 2.23606797749979 + family: H_Abstraction +- equation: 2BF_radical_2(6) + C8H12O2(108) <=> C8H11O2(5959) + 2BF(1) # Reaction 1482 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.0} + note: |- + Reaction index: Chemkin #1485; RMG #99889 + Template reaction: Disproportionation + Flux pairs: C8H12O2(108), C8H11O2(5959); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: 2BF_radical_1(4) + C8H12O2(108) <=> C8H11O2(5959) + 2BF(1) # Reaction 1483 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.0} + note: |- + Reaction index: Chemkin #1486; RMG #99894 + Template reaction: Disproportionation + Flux pairs: C8H12O2(108), C8H11O2(5959); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: 2BF_radical_3(8) + C8H12O2(108) <=> C8H11O2(5959) + 2BF(1) # Reaction 1484 + rate-constant: {A: 2.85561e+13, b: -0.375, Ea: 0.401} + note: |- + Reaction index: Chemkin #1487; RMG #99899 + Template reaction: Disproportionation + Flux pairs: C8H12O2(108), C8H11O2(5959); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-4CNOS-R +- equation: 2BF_radical_0(2) + C8H12O2(108) <=> C8H11O2(5959) + 2BF(1) # Reaction 1485 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1488; RMG #99904 + Template reaction: Disproportionation + Flux pairs: C8H12O2(108), C8H11O2(5959); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_Ext-5R!H-R +- equation: C8H11O(10) + C8H12O2(108) <=> C8H11O2(5959) + 2BF(1) # Reaction 1486 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1489; RMG #99909 + Template reaction: Disproportionation + Flux pairs: C8H12O2(108), C8H11O2(5959); C8H11O(10), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C8H11O(12) + C8H12O2(108) <=> C8H11O2(5959) + 2BF(1) # Reaction 1487 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1490; RMG #99914 + Template reaction: Disproportionation + Flux pairs: C8H12O2(108), C8H11O2(5959); C8H11O(12), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C8H11O(14) + C8H12O2(108) <=> C8H11O2(5959) + 2BF(1) # Reaction 1488 + rate-constant: {A: 7.38112e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1491; RMG #99919 + Template reaction: Disproportionation + Flux pairs: C8H12O2(108), C8H11O2(5959); C8H11O(14), 2BF(1); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_Sp-5R!H=4CCNNOOSS +- equation: C8H11O2(24366) <=> C8H11O2(4333) # Reaction 1489 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.503, 0.6686, -0.4892, 0.03693] + - [8.316, 0.955, -0.02742, -0.01198] + - [-0.5495, 0.4299, -0.03219, -0.0384] + - [-0.2174, 0.2489, -0.01813, -0.02813] + - [-0.07246, 0.1381, 0.01062, -0.01191] + - [-0.06058, 0.05465, 0.02085, -3.375e-03] + note: |- + Reaction index: Chemkin #1492; RMG #100358 + PDep reaction: PDepNetwork #2960 + Flux pairs: C8H11O2(24366), C8H11O2(4333); +- equation: C8H11O2(24366) <=> C8H11O2(5959) # Reaction 1490 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.3889, 1.101, -0.376, 0.0621] + - [8.921, 0.8354, -0.1553, -0.04718] + - [-0.3686, 0.4751, -0.01243, -0.05233] + - [-0.2662, 0.2743, 0.01527, -0.03007] + - [-0.1493, 0.1244, 0.02221, -0.01036] + - [-0.06796, 0.03794, 0.02225, -2.101e-03] + note: |- + Reaction index: Chemkin #1493; RMG #100299 + PDep reaction: PDepNetwork #2960 + Flux pairs: C8H11O2(24366), C8H11O2(5959); +- equation: C8H11O2(24366) <=> O(73) + C8H11O(14) # Reaction 1491 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-41.31, 1.454, -0.2811, -0.07966] + - [37.68, 0.04264, 8.274e-03, -0.01213] + - [-0.5836, 0.1399, 0.05614, 2.538e-03] + - [-0.4861, 0.1547, 0.0708, 0.01366] + - [-0.1205, 0.06525, 0.03981, 0.01628] + - [0.02677, -6.844e-03, 6.848e-03, 9.513e-03] + note: |- + Reaction index: Chemkin #1494; RMG #100359 + PDep reaction: PDepNetwork #2960 + Flux pairs: C8H11O2(24366), O(73); C8H11O2(24366), C8H11O(14); +- equation: C8H11O2(4333) <=> CO(67) + C7H11O(24371) # Reaction 1492 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.081, -0.7307, -0.2025, 9.253e-03] + - [16.81, 1.184, -0.06004, -0.01614] + - [-0.9076, 0.3072, -8.116e-03, 1.108e-03] + - [-0.3369, 0.1063, -0.02271, -4.062e-03] + - [-0.05914, 0.08858, -0.01056, -7.664e-03] + - [-0.03659, 0.06091, 2.782e-03, -4.92e-03] + note: |- + Reaction index: Chemkin #1495; RMG #99678 + PDep reaction: PDepNetwork #2958 + Flux pairs: C8H11O2(4333), CO(67); C8H11O2(4333), C7H11O(24371); +- equation: C8H11O2(5959) <=> CO(67) + C7H11O(24371) # Reaction 1493 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.506, 0.3081, -0.09692, 9.536e-03] + - [7.811, 0.4391, -0.1162, -6.503e-04] + - [-0.3877, 0.2664, -0.0546, -9.301e-03] + - [-0.196, 0.1677, -0.01995, -0.01363] + - [-0.1074, 0.09156, 3.401e-03, -0.01275] + - [-0.05182, 0.0361, 0.01139, -6.535e-03] + note: |- + Reaction index: Chemkin #1496; RMG #99755 + PDep reaction: PDepNetwork #2959 + Flux pairs: C8H11O2(5959), CO(67); C8H11O2(5959), C7H11O(24371); +- equation: C8H11O2(24366) <=> CO(67) + C7H11O(24371) # Reaction 1494 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.745, -0.6788, -0.4199, 0.05471] + - [10.11, 1.023, -0.136, -0.07248] + - [-0.244, 0.4582, 0.04459, -0.05783] + - [-0.2381, 0.2306, 0.04705, -0.02479] + - [-0.06511, 0.1078, 0.03085, -4.855e-03] + - [-0.01196, 0.03252, 0.0237, 1.865e-03] + note: |- + Reaction index: Chemkin #1497; RMG #100384 + PDep reaction: PDepNetwork #2960 + Flux pairs: C8H11O2(24366), CO(67); C8H11O2(24366), C7H11O(24371); +- equation: C7H11O(24371) <=> C7H11O(24507) # Reaction 1495 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.099, 0.6783, -0.1575, 7.986e-03] + - [3.194, 1.064, -0.1925, -0.01389] + - [-0.4085, 0.5911, -0.03641, -0.03089] + - [-0.2845, 0.2826, 0.02009, -0.01732] + - [-0.1654, 0.1248, 0.02284, -3.475e-03] + - [-0.08212, 0.04196, 0.01641, 1.946e-03] + note: |- + Reaction index: Chemkin #1498; RMG #100550 + PDep reaction: PDepNetwork #2961 + Flux pairs: C7H11O(24371), C7H11O(24507); +- equation: C7H11O(24371) <=> C2H5(35) + C5H6O(24544) # Reaction 1496 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.337, -0.82, -0.2696, 0.01429] + - [7.018, 1.437, -0.1628, -0.05107] + - [-0.09167, 0.5481, 0.05749, -0.03519] + - [-0.3412, 0.209, 0.05935, -5.83e-03] + - [-0.1318, 0.07151, 0.03745, 7.248e-04] + - [-5.979e-05, 6.679e-03, 0.01877, 4.359e-03] + note: |- + Reaction index: Chemkin #1499; RMG #100626 + PDep reaction: PDepNetwork #2961 + Flux pairs: C7H11O(24371), C2H5(35); C7H11O(24371), C5H6O(24544); +- equation: C7H11O(24507) <=> C2H5(35) + C5H6O(24544) # Reaction 1497 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.163, 0.2794, -0.06946, 2.511e-03] + - [11.97, 0.4934, -0.1132, -3.294e-04] + - [-0.3516, 0.3401, -0.05708, -9.913e-03] + - [-0.1936, 0.1839, -8.501e-03, -0.01375] + - [-0.09637, 0.08054, 0.0128, -9.865e-03] + - [-0.05099, 0.0326, 0.01311, -3.665e-03] + note: |- + Reaction index: Chemkin #1500; RMG #100635 + PDep reaction: PDepNetwork #2963 + Flux pairs: C7H11O(24507), C2H5(35); C7H11O(24507), C5H6O(24544); +- equation: C5H6O(24544) <=> C2H3(92) + C2H3CO(91) # Reaction 1498 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.45, 0.4417, -0.07048, 6.119e-03] + - [28.21, 0.6998, -0.08076, -2.675e-03] + - [-0.6713, 0.36, 1.193e-03, -0.01204] + - [-0.324, 0.1024, 0.03112, -5.693e-03] + - [-0.1202, -8.611e-03, 0.01996, 2.128e-03] + - [-0.03017, -0.02548, 3.215e-03, 3.338e-03] + note: |- + Reaction index: Chemkin #1501; RMG #100707 + PDep reaction: PDepNetwork #2964 + Flux pairs: C5H6O(24544), C2H3(92); C5H6O(24544), C2H3CO(91); +- equation: C2H3(92) + C8H12O2(106) <=> C2H4(30) + C8H11O2(4333) # Reaction 1499 + rate-constant: {A: 3.794733, b: 3.31, Ea: -0.27} + note: |- + Reaction index: Chemkin #1502; RMG #100986 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); C2H3(92), C2H4(30); + Estimated using template [O_sec;Cd_Cd\H2_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: H_rad(19) + C8H12O2(106) <=> H2(54) + C8H11O2(4333) # Reaction 1500 + rate-constant: {A: 2.4e+08, b: 1.5, Ea: 6.62} + note: |- + Reaction index: Chemkin #1503; RMG #101073 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); H_rad(19), H2(54); + From training reaction 690 used for O/H/OneDeC;H_rad + Exact match found for rate rule [O/H/OneDeC;H_rad] + Euclidian distance = 0 + family: H_Abstraction +- equation: HCO(149) + C8H12O2(106) <=> CH2O(97) + C8H11O2(4333) # Reaction 1501 + rate-constant: {A: 5435.682, b: 2.704, Ea: 5.226} + note: |- + Reaction index: Chemkin #1504; RMG #101649 + Template reaction: H_Abstraction + Flux pairs: C8H12O2(106), C8H11O2(4333); HCO(149), CH2O(97); + Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] + Euclidian distance = 2.0 + family: H_Abstraction +- equation: O2(16) + C7H11O(24507) <=> C7H11O3(24606) # Reaction 1502 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.06, 0.5467, -0.1132, -9.912e-04] + - [-0.771, 0.8053, -0.1147, -0.0247] + - [-0.4014, 0.3651, 0.01364, -0.03012] + - [-0.1725, 0.1116, 0.04319, -0.01148] + - [-0.05629, 7.129e-03, 0.03039, 2.006e-03] + - [-2.416e-03, -0.02907, 0.01549, 6.124e-03] + note: |- + Reaction index: Chemkin #1505; RMG #102400 + PDep reaction: PDepNetwork #2970 + Flux pairs: O2(16), C7H11O3(24606); C7H11O(24507), C7H11O3(24606); +- equation: O2(16) + C7H11O(24507) <=> C7H11O3(24711) # Reaction 1503 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.696, -0.7367, -0.2592, 6.271e-03] + - [-0.2141, 1.54, -0.1496, -0.05809] + - [-0.3869, 0.558, 0.06221, -0.03549] + - [-0.1318, 0.1991, 0.05555, -4.397e-03] + - [-0.1151, 0.07262, 0.03336, 1.178e-03] + - [-0.0887, -3.861e-03, 0.02267, 3.38e-03] + note: |- + Reaction index: Chemkin #1506; RMG #102408 + PDep reaction: PDepNetwork #2970 + Flux pairs: O2(16), C7H11O3(24711); C7H11O(24507), C7H11O3(24711); +- equation: C7H11O3(24606) <=> C7H11O3(24711) # Reaction 1504 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.345, 0.7707, -0.1316, -7.371e-03] + - [2.325, 1.27, -0.1762, -0.02695] + - [-0.6524, 0.7494, -0.04169, -0.03076] + - [-0.3965, 0.3496, 0.01918, -0.01505] + - [-0.2051, 0.1385, 0.0232, -1.025e-03] + - [-0.0905, 0.03782, 0.01578, 3.226e-03] + note: |- + Reaction index: Chemkin #1507; RMG #102768 + PDep reaction: PDepNetwork #3074 + Flux pairs: C7H11O3(24606), C7H11O3(24711); +- equation: C7H11O3(24606) <=> H_rad(19) + C7H10O3(25010) # Reaction 1505 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.104, 0.285, -0.4791, -2.643e-03] + - [10.36, 1.14, 0.1648, -0.09128] + - [0.01363, 0.2543, 0.1117, 7.646e-03] + - [-0.05285, 0.1339, 0.04328, 6.624e-03] + - [-9.968e-03, 0.03718, 0.02942, 7.374e-03] + - [0.01067, -0.02478, 0.01021, 9.394e-03] + note: |- + Reaction index: Chemkin #1508; RMG #103274 + PDep reaction: PDepNetwork #3074 + Flux pairs: C7H11O3(24606), H_rad(19); C7H11O3(24606), C7H10O3(25010); +- equation: O2(16) + C7H11O(24507) <=> H_rad(19) + C7H10O3(25010) # Reaction 1506 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.6007, -1.475, -0.4651, -0.02585] + - [6.033, 1.104, 0.2011, -0.07611] + - [0.4011, 0.1212, 0.1023, 0.02508] + - [0.1807, 0.08913, 0.03499, 9.186e-03] + - [0.04295, 0.03594, 0.02458, 7.388e-03] + - [-0.01868, -0.01869, 4.728e-03, 8.138e-03] + note: |- + Reaction index: Chemkin #1509; RMG #104109 + PDep reaction: PDepNetwork #2970 + Flux pairs: C7H11O(24507), C7H10O3(25010); O2(16), H_rad(19); +- equation: O2(16) + C7H11O3(24711) <=> hydroperoxyl(17) + C7H10O3(25010) # Reaction 1507 + rate-constant: {A: 3.778032e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1510; RMG #104247 + Template reaction: Disproportionation + Flux pairs: C7H11O3(24711), C7H10O3(25010); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: C7H11O3(24711) <=> H_rad(19) + C7H10O3(25010) # Reaction 1508 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.135, 1.225, -0.2622, -0.01195] + - [14.09, 0.4734, 0.1018, -0.03599] + - [-0.02364, 0.1085, 0.0579, 0.01025] + - [-0.0996, 0.07993, 0.02721, 3.34e-03] + - [-0.09688, 0.04873, 0.01812, 1.859e-03] + - [-0.0514, 7.813e-03, 8.345e-03, 3.763e-03] + note: |- + Reaction index: Chemkin #1511; RMG #104255 + PDep reaction: PDepNetwork #3075 + Flux pairs: C7H11O3(24711), H_rad(19); C7H11O3(24711), C7H10O3(25010); +- equation: C7H11O3(24711) + 2BF_radical_2(6) <=> C7H10O3(25010) + 2BF(1) # Reaction 1509 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1512; RMG #104428 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); C7H11O3(24711), C7H10O3(25010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C7H11O3(24711) + 2BF_radical_1(4) <=> C7H10O3(25010) + 2BF(1) # Reaction 1510 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1513; RMG #104432 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C7H11O3(24711), C7H10O3(25010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C7H11O3(24711) + 2BF_radical_3(8) <=> C7H10O3(25010) + 2BF(1) # Reaction 1511 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1514; RMG #104436 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C7H11O3(24711), C7H10O3(25010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C7H11O3(24711) + 2BF_radical_0(2) <=> C7H10O3(25010) + 2BF(1) # Reaction 1512 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1515; RMG #104440 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C7H11O3(24711), C7H10O3(25010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C7H11O3(24711) + C8H11O(10) <=> C7H10O3(25010) + 2BF(1) # Reaction 1513 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1516; RMG #104444 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C7H11O3(24711), C7H10O3(25010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C7H11O3(24711) + C8H11O(12) <=> C7H10O3(25010) + 2BF(1) # Reaction 1514 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1517; RMG #104448 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C7H11O3(24711), C7H10O3(25010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C7H11O3(24711) + C8H11O(14) <=> C7H10O3(25010) + 2BF(1) # Reaction 1515 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1518; RMG #104452 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C7H11O3(24711), C7H10O3(25010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3(92) + C7H11O3(24711) <=> C2H4(30) + C7H10O3(25010) # Reaction 1516 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1519; RMG #104495 + Template reaction: Disproportionation + Flux pairs: C7H11O3(24711), C7H10O3(25010); C2H3(92), C2H4(30); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C3H5-A(151) + C7H11O3(24711) <=> C3H6(33) + C7H10O3(25010) # Reaction 1517 + rate-constant: {A: 5.42568e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1520; RMG #104505 + Template reaction: Disproportionation + Flux pairs: C7H11O3(24711), C7H10O3(25010); C3H5-A(151), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 4.0 +- equation: H_rad(19) + C7H11O3(24711) <=> H2(54) + C7H10O3(25010) # Reaction 1518 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1521; RMG #104529 + Template reaction: Disproportionation + Flux pairs: C7H11O3(24711), C7H10O3(25010); H_rad(19), H2(54); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + C7H11O3(24711) <=> H2O(75) + C7H10O3(25010) # Reaction 1519 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1522; RMG #104607 + Template reaction: Disproportionation + Flux pairs: C7H11O3(24711), C7H10O3(25010); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: HCO(149) + C7H11O3(24711) <=> CH2O(97) + C7H10O3(25010) # Reaction 1520 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1523; RMG #104787 + Template reaction: Disproportionation + Flux pairs: C7H11O3(24711), C7H10O3(25010); HCO(149), CH2O(97); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C7H11O3(24711) + C8H11O2(4333) <=> C7H10O3(25010) + C8H12O2(106) # Reaction 1521 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1524; RMG #104803 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H12O2(106); C7H11O3(24711), C7H10O3(25010); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + C7H11O3(24711) <=> CH3CHO(119) + C7H10O3(25010) # Reaction 1522 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1525; RMG #104927 + Template reaction: Disproportionation + Flux pairs: C7H11O3(24711), C7H10O3(25010); CH2CHO(115), CH3CHO(119); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C7H11O3(24711) <=> H2O2(124) + C7H10O3(25010) # Reaction 1523 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1526; RMG #104971 + Template reaction: Disproportionation + Flux pairs: C7H11O3(24711), C7H10O3(25010); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C7H10O3(25333) <=> C7H10O3(25010) # Reaction 1524 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.832, 3.979, -8.426e-03, -7.184e-04] + - [-1.912, -0.02839, -0.01166, -1.381e-03] + - [-0.07121, 1.842e-03, -7.525e-04, -1.415e-03] + - [-7.595e-04, 0.02602, 8.937e-03, -5.28e-04] + - [-0.03442, 0.02915, 0.01158, 9.269e-04] + - [-0.02571, 0.01469, 7.337e-03, 1.938e-03] + note: |- + Reaction index: Chemkin #1527; RMG #105366 + PDep reaction: PDepNetwork #3077 + Flux pairs: C7H10O3(25333), C7H10O3(25010); +- equation: CH2O(97) + C6H8(157) <=> CH2O(97) + C6H8(154) # Reaction 1525 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.738, -0.04257, -0.02863, -0.01502] + - [16.41, 0.04214, 0.02797, 0.01428] + - [0.1082, -2.604e-03, -1.428e-03, -4.075e-04] + - [0.05238, -4.019e-05, -6.613e-05, -7.282e-05] + - [0.02345, -3.937e-04, -2.594e-04, -1.31e-04] + - [9.794e-03, -1.614e-04, -1.127e-04, -6.34e-05] + note: |- + Reaction index: Chemkin #1528; RMG #105662 + PDep reaction: PDepNetwork #2228 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), CH2O(97); +- equation: C7H10O3(25010) <=> C7H10O3(25367) # Reaction 1526 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.277, 2.928, -0.2339, 0.01134] + - [-0.3242, 0.6054, 0.02621, -0.03331] + - [-0.8224, 0.174, 0.07425, 5.474e-03] + - [-0.5101, 0.08398, 0.04774, 3.852e-03] + - [-0.3127, 0.06058, 0.0224, -1.299e-03] + - [-0.1489, 0.0254, 7.222e-03, 2.402e-04] + note: |- + Reaction index: Chemkin #1529; RMG #105237 + PDep reaction: PDepNetwork #3076 + Flux pairs: C7H10O3(25010), C7H10O3(25367); +- equation: C7H10O3(25333) <=> C7H10O3(25367) # Reaction 1527 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.92, 3.08, -0.2369, 5.036e-03] + - [-1.611, 0.6557, 0.07, -0.03821] + - [-0.751, 0.119, 0.09622, 0.01387] + - [-0.4624, 0.05616, 0.03948, 0.01173] + - [-0.2898, 0.05497, 0.01076, -3.936e-04] + - [-0.1404, 0.01691, 2.116e-03, -1.7e-03] + note: |- + Reaction index: Chemkin #1530; RMG #105365 + PDep reaction: PDepNetwork #3077 + Flux pairs: C7H10O3(25333), C7H10O3(25367); +- equation: CH2O(97) + C6H8(157) <=> CH2O(97) + C6H8(154) # Reaction 1528 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.951, -0.4067, -0.1994, -0.04903] + - [15.77, 0.3571, 0.152, 0.01689] + - [0.1735, 0.04416, 0.03709, 0.02066] + - [0.01989, -8.326e-03, -1.399e-04, 4.491e-03] + - [0.01125, -8.234e-03, -4.467e-03, -9.757e-04] + - [8.349e-03, -4.513e-03, -2.513e-03, -9.016e-04] + note: |- + Reaction index: Chemkin #1531; RMG #106445 + PDep reaction: PDepNetwork #2227 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), CH2O(97); +- equation: C7H10O3(25333) <=> C7H10O3(25429) # Reaction 1529 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.548, 2.0, -0.4067, 0.02956] + - [-2.7, 1.38, 0.09203, -0.06553] + - [-1.533, 0.1783, 0.1269, 0.016] + - [-0.5655, -0.02723, 0.0271, 0.01204] + - [-0.1184, 0.02389, -2.059e-03, -6.185e-03] + - [-0.01371, 0.03694, 2.449e-03, -5.231e-03] + note: |- + Reaction index: Chemkin #1532; RMG #105477 + PDep reaction: PDepNetwork #3077 + Flux pairs: C7H10O3(25333), C7H10O3(25429); +- equation: C7H10O3(25010) <=> C7H10O3(25429) # Reaction 1530 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.142, 1.546, -0.3551, 0.04279] + - [-1.024, 1.262, 5.94e-03, -0.04898] + - [-1.551, 0.3752, 0.08164, 1.762e-03] + - [-0.7094, 0.06813, 0.03397, 5.835e-03] + - [-0.2018, 0.01316, 3.031e-03, -4.482e-03] + - [-0.01247, 0.01083, -8.968e-04, -5.031e-03] + note: |- + Reaction index: Chemkin #1533; RMG #105994 + PDep reaction: PDepNetwork #3076 + Flux pairs: C7H10O3(25010), C7H10O3(25429); +- equation: C7H10O3(25367) <=> C7H10O3(25429) # Reaction 1531 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.758, 0.5031, -0.1055, 0.01621] + - [3.843, 0.8093, -0.1359, 0.01236] + - [-0.8629, 0.44, -0.01966, -0.01021] + - [-0.5336, 0.1796, 0.02484, -9.386e-03] + - [-0.3016, 0.07141, 0.01257, -1.073e-03] + - [-0.1518, 0.03273, -2.687e-03, 7.33e-04] + note: |- + Reaction index: Chemkin #1534; RMG #106078 + PDep reaction: PDepNetwork #3078 + Flux pairs: C7H10O3(25367), C7H10O3(25429); +- equation: CH2O(97) + C6H8(157) <=> CH2O(97) + C6H8(154) # Reaction 1532 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.76, -7.709e-06, -5.379e-06, -3.037e-06] + - [22.27, 5.117e-06, 3.571e-06, 2.016e-06] + - [0.1061, -1.33e-07, -9.28e-08, -5.238e-08] + - [0.0448, 2.063e-08, 1.439e-08, 8.125e-09] + - [0.02117, 1.554e-08, 1.085e-08, 6.123e-09] + - [0.01076, 2.744e-09, 1.915e-09, 1.081e-09] + note: |- + Reaction index: Chemkin #1535; RMG #106765 + PDep reaction: PDepNetwork #2226 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H8(157) <=> CH2O(97) + C6H8(154) # Reaction 1533 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.7, -2.596e-06, -1.812e-06, -1.023e-06] + - [16.01, 1.726e-06, 1.204e-06, 6.799e-07] + - [0.2815, -4.533e-08, -3.163e-08, -1.785e-08] + - [0.1051, 6.724e-09, 4.692e-09, 2.649e-09] + - [0.03932, 5.261e-09, 3.671e-09, 2.072e-09] + - [0.0148, 9.395e-10, 6.555e-10, 3.701e-10] + note: |- + Reaction index: Chemkin #1536; RMG #107242 + PDep reaction: PDepNetwork #2225 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), CH2O(97); +- equation: O2(16) + C6H8O(123) <=> O2(16) + C6H8O(126) # Reaction 1534 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.4, -2.585e-06, -1.804e-06, -1.018e-06] + - [26.89, 1.721e-06, 1.201e-06, 6.778e-07] + - [0.5599, -4.617e-08, -3.222e-08, -1.819e-08] + - [0.1154, 6.64e-09, 4.633e-09, 2.616e-09] + - [0.02722, 5.312e-09, 3.707e-09, 2.093e-09] + - [6.508e-03, 9.497e-10, 6.627e-10, 3.741e-10] + note: |- + Reaction index: Chemkin #1537; RMG #107918 + PDep reaction: PDepNetwork #57 + Flux pairs: C6H8O(123), C6H8O(126); O2(16), O2(16); +- equation: O2(16) + C6H8O(123) <=> O2(16) + C6H8O(104) # Reaction 1535 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.41, -2.586e-06, -1.804e-06, -1.019e-06] + - [24.5, 1.721e-06, 1.201e-06, 6.78e-07] + - [-0.04906, -4.606e-08, -3.214e-08, -1.814e-08] + - [6.505e-03, 6.589e-09, 4.598e-09, 2.596e-09] + - [8.892e-03, 5.288e-09, 3.69e-09, 2.083e-09] + - [3.408e-03, 9.504e-10, 6.632e-10, 3.744e-10] + note: |- + Reaction index: Chemkin #1538; RMG #107919 + PDep reaction: PDepNetwork #57 + Flux pairs: C6H8O(123), C6H8O(104); O2(16), O2(16); +- equation: CH2O(97) + C6H8(157) <=> CH2O(97) + C6H8(154) # Reaction 1536 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.57, -3.855e-06, -2.69e-06, -1.519e-06] + - [19.87, 2.559e-06, 1.786e-06, 1.008e-06] + - [0.2304, -6.65e-08, -4.64e-08, -2.619e-08] + - [0.08573, 1.035e-08, 7.221e-09, 4.077e-09] + - [0.03319, 7.783e-09, 5.431e-09, 3.066e-09] + - [0.01295, 1.373e-09, 9.581e-10, 5.409e-10] + note: |- + Reaction index: Chemkin #1539; RMG #108016 + PDep reaction: PDepNetwork #2224 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), CH2O(97); +- equation: C7H10O3(25010) <=> C7H10O3(25732) # Reaction 1537 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.769, 2.008, -0.3331, 0.02491] + - [0.6177, 1.648, 0.1003, -0.06128] + - [-1.186, 0.2502, 0.1374, 0.01708] + - [-0.764, -0.07458, 0.03687, 0.01401] + - [-0.2807, 4.05e-03, 6.952e-05, -5.277e-03] + - [-0.06079, 0.04136, 2.817e-03, -3.972e-03] + note: |- + Reaction index: Chemkin #1540; RMG #106604 + PDep reaction: PDepNetwork #3076 + Flux pairs: C7H10O3(25010), C7H10O3(25732); +- equation: C7H10O3(25333) <=> C7H10O3(25732) # Reaction 1538 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.851, 2.401, -0.3718, 0.01276] + - [-1.061, 1.514, 0.21, -0.06152] + - [-1.253, 0.05219, 0.137, 0.03466] + - [-0.6164, -0.05914, 4.449e-03, 0.01329] + - [-0.2017, 0.04334, -4.061e-03, -7.165e-03] + - [-0.06029, 0.03406, 6.116e-03, -2.714e-03] + note: |- + Reaction index: Chemkin #1541; RMG #106648 + PDep reaction: PDepNetwork #3077 + Flux pairs: C7H10O3(25333), C7H10O3(25732); +- equation: C7H10O3(25367) <=> C7H10O3(25732) # Reaction 1539 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.808, 1.277, -0.2398, 0.02985] + - [8.919, 1.511, -0.08337, -0.03086] + - [-1.005, 0.4705, 0.08036, -8.087e-03] + - [-0.8409, 0.0853, 0.03834, 0.01196] + - [-0.4237, 0.01288, 1.417e-04, -1.806e-03] + - [-0.1446, 7.254e-03, 2.007e-05, -6.901e-03] + note: |- + Reaction index: Chemkin #1542; RMG #106692 + PDep reaction: PDepNetwork #3078 + Flux pairs: C7H10O3(25367), C7H10O3(25732); +- equation: C7H10O3(25429) <=> C7H10O3(25732) # Reaction 1540 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.63, 2.412, -0.02658, -3.262e-03] + - [18.68, 0.7359, -0.01931, -4.751e-04] + - [-1.266, 0.4313, -3.757e-03, -3.928e-03] + - [-0.695, 0.1721, 0.01669, -2.278e-04] + - [-0.2824, 0.01584, 0.01113, 1.979e-03] + - [-0.07661, -0.02419, -2.537e-04, 1.7e-03] + note: |- + Reaction index: Chemkin #1543; RMG #106812 + PDep reaction: PDepNetwork #3079 + Flux pairs: C7H10O3(25429), C7H10O3(25732); +- equation: hydroperoxyl(17) + C8H12O2(108) <=> H2O2(124) + C8H11O2(5959) # Reaction 1541 + rate-constant: {A: 1.21e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1544; RMG #109156 + Template reaction: Disproportionation + Flux pairs: C8H12O2(108), C8H11O2(5959); hydroperoxyl(17), H2O2(124); + Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_2R!H->C_Ext-4CNOS-R_N-Sp-5R!H=4CCNNOOSS_N-4CNOS->C_5R!H-u0_N-5R!H->C +- equation: C8H11O2(4333) <=> H_rad(19) + C8H10O2(24305) # Reaction 1542 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.45, 0.5334, -0.03861, -3.871e-03] + - [17.1, 0.6252, -0.0153, 9.446e-03] + - [-0.8371, 0.2813, -0.01919, 9.131e-03] + - [-0.283, 0.08801, -0.01438, 1.988e-03] + - [-0.1034, 0.03225, -6.941e-03, -1.482e-03] + - [-0.06206, 0.02842, -2.315e-03, -2.316e-03] + note: |- + Reaction index: Chemkin #1545; RMG #99518 + PDep reaction: PDepNetwork #2958 + Flux pairs: C8H11O2(4333), H_rad(19); C8H11O2(4333), C8H10O2(24305); +- equation: O2(16) + C8H11O2(4333) <=> hydroperoxyl(17) + C8H10O2(24305) # Reaction 1543 + rate-constant: {A: 4.0e+10, b: 0.0, Ea: 10.983} + note: |- + Reaction index: Chemkin #1546; RMG #99593 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: C8H11O2(5959) <=> H_rad(19) + C8H10O2(24305) # Reaction 1544 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.681, -0.2779, -0.2524, 3.596e-03] + - [9.684, 1.136, -1.94e-03, -0.01288] + - [-0.5287, 0.2677, -0.02712, -2.306e-03] + - [-0.2464, 0.08831, -0.0139, -0.01614] + - [-0.09538, 0.07879, 5.611e-03, -0.01154] + - [-0.04171, 0.05056, 0.01121, -3.964e-03] + note: |- + Reaction index: Chemkin #1547; RMG #99801 + PDep reaction: PDepNetwork #2959 + Flux pairs: C8H11O2(5959), H_rad(19); C8H11O2(5959), C8H10O2(24305); +- equation: C8H11O2(24366) <=> H_rad(19) + C8H10O2(24305) # Reaction 1545 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.449, -0.7445, -0.4955, 0.03217] + - [10.29, 1.202, -0.04246, -0.05271] + - [-0.1509, 0.4025, 0.0383, -0.06048] + - [-0.2172, 0.2145, 0.04421, -0.02576] + - [-0.06668, 0.1149, 0.03417, -3.044e-03] + - [-0.0189, 0.03436, 0.02544, 3.409e-03] + note: |- + Reaction index: Chemkin #1548; RMG #100436 + PDep reaction: PDepNetwork #2960 + Flux pairs: C8H11O2(24366), H_rad(19); C8H11O2(24366), C8H10O2(24305); +- equation: hydroperoxyl(17) + C8H11O2(4333) <=> H2O2(124) + C8H10O2(24305) # Reaction 1546 + rate-constant: {A: 2.0e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1549; RMG #100952 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R_Sp-5R!H-1R!H_Ext-5R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O2(4333) + C8H11O2(4333) <=> C8H10O2(24305) + C8H12O2(106) # Reaction 1547 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 12.412} + note: |- + Reaction index: Chemkin #1550; RMG #109327 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); C8H11O2(4333), C8H12O2(106); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C8H10O2(24305) <=> C8H10O2(26227) # Reaction 1548 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.923, 0.8052, -0.184, 9.182e-03] + - [2.525, 0.9256, -0.1101, -0.02874] + - [-0.5922, 0.253, 0.03561, -7.612e-03] + - [-0.3705, 0.04693, 0.02373, 0.01339] + - [-0.2553, 0.02109, 3.907e-03, 9.464e-03] + - [-0.1584, 5.352e-03, 8.517e-04, 3.536e-03] + note: |- + Reaction index: Chemkin #1551; RMG #109581 + PDep reaction: PDepNetwork #3080 + Flux pairs: C8H10O2(24305), C8H10O2(26227); +- equation: 2BF_radical_2(6) + C8H11O2(4333) <=> C8H10O2(24305) + 2BF(1) # Reaction 1549 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.858} + note: |- + Reaction index: Chemkin #1552; RMG #110316 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); 2BF_radical_2(6), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_1(4) + C8H11O2(4333) <=> C8H10O2(24305) + 2BF(1) # Reaction 1550 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 1.019} + note: |- + Reaction index: Chemkin #1553; RMG #110322 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); 2BF_radical_1(4), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_3(8) + C8H11O2(4333) <=> C8H10O2(24305) + 2BF(1) # Reaction 1551 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 3.687} + note: |- + Reaction index: Chemkin #1554; RMG #110328 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); 2BF_radical_3(8), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: 2BF_radical_0(2) + C8H11O2(4333) <=> C8H10O2(24305) + 2BF(1) # Reaction 1552 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.678} + note: |- + Reaction index: Chemkin #1555; RMG #110334 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); 2BF_radical_0(2), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(10) + C8H11O2(4333) <=> C8H10O2(24305) + 2BF(1) # Reaction 1553 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1556; RMG #110340 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); C8H11O(10), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(12) + C8H11O2(4333) <=> C8H10O2(24305) + 2BF(1) # Reaction 1554 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1557; RMG #110346 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); C8H11O(12), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H11O(14) + C8H11O2(4333) <=> C8H10O2(24305) + 2BF(1) # Reaction 1555 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 0.0} + note: |- + Reaction index: Chemkin #1558; RMG #110352 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); C8H11O(14), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C8H10O2(24305) <=> C8H10O2(26341) # Reaction 1556 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.957, -0.6696, -0.2945, 8.425e-03] + - [6.25, 0.8466, -2.179e-03, -0.02486] + - [-0.5081, 0.1136, 0.01787, 0.03963] + - [-0.6181, 0.04674, -1.866e-03, 0.01516] + - [-0.3554, 0.03521, 0.01442, -2.684e-03] + - [-0.1396, 7.71e-03, 0.01091, -8.384e-04] + note: |- + Reaction index: Chemkin #1559; RMG #109849 + PDep reaction: PDepNetwork #3080 + Flux pairs: C8H10O2(24305), C8H10O2(26341); +- equation: C8H10O2(26227) <=> C8H10O2(26341) # Reaction 1557 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.4348, 0.2393, -0.04511, 0.01001] + - [8.391, 0.4317, -0.07399, 0.0154] + - [-0.3875, 0.317, -0.0372, 5.568e-03] + - [-0.3218, 0.1896, -3.395e-03, -1.843e-03] + - [-0.2222, 0.09264, 0.01243, -3.243e-03] + - [-0.1393, 0.03759, 0.01182, -8.799e-04] + note: |- + Reaction index: Chemkin #1560; RMG #109980 + PDep reaction: PDepNetwork #3081 + Flux pairs: C8H10O2(26227), C8H10O2(26341); +- equation: C2H3CHO(150) + C6H8(157) <=> C2H3CHO(150) + C6H8(154) # Reaction 1558 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.91, -1.668e-05, -1.164e-05, -6.569e-06] + - [18.93, -5.221e-06, -3.643e-06, -2.057e-06] + - [0.3122, -2.072e-06, -1.446e-06, -8.163e-07] + - [0.07595, 1.17e-06, 8.165e-07, 4.609e-07] + - [0.01545, 1.257e-06, 8.77e-07, 4.951e-07] + - [3.5e-03, 7.403e-07, 5.165e-07, 2.916e-07] + note: |- + Reaction index: Chemkin #1561; RMG #111194 + PDep reaction: PDepNetwork #2894 + Flux pairs: C6H8(157), C6H8(154); C2H3CHO(150), C2H3CHO(150); +- equation: CH3CHO(119) + C6H8(157) <=> CH3CHO(119) + C6H8(154) # Reaction 1559 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.12, -1.066e-05, -7.436e-06, -4.198e-06] + - [24.61, -1.149e-05, -8.017e-06, -4.526e-06] + - [0.2691, -4.813e-06, -3.358e-06, -1.896e-06] + - [0.05955, -9.534e-07, -6.653e-07, -3.755e-07] + - [0.01437, 3.315e-07, 2.313e-07, 1.306e-07] + - [4.017e-03, 4.844e-07, 3.38e-07, 1.908e-07] + note: |- + Reaction index: Chemkin #1562; RMG #111657 + PDep reaction: PDepNetwork #2778 + Flux pairs: C6H8(157), C6H8(154); CH3CHO(119), CH3CHO(119); +- equation: OH_rad(18) + C8H11O2(4333) <=> H2O(75) + C8H10O2(24305) # Reaction 1560 + rate-constant: {A: 3.4153e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1563; RMG #112290 + Template reaction: Disproportionation + Flux pairs: C8H11O2(4333), C8H10O2(24305); OH_rad(18), H2O(75); + Estimated from node Root_Ext-1R!H-R_4R->O_Sp-5R!H-1R!H + Multiplied by reaction path degeneracy 2.0 +- equation: C8H10O2(26453) <=> C8H10O2(24305) # Reaction 1561 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.869, -1.326, -0.454, -0.02276] + - [6.266, 1.597, 0.02504, -0.02625] + - [-1.05, 0.06164, 0.03786, 0.04216] + - [-1.001, -0.07501, -1.129e-03, 0.01516] + - [-0.5433, 0.03269, 0.01223, -2.661e-03] + - [-0.1975, 0.05044, 0.01722, -1.532e-03] + note: |- + Reaction index: Chemkin #1564; RMG #116355 + PDep reaction: PDepNetwork #3083 + Flux pairs: C8H10O2(26453), C8H10O2(24305); +- equation: C8H10O2(26453) <=> C8H10O2(26227) # Reaction 1562 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.555, -0.6451, -0.2015, 9.215e-03] + - [6.212, 1.547, -0.06966, -0.02485] + - [-0.4077, 0.4198, 0.05412, 9.25e-03] + - [-0.5242, 0.08204, 0.0146, 0.01355] + - [-0.359, 0.06924, 2.152e-03, -2.243e-03] + - [-0.1959, 0.05576, 0.01125, -3.37e-03] + note: |- + Reaction index: Chemkin #1565; RMG #116354 + PDep reaction: PDepNetwork #3083 + Flux pairs: C8H10O2(26453), C8H10O2(26227); +- equation: C8H10O2(26453) <=> C8H10O2(26341) # Reaction 1563 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.671, 0.8874, -0.129, 3.194e-06] + - [4.174, 1.15, -0.05848, -0.03529] + - [-0.6748, 0.4076, 0.05701, -0.01343] + - [-0.3374, 0.08773, 0.03834, 8.946e-03] + - [-0.203, 0.04222, 5.596e-03, 7.284e-03] + - [-0.1432, 0.04366, 2.928e-04, 6.988e-04] + note: |- + Reaction index: Chemkin #1566; RMG #116287 + PDep reaction: PDepNetwork #3083 + Flux pairs: C8H10O2(26453), C8H10O2(26341); +- equation: C4H5-N(68) => C4H5(3487) # Reaction 1564 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.303, -0.5436, -0.1344, 0.02206] + - [10.69, 1.562, -0.02007, -0.0433] + - [0.1689, 0.2485, -0.07157, -9.005e-03] + - [-0.2109, -0.1405, -0.0514, 0.01666] + - [-0.0848, -8.03e-03, 0.02428, 6.268e-03] + - [4.233e-03, 0.05101, 0.02411, -0.01105] + note: |- + Reaction index: Chemkin #1567; RMG #15672 + Library reaction: restart_edge + Flux pairs: C4H5-N(68), C4H5(3487); +- equation: c-C4H5(69) => C4H5(3487) # Reaction 1565 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.625, 0.2044, -0.08849, -3.087e-03] + - [13.34, 0.3511, -0.1419, -8.159e-03] + - [-0.05983, 0.2432, -0.07554, -8.08e-03] + - [-0.09274, 0.1321, -0.01372, -6.097e-03] + - [-0.07342, 0.04764, 0.01893, -1.941e-03] + - [-0.04137, -1.964e-04, 0.02124, 2.181e-03] + note: |- + Reaction index: Chemkin #1568; RMG #15768 + Library reaction: restart_edge + Flux pairs: c-C4H5(69), C4H5(3487); +- equation: C4H5(159) => C4H5(3487) # Reaction 1566 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.82, 0.8917, 0.1915, -2.098e-03] + - [4.27, 1.402, -0.2088, -0.07357] + - [-0.3072, -0.3577, -0.01103, 0.1173] + - [-0.2478, 0.02621, 0.04934, -0.0328] + - [-0.07111, 0.03118, -0.02311, -0.01522] + - [-0.01004, -6.503e-03, -1.37e-03, 8.097e-03] + note: |- + Reaction index: Chemkin #1569; RMG #60199 + Library reaction: restart_edge + Flux pairs: C4H5(159), C4H5(3487); +- equation: CH3CHO(119) + C6H8(157) <=> CH3CHO(119) + C6H8(154) # Reaction 1567 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.92, -4.232e-03, -2.945e-03, -1.653e-03] + - [17.79, 1.71e-03, 1.188e-03, 6.647e-04] + - [0.2086, 5.099e-04, 3.543e-04, 1.984e-04] + - [0.0732, 2.592e-04, 1.802e-04, 1.01e-04] + - [0.0282, 2.86e-05, 2.013e-05, 1.155e-05] + - [0.01056, -9.938e-06, -6.78e-06, -3.659e-06] + note: |- + Reaction index: Chemkin #1570; RMG #118399 + PDep reaction: PDepNetwork #2777 + Flux pairs: C6H8(157), C6H8(154); CH3CHO(119), CH3CHO(119); +- equation: O(73) + C6H6O(65) <=> O(73) + C6H6O(66) # Reaction 1568 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.01, -3.65e-06, -2.547e-06, -1.438e-06] + - [20.75, 2.427e-06, 1.693e-06, 9.559e-07] + - [0.4726, -6.37e-08, -4.445e-08, -2.509e-08] + - [0.08442, 9.493e-09, 6.624e-09, 3.739e-09] + - [0.01319, 7.444e-09, 5.194e-09, 2.932e-09] + - [2.288e-03, 1.349e-09, 9.411e-10, 5.313e-10] + note: |- + Reaction index: Chemkin #1571; RMG #118490 + PDep reaction: PDepNetwork #1618 + Flux pairs: C6H6O(65), C6H6O(66); O(73), O(73); +- equation: CH3CHO(119) + C6H8(157) <=> CH3CHO(119) + C6H8(154) # Reaction 1569 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.759, -8.938e-06, -6.237e-06, -3.521e-06] + - [15.94, -4.506e-06, -3.144e-06, -1.775e-06] + - [0.2711, -2.688e-06, -1.875e-06, -1.059e-06] + - [0.08747, -6.294e-07, -4.392e-07, -2.479e-07] + - [0.02564, -3.294e-08, -2.298e-08, -1.297e-08] + - [6.972e-03, 1.071e-07, 7.476e-08, 4.22e-08] + note: |- + Reaction index: Chemkin #1572; RMG #118779 + PDep reaction: PDepNetwork #2776 + Flux pairs: C6H8(157), C6H8(154); CH3CHO(119), CH3CHO(119); +- equation: CH3CHO(119) + C6H8(157) <=> CH3CHO(119) + C6H8(154) # Reaction 1570 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.55, -8.197e-06, -5.72e-06, -3.229e-06] + - [24.35, 5.456e-06, 3.807e-06, 2.149e-06] + - [0.1905, -1.435e-07, -1.001e-07, -5.653e-08] + - [0.08742, 2.036e-08, 1.421e-08, 8.021e-09] + - [0.0341, 1.672e-08, 1.166e-08, 6.585e-09] + - [0.01266, 3.083e-09, 2.151e-09, 1.215e-09] + note: |- + Reaction index: Chemkin #1573; RMG #119378 + PDep reaction: PDepNetwork #2775 + Flux pairs: C6H8(157), C6H8(154); CH3CHO(119), CH3CHO(119); +- equation: CH3CHO(119) + C6H8(157) <=> CH3CHO(119) + C6H8(154) # Reaction 1571 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.09, -2.762e-06, -1.927e-06, -1.088e-06] + - [17.77, 1.843e-06, 1.286e-06, 7.26e-07] + - [0.2637, -4.959e-08, -3.46e-08, -1.953e-08] + - [0.1107, 6.5e-09, 4.535e-09, 2.56e-09] + - [0.04102, 5.669e-09, 3.956e-09, 2.233e-09] + - [0.01495, 1.059e-09, 7.39e-10, 4.172e-10] + note: |- + Reaction index: Chemkin #1574; RMG #119483 + PDep reaction: PDepNetwork #2774 + Flux pairs: C6H8(157), C6H8(154); CH3CHO(119), CH3CHO(119); +- equation: CH3CHO(119) + C6H8(157) <=> CH3CHO(119) + C6H8(154) # Reaction 1572 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.93, -4.086e-06, -2.851e-06, -1.61e-06] + - [21.6, 2.715e-06, 1.895e-06, 1.07e-06] + - [0.2098, -6.914e-08, -4.824e-08, -2.723e-08] + - [0.09321, 1.023e-08, 7.135e-09, 4.028e-09] + - [0.03588, 8.269e-09, 5.77e-09, 3.257e-09] + - [0.01326, 1.551e-09, 1.083e-09, 6.112e-10] + note: |- + Reaction index: Chemkin #1575; RMG #120005 + PDep reaction: PDepNetwork #2773 + Flux pairs: C6H8(157), C6H8(154); CH3CHO(119), CH3CHO(119); +- equation: C7H10O3(25010) <=> C7H10O3(26177) # Reaction 1573 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.558, 1.81, -0.339, 0.03284] + - [0.1095, 1.534, 0.05844, -0.05772] + - [-1.135, 0.3536, 0.1163, 8.504e-03] + - [-0.7884, -0.0133, 0.04162, 0.01113] + - [-0.3943, -9.686e-03, 4.848e-03, -4.542e-03] + - [-0.1281, 0.02353, 3.384e-03, -4.98e-03] + note: |- + Reaction index: Chemkin #1576; RMG #108410 + PDep reaction: PDepNetwork #3076 + Flux pairs: C7H10O3(25010), C7H10O3(26177); +- equation: C7H10O3(25333) <=> C7H10O3(26177) # Reaction 1574 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.341, 2.233, -0.3828, 0.02028] + - [-1.512, 1.503, 0.1639, -0.06549] + - [-1.161, 0.1259, 0.142, 0.02632] + - [-0.6498, -0.04863, 0.01815, 0.01392] + - [-0.3185, 0.03615, -2.649e-03, -6.533e-03] + - [-0.1367, 0.04169, 5.663e-03, -3.843e-03] + note: |- + Reaction index: Chemkin #1577; RMG #108464 + PDep reaction: PDepNetwork #3077 + Flux pairs: C7H10O3(25333), C7H10O3(26177); +- equation: C7H10O3(25367) <=> C7H10O3(26177) # Reaction 1575 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.398, 0.8058, -0.1986, 0.02184] + - [7.074, 1.425, -0.08433, -3.665e-03] + - [-0.7428, 0.4543, 0.01898, -0.01882] + - [-0.7234, 0.1658, 0.04003, 1.806e-03] + - [-0.5676, 0.05697, 2.86e-03, 4.516e-03] + - [-0.267, 0.01892, -0.01007, -2.853e-03] + note: |- + Reaction index: Chemkin #1578; RMG #108518 + PDep reaction: PDepNetwork #3078 + Flux pairs: C7H10O3(25367), C7H10O3(26177); +- equation: C7H10O3(25429) <=> C7H10O3(26177) # Reaction 1576 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.47, 1.987, -0.05848, -6.868e-03] + - [16.62, 0.7239, 0.05961, 2.8e-03] + - [-1.34, 0.2358, -0.01145, -2.271e-03] + - [-0.5789, 0.164, -8.018e-04, -1.744e-03] + - [-0.3359, 0.08196, 6.829e-03, -1.739e-06] + - [-0.1769, 0.02017, 5.452e-03, 6.402e-04] + note: |- + Reaction index: Chemkin #1579; RMG #108572 + PDep reaction: PDepNetwork #3079 + Flux pairs: C7H10O3(25429), C7H10O3(26177); +- equation: C2H3CHO(150) + C6H8(157) <=> C2H3CHO(150) + C6H8(154) # Reaction 1577 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.329, -0.0334, -0.02278, -0.0123] + - [14.31, 0.02487, 0.01677, 8.837e-03] + - [0.3943, 1.493e-03, 1.124e-03, 7.196e-04] + - [0.06701, 5.836e-04, 4.076e-04, 2.31e-04] + - [0.01389, 1.368e-04, 9.697e-05, 5.641e-05] + - [3.916e-03, -2.787e-05, -1.798e-05, -8.557e-06] + note: |- + Reaction index: Chemkin #1580; RMG #122394 + PDep reaction: PDepNetwork #2893 + Flux pairs: C6H8(157), C6H8(154); C2H3CHO(150), C2H3CHO(150); +- equation: C7H8O(58) => CO(67) + C6H8(3649) # Reaction 1578 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.49, 1.786, -0.122, -0.04527] + - [44.79, -0.183, -0.1006, -0.03364] + - [-0.6098, 0.07728, 0.04277, 0.01496] + - [-0.4576, 0.04616, 0.02111, 3.402e-03] + - [-0.1832, -0.02142, -0.01237, -4.409e-03] + - [-0.08629, 9.426e-03, 6.105e-03, 2.702e-03] + note: |- + Reaction index: Chemkin #1581; RMG #15949 + Library reaction: restart_edge + Flux pairs: C7H8O(58), CO(67); C7H8O(58), C6H8(3649); +- equation: C7H8O(70) => CO(67) + C6H8(3649) # Reaction 1579 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.2, 1.814, -0.1045, -0.03761] + - [43.25, -0.1672, -0.08973, -0.02787] + - [-0.5191, 0.04807, 0.02746, 0.01055] + - [-0.05996, 0.02444, 7.947e-03, -2.153e-03] + - [0.04535, -0.01877, -0.01354, -7.227e-03] + - [-0.04754, 0.01921, 0.01021, 2.97e-03] + note: |- + Reaction index: Chemkin #1582; RMG #16548 + Library reaction: restart_edge + Flux pairs: C7H8O(70), CO(67); C7H8O(70), C6H8(3649); +- equation: C6H8(154) => C6H8(3649) # Reaction 1580 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.759, 0.5077, -0.06629, -0.01422] + - [7.55, 0.2417, -0.1527, 0.03247] + - [-0.4103, 0.2298, -0.04254, -0.03564] + - [-0.301, 0.1057, 0.02625, -0.02315] + - [-0.1392, 0.02178, 0.02533, -1.985e-03] + - [-0.04652, -1.721e-03, 8.99e-03, 4.155e-03] + note: |- + Reaction index: Chemkin #1583; RMG #55851 + Library reaction: restart_edge + Flux pairs: C6H8(154), C6H8(3649); +- equation: C6H8(155) => C6H8(3649) # Reaction 1581 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.26, 0.4534, -0.1007, -0.03822] + - [11.28, 0.2194, -0.1494, 0.04225] + - [-0.1679, 0.2159, -0.06143, -0.03248] + - [-0.2889, 0.1262, 0.01793, -0.02495] + - [-0.2151, 0.04733, 0.02849, -4.112e-03] + - [-0.1089, 0.01271, 0.01367, 3.644e-03] + note: |- + Reaction index: Chemkin #1584; RMG #55945 + Library reaction: restart_edge + Flux pairs: C6H8(155), C6H8(3649); +- equation: cC6H8-13(156) => C6H8(3649) # Reaction 1582 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.68, -0.1005, -0.2849, -0.04126] + - [21.07, 0.6716, 0.01138, 0.03112] + - [-0.64, 0.244, -0.01517, -1.022e-03] + - [-0.3485, 0.06337, -3.851e-03, -0.01616] + - [-0.1106, 3.246e-03, 2.492e-03, -0.01208] + - [-0.0174, -3.425e-03, 3.119e-03, -4.3e-03] + note: |- + Reaction index: Chemkin #1585; RMG #56004 + Library reaction: restart_edge + Flux pairs: cC6H8-13(156), C6H8(3649); +- equation: C6H8(157) => C6H8(3649) # Reaction 1583 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.4, -1.37, -0.1255, 0.01783] + - [16.79, 0.5465, -0.2497, 0.03635] + - [-0.1213, 0.4186, -0.06937, -0.04166] + - [-0.26, 0.1708, 0.03717, -0.01639] + - [-0.1506, 0.02877, 0.03249, 1.821e-03] + - [-0.05524, -2.937e-04, 8.077e-03, 1.36e-03] + note: |- + Reaction index: Chemkin #1586; RMG #56156 + Library reaction: restart_edge + Flux pairs: C6H8(157), C6H8(3649); +- equation: C6H8(158) => C6H8(3649) # Reaction 1584 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.9678, 1.898, 0.0416, -0.01725] + - [10.98, -0.02346, 7.741e-03, 0.0126] + - [-0.2761, 0.04724, -0.03104, 0.01056] + - [-0.1528, 0.04418, -0.01841, -1.575e-04] + - [-0.1197, 0.01584, -1.225e-03, -4.227e-03] + - [-0.08318, -1.919e-03, 4.285e-03, -2.162e-03] + note: |- + Reaction index: Chemkin #1587; RMG #60093 + Library reaction: restart_edge + Flux pairs: C6H8(158), C6H8(3649); +- equation: C6H8(3649) <=> C6H8(29038) # Reaction 1585 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.325, 2.175, -0.3032, -6.802e-04] + - [-0.4511, 0.6924, -0.06547, 9.807e-03] + - [-0.2477, 0.1651, -0.01128, -0.02379] + - [-0.0748, 0.02202, 0.02511, -6.082e-03] + - [-0.04144, 1.687e-03, 6.769e-03, -2.797e-03] + - [-0.03204, 3.654e-03, 1.255e-03, -5.542e-04] + note: |- + Reaction index: Chemkin #1588; RMG #123191 + PDep reaction: PDepNetwork #3122 + Flux pairs: C6H8(3649), C6H8(29038); +- equation: C2H4(30) => [CH]C-2(1795) # Reaction 1586 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.95, 2.0, -9.188e-05, -5.186e-05] + - [27.01, 8.147e-05, 5.684e-05, 3.208e-05] + - [-0.5676, 2.092e-05, 1.459e-05, 8.238e-06] + - [-0.2004, -6.889e-07, -4.801e-07, -2.703e-07] + - [-0.1107, 2.627e-06, 1.832e-06, 1.034e-06] + - [-0.03036, -1.081e-06, -7.543e-07, -4.257e-07] + note: |- + Reaction index: Chemkin #1589; RMG #9269 + Library reaction: restart_edge + Flux pairs: C2H4(30), [CH]C-2(1795); +- equation: '[CH]C-2(1795) <=> H_rad(19) + C2H3(92)' # Reaction 1587 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.493, 2.305e-03, -1.449e-03, 7.547e-04] + - [10.62, 4.311e-03, -2.696e-03, 1.399e-03] + - [6.44e-04, 3.576e-03, -2.201e-03, 1.13e-03] + - [-4.369e-03, 2.668e-03, -1.596e-03, 8.03e-04] + - [-5.089e-03, 1.81e-03, -1.032e-03, 5.019e-04] + - [-3.084e-03, 1.123e-03, -5.91e-04, 2.709e-04] + note: |- + Reaction index: Chemkin #1590; RMG #123549 + PDep reaction: PDepNetwork #3131 + Flux pairs: [CH]C-2(1795), H_rad(19); [CH]C-2(1795), C2H3(92); +- equation: C6H8(154) => C6H8(14879) # Reaction 1588 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.211, 0.6584, -0.05612, -0.04375] + - [5.905, 0.08693, -0.1365, 0.06616] + - [-0.1504, 0.263, -0.07218, -0.03099] + - [-0.1413, 0.156, 0.02363, -0.03304] + - [-0.06304, 0.03786, 0.03558, -5.034e-03] + - [-0.01732, -4.127e-03, 0.01476, 6.581e-03] + note: |- + Reaction index: Chemkin #1591; RMG #55840 + Library reaction: restart_edge + Flux pairs: C6H8(154), C6H8(14879); +- equation: C6H8(155) => C6H8(14879) # Reaction 1589 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.67, 0.5817, -0.1183, -0.08343] + - [9.45, 0.1, -0.0939, 0.0862] + - [0.01765, 0.2418, -0.08613, -0.02048] + - [-0.156, 0.1855, 0.01048, -0.0345] + - [-0.1487, 0.07753, 0.03727, -0.01092] + - [-0.08172, 0.01595, 0.0208, 3.356e-03] + note: |- + Reaction index: Chemkin #1592; RMG #55947 + Library reaction: restart_edge + Flux pairs: C6H8(155), C6H8(14879); +- equation: cC6H8-13(156) => C6H8(14879) # Reaction 1590 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.07, -0.1456, -0.2757, -0.04382] + - [19.23, 0.6856, 0.01584, 0.02636] + - [-0.5102, 0.302, -0.01074, 5.585e-03] + - [-0.2637, 0.1088, -2.798e-03, -0.0134] + - [-0.07046, 0.02279, 3.25e-03, -0.01421] + - [2.83e-03, 5.212e-04, 4.244e-03, -7.278e-03] + note: |- + Reaction index: Chemkin #1593; RMG #56006 + Library reaction: restart_edge + Flux pairs: cC6H8-13(156), C6H8(14879); +- equation: C6H8(157) => C6H8(14879) # Reaction 1591 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.042, -1.242, -0.138, -0.03266] + - [15.15, 0.3853, -0.2559, 0.06627] + - [0.1906, 0.5256, -0.09527, -0.03712] + - [-0.1075, 0.26, 0.03763, -0.02725] + - [-0.1137, 0.03214, 0.03464, 3.524e-04] + - [-0.0525, -0.02373, 3.388e-03, 2.699e-03] + note: |- + Reaction index: Chemkin #1594; RMG #56256 + Library reaction: restart_edge + Flux pairs: C6H8(157), C6H8(14879); +- equation: C6H8(158) => C6H8(14879) # Reaction 1592 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.118, 0.6389, -0.06594, -0.0561] + - [9.486, 0.02738, -0.1081, 0.08756] + - [-0.2085, 0.1927, -0.09587, -0.01942] + - [-0.1675, 0.1477, -1.442e-03, -0.03588] + - [-0.1421, 0.05334, 0.02689, -0.01374] + - [-0.09469, 5.711e-03, 0.01525, 9.666e-04] + note: |- + Reaction index: Chemkin #1595; RMG #60139 + Library reaction: restart_edge + Flux pairs: C6H8(158), C6H8(14879); +- equation: C6H8(3649) <=> C6H8(14879) # Reaction 1593 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.691, 1.573, -0.0719, 0.02589] + - [1.326, 0.4604, -0.1148, 0.03314] + - [-0.2885, 0.2532, -0.06686, 0.01194] + - [-0.159, 0.1438, -0.02101, -0.01509] + - [-0.06767, 0.06097, 3.818e-03, -9.239e-03] + - [-0.0256, 0.01654, 0.01026, -3.879e-03] + note: |- + Reaction index: Chemkin #1596; RMG #123080 + PDep reaction: PDepNetwork #3122 + Flux pairs: C6H8(3649), C6H8(14879); +- equation: C6H8(29038) <=> C6H8(14879) # Reaction 1594 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.523, 0.62, -0.3998, 0.01773] + - [2.229, 0.9284, -0.09696, -0.02708] + - [-0.6044, 0.3851, -0.05078, -9.033e-03] + - [-0.2567, 0.1239, -8.094e-03, -8.532e-03] + - [-0.1111, 0.03914, 4.969e-04, -3.873e-03] + - [-0.04505, 6.654e-04, 3.209e-03, -6.689e-04] + note: |- + Reaction index: Chemkin #1597; RMG #123374 + PDep reaction: PDepNetwork #3127 + Flux pairs: C6H8(29038), C6H8(14879); +- equation: O2(16) + [CH]C-2(1795) <=> hydroperoxyl(17) + C2H3(92) # Reaction 1595 + rate-constant: {A: 2.664726e+08, b: 1.39, Ea: 44.006} + note: |- + Reaction index: Chemkin #1598; RMG #123626 + Template reaction: H_Abstraction + Flux pairs: O2(16), hydroperoxyl(17); [CH]C-2(1795), C2H3(92); + Estimated using an average for rate rule [C_pri;O2b] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction +- equation: OH_rad(18) + VA(179) <=> CH2O(97) + C3H3(146) # Reaction 1596 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1599; RMG #1854 + Library reaction: CurranPentane + Flux pairs: VA(179), C3H3(146); OH_rad(18), CH2O(97); +- equation: H_rad(19) + C4H5-N(68) <=> H2(54) + VA(179) # Reaction 1597 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1600; RMG #2354 + Library reaction: CurranPentane + Flux pairs: C4H5-N(68), VA(179); H_rad(19), H2(54); +- equation: OH_rad(18) + C4H5-N(68) <=> H2O(75) + VA(179) # Reaction 1598 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1601; RMG #2355 + Library reaction: CurranPentane + Flux pairs: C4H5-N(68), VA(179); OH_rad(18), H2O(75); +- equation: H_rad(19) + VA(179) <=> C4H5-N(68) # Reaction 1599 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0132 atm, A: 1.2e+51, b: -12.57, Ea: 12.3} + - {P: 0.0263 atm, A: 4.2e+50, b: -12.34, Ea: 12.5} + - {P: 0.12 atm, A: 1.1e+50, b: -11.94, Ea: 13.4} + - {P: 1.0 atm, A: 1.3e+51, b: -11.92, Ea: 16.5} + - {P: 10.0 atm, A: 6.2e+45, b: -10.08, Ea: 15.8} + note: |- + Reaction index: Chemkin #1602; RMG #2413 + Library reaction: CurranPentane + Flux pairs: H_rad(19), C4H5-N(68); VA(179), C4H5-N(68); +- equation: O(73) + VA(179) <=> HCO(149) + C3H3(146) # Reaction 1600 + rate-constant: {A: 6.0e+08, b: 1.45, Ea: -0.86} + note: |- + Reaction index: Chemkin #1603; RMG #2419 + Library reaction: CurranPentane + Flux pairs: VA(179), C3H3(146); O(73), HCO(149); +- equation: c-C4H5(69) <=> H_rad(19) + VA(179) # Reaction 1601 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 52.0} + note: |- + Reaction index: Chemkin #1604; RMG #5502 + Library reaction: JetSurF2.0 + Flux pairs: c-C4H5(69), H_rad(19); c-C4H5(69), VA(179); +- equation: C5H5O(46) => HCO(149) + VA(179) # Reaction 1602 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-3.368, 1.34, -0.2839, -0.04805] + - [11.75, 0.3573, 0.1048, -0.01902] + - [-0.4078, 0.04525, 0.03296, 0.01123] + - [-0.2554, 0.02342, 0.01214, 4.402e-03] + - [-0.0612, 0.02412, 9.071e-03, 7.939e-04] + - [-1.057e-03, 0.01074, 5.521e-03, 1.363e-03] + note: |- + Reaction index: Chemkin #1605; RMG #10723 + Library reaction: restart_edge + Flux pairs: C5H5O(46), HCO(149); C5H5O(46), VA(179); +- equation: C5H5O(25) => HCO(149) + VA(179) # Reaction 1603 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.67, -1.385, -0.5219, 1.131e-03] + - [25.89, 1.847, -0.06583, -0.06394] + - [-0.1799, 0.4015, 0.1403, -0.0177] + - [-0.07307, 0.117, 0.04704, -4.263e-03] + - [0.02462, 4.322e-03, 6.898e-03, 8.791e-03] + - [-9.768e-03, -0.01058, 7.45e-03, 4.668e-03] + note: |- + Reaction index: Chemkin #1606; RMG #10887 + Library reaction: restart_edge + Flux pairs: C5H5O(25), HCO(149); C5H5O(25), VA(179); +- equation: C5H5O(48) => HCO(149) + VA(179) # Reaction 1604 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.229, 1.126, -0.08322, 6.223e-03] + - [10.52, 0.2877, -0.1051, 0.02585] + - [-0.1649, 0.1103, -5.081e-03, -0.0383] + - [-0.1025, 0.06134, 0.03181, -0.01345] + - [-0.04547, 0.03574, 0.01921, 4.368e-03] + - [-0.03737, 0.01741, 5.169e-03, 3.645e-03] + note: |- + Reaction index: Chemkin #1607; RMG #10902 + Library reaction: restart_edge + Flux pairs: C5H5O(48), HCO(149); C5H5O(48), VA(179); +- equation: C5H5O(50) => HCO(149) + VA(179) # Reaction 1605 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.991, 0.4671, -0.3178, -3.01e-03] + - [11.37, 0.7143, -0.02157, -0.02233] + - [-0.4811, 0.143, 0.03327, -0.02432] + - [-0.2107, 0.02764, 0.03209, -1.32e-03] + - [-0.01286, 0.0278, 0.0154, 6.021e-03] + - [0.01215, 0.02467, 5.994e-03, 2.59e-03] + note: |- + Reaction index: Chemkin #1608; RMG #11233 + Library reaction: restart_edge + Flux pairs: C5H5O(50), HCO(149); C5H5O(50), VA(179); +- equation: CdCCdCCJdO(51) => HCO(149) + VA(179) # Reaction 1606 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.911, 0.7858, -0.3989, -0.04212] + - [16.12, 0.6713, 0.1062, -0.03845] + - [-0.3223, 0.03234, 0.03721, 1.238e-03] + - [-0.08334, -8.664e-03, 6.056e-03, 5.91e-03] + - [8.486e-03, 0.0276, 5.425e-03, 9.471e-04] + - [-3.285e-03, 0.02202, 6.638e-03, 1.564e-04] + note: |- + Reaction index: Chemkin #1609; RMG #11520 + Library reaction: restart_edge + Flux pairs: CdCCdCCJdO(51), HCO(149); CdCCdCCJdO(51), VA(179); +- equation: C6H6O(65) => CHCHO(59) + VA(179) # Reaction 1607 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.41, 0.9789, -0.25, 0.01736] + - [32.82, 0.6745, 0.0423, -0.07032] + - [-0.3036, 0.1871, 0.07474, -9.642e-03] + - [-0.1891, 0.01321, 0.03425, 0.01413] + - [0.01804, -0.02328, 5.621e-03, 0.01172] + - [0.05378, -0.01497, -3.699e-03, 4.057e-03] + note: |- + Reaction index: Chemkin #1610; RMG #15166 + Library reaction: restart_edge + Flux pairs: C6H6O(65), CHCHO(59); C6H6O(65), VA(179); +- equation: C6H6O(66) => CHCHO(59) + VA(179) # Reaction 1608 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.84, 2.0, -1.169e-04, -6.593e-05] + - [14.3, 2.163e-04, 1.508e-04, 8.505e-05] + - [0.01802, -3.915e-05, -2.728e-05, -1.536e-05] + - [-3.832e-03, -1.407e-05, -9.821e-06, -5.547e-06] + - [0.06289, 1.597e-07, 1.093e-07, 5.934e-08] + - [0.02567, 2.162e-06, 1.508e-06, 8.512e-07] + note: |- + Reaction index: Chemkin #1611; RMG #15314 + Library reaction: restart_edge + Flux pairs: C6H6O(66), CHCHO(59); C6H6O(66), VA(179); +- equation: O2(16) + C4H5-N(68) <=> hydroperoxyl(17) + VA(179) # Reaction 1609 + rate-constant: {A: 1.2637e+06, b: 1.383, Ea: 0.0} + note: |- + Reaction index: Chemkin #1612; RMG #15667 + Library reaction: restart_edge + Flux pairs: C4H5-N(68), VA(179); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R_4R->O_Ext-4O-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O(139) => HCO(149) + VA(179) # Reaction 1610 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.22, -1.189, -0.6696, 0.0387] + - [16.49, 2.006, 0.03145, -0.1444] + - [-0.1748, 0.2063, 0.1978, -3.891e-03] + - [-0.1933, 0.045, 0.03898, 0.01959] + - [-0.07969, 0.06238, -1.298e-03, 9.948e-04] + - [-0.05368, 0.03842, 0.01052, -3.015e-03] + note: |- + Reaction index: Chemkin #1613; RMG #41045 + Library reaction: restart_edge + Flux pairs: C5H5O(139), HCO(149); C5H5O(139), VA(179); +- equation: C6H8(3649) <=> [CH]C-2(1795) + VA(179) # Reaction 1611 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.639, 1.483, -0.122, 0.0285] + - [19.78, 0.2566, 0.05169, -0.01389] + - [-1.171, 0.1682, 0.01415, -0.02544] + - [-0.5198, 5.23e-03, 0.0163, 2.006e-03] + - [-0.221, 1.611e-03, 2.836e-03, 1.413e-03] + - [-0.06903, -5.421e-03, -1.997e-03, 1.133e-03] + note: |- + Reaction index: Chemkin #1614; RMG #123189 + PDep reaction: PDepNetwork #3122 + Flux pairs: C6H8(3649), [CH]C-2(1795); C6H8(3649), VA(179); +- equation: C6H8(29038) <=> [CH]C-2(1795) + VA(179) # Reaction 1612 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.65, 1.285, -0.3081, -0.04759] + - [21.63, 0.1411, 0.05551, -7.47e-04] + - [-1.125, 0.1339, 0.03986, -8.63e-03] + - [-0.5762, 0.06864, 0.01972, -3.523e-03] + - [-0.2665, 0.04564, 0.01034, -4.002e-03] + - [-0.07818, 3.811e-04, 1.172e-03, 7.965e-04] + note: |- + Reaction index: Chemkin #1615; RMG #123332 + PDep reaction: PDepNetwork #3127 + Flux pairs: C6H8(29038), [CH]C-2(1795); C6H8(29038), VA(179); +- equation: C6H8(14879) <=> [CH]C-2(1795) + VA(179) # Reaction 1613 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.5, 1.598, -0.1573, -0.01872] + - [32.38, -0.1828, -0.08659, -0.02135] + - [-1.33, 0.04329, 2.144e-03, -0.01009] + - [-0.647, 0.1034, 0.03416, -2.687e-04] + - [-0.1617, 0.03357, 4.494e-03, -5.244e-03] + - [3.067e-03, -0.03416, -0.0151, -2.984e-03] + note: |- + Reaction index: Chemkin #1616; RMG #123774 + PDep reaction: PDepNetwork #3132 + Flux pairs: C6H8(14879), [CH]C-2(1795); C6H8(14879), VA(179); +- equation: C5H5O(25) => H_rad(19) + C5H4O(1985) # Reaction 1614 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.36, -0.2786, -0.3972, -0.01219] + - [24.32, 0.8633, -0.01445, -0.0161] + - [-0.137, 0.4226, 0.03892, -0.02079] + - [-0.02406, 0.1584, 0.03817, -0.0121] + - [2.413e-03, 0.01859, 0.01777, 1.657e-03] + - [-0.01713, -0.01911, 6.127e-03, 4.986e-03] + note: |- + Reaction index: Chemkin #1617; RMG #10213 + Library reaction: restart_edge + Flux pairs: C5H5O(25), H_rad(19); C5H5O(25), C5H4O(1985); +- equation: C5H5O(46) => H_rad(19) + C5H4O(1985) # Reaction 1615 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.568, 1.697, -0.1646, -0.05291] + - [16.06, 0.1723, 0.07982, 0.01271] + - [-0.08925, 9.577e-03, 0.01271, 0.01061] + - [-0.153, 0.01383, 8.046e-03, 3.424e-03] + - [-0.0851, 0.0185, 9.199e-03, 2.137e-03] + - [-0.0222, 8.338e-03, 4.535e-03, 1.382e-03] + note: |- + Reaction index: Chemkin #1618; RMG #10371 + Library reaction: restart_edge + Flux pairs: C5H5O(46), H_rad(19); C5H5O(46), C5H4O(1985); +- equation: C5H5O(48) => H_rad(19) + C5H4O(1985) # Reaction 1616 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.117, 1.193, -0.1471, 0.03371] + - [14.61, 0.3778, -0.05645, -0.04877] + - [0.04366, 0.1039, 0.04155, -0.02258] + - [-0.0399, 0.05013, 0.03904, 8.462e-03] + - [-0.07993, 0.03269, 0.01584, 7.537e-03] + - [-0.0623, 0.01714, 4.346e-03, 8.213e-04] + note: |- + Reaction index: Chemkin #1619; RMG #10942 + Library reaction: restart_edge + Flux pairs: C5H5O(48), H_rad(19); C5H5O(48), C5H4O(1985); +- equation: C5H5O(50) => H_rad(19) + C5H4O(1985) # Reaction 1617 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.106, -0.1895, -0.5332, 0.04973] + - [15.62, 1.032, 0.03423, -0.1141] + - [-0.2761, 0.2714, 0.101, -0.01759] + - [-0.1423, 0.09332, 0.04019, 7.891e-03] + - [-0.06285, 0.0431, 0.01277, 3.567e-03] + - [-0.04039, 0.01209, 6.655e-03, 9.694e-04] + note: |- + Reaction index: Chemkin #1620; RMG #11182 + Library reaction: restart_edge + Flux pairs: C5H5O(50), H_rad(19); C5H5O(50), C5H4O(1985); +- equation: CdCCdCCJdO(51) => H_rad(19) + C5H4O(1985) # Reaction 1618 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.54, 0.3502, -0.4906, -0.01077] + - [20.59, 0.7575, 0.1349, -0.05088] + - [0.04997, 0.1598, 0.04067, -3.695e-03] + - [0.06282, 0.0932, 6.532e-03, -9.036e-03] + - [-0.02353, 0.06075, 0.01405, -4.565e-03] + - [-0.05379, 0.01147, 0.01118, 2.286e-03] + note: |- + Reaction index: Chemkin #1621; RMG #11472 + Library reaction: restart_edge + Flux pairs: CdCCdCCJdO(51), H_rad(19); CdCCdCCJdO(51), C5H4O(1985); +- equation: C5H5O(139) => H_rad(19) + C5H4O(1985) # Reaction 1619 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.118, -0.4055, -0.4678, 0.05393] + - [14.91, 1.121, -0.0241, -0.09257] + - [-0.08606, 0.3468, 0.1002, -0.03309] + - [-0.06083, 0.1492, 0.04975, -2.406e-04] + - [-0.07517, 0.08084, 0.01837, 2.415e-03] + - [-0.06895, 0.02742, 0.01125, 1.092e-03] + note: |- + Reaction index: Chemkin #1622; RMG #40994 + Library reaction: restart_edge + Flux pairs: C5H5O(139), H_rad(19); C5H5O(139), C5H4O(1985); +- equation: C5H4O(1985) <=> CO(67) + VA(179) # Reaction 1620 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.69, 0.2035, -0.01579, -1.344e-03] + - [23.34, 0.3623, -0.02421, -2.961e-03] + - [-0.4073, 0.2529, -8.12e-03, -3.075e-03] + - [-0.2739, 0.1327, 4.931e-03, -2.104e-03] + - [-0.1399, 0.04556, 8.559e-03, -3.959e-04] + - [-0.05545, 3.41e-03, 5.166e-03, 8.188e-04] + note: |- + Reaction index: Chemkin #1623; RMG #124458 + PDep reaction: PDepNetwork #3143 + Flux pairs: C5H4O(1985), CO(67); C5H4O(1985), VA(179); +- equation: C4H5-N(68) + 2BF_radical_2(6) <=> VA(179) + 2BF(1) # Reaction 1621 + rate-constant: {A: 2.36058e+13, b: -0.372, Ea: 0.0} + note: |- + Reaction index: Chemkin #1624; RMG #124545 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); C4H5-N(68), VA(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R +- equation: C4H5-N(68) + 2BF_radical_1(4) <=> VA(179) + 2BF(1) # Reaction 1622 + rate-constant: {A: 2.36058e+13, b: -0.372, Ea: 0.0} + note: |- + Reaction index: Chemkin #1625; RMG #124549 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C4H5-N(68), VA(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R +- equation: C4H5-N(68) + 2BF_radical_3(8) <=> VA(179) + 2BF(1) # Reaction 1623 + rate-constant: {A: 2.36058e+13, b: -0.372, Ea: 0.0} + note: |- + Reaction index: Chemkin #1626; RMG #124553 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C4H5-N(68), VA(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R +- equation: C4H5-N(68) + 2BF_radical_0(2) <=> VA(179) + 2BF(1) # Reaction 1624 + rate-constant: {A: 6.31109e+12, b: -0.199, Ea: 0.0} + note: |- + Reaction index: Chemkin #1627; RMG #124557 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C4H5-N(68), VA(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing +- equation: C4H5-N(68) + C8H11O(10) <=> VA(179) + 2BF(1) # Reaction 1625 + rate-constant: {A: 2.36058e+13, b: -0.372, Ea: 0.0} + note: |- + Reaction index: Chemkin #1628; RMG #124561 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C4H5-N(68), VA(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R +- equation: C4H5-N(68) + C8H11O(12) <=> VA(179) + 2BF(1) # Reaction 1626 + rate-constant: {A: 2.36058e+13, b: -0.372, Ea: 0.0} + note: |- + Reaction index: Chemkin #1629; RMG #124565 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C4H5-N(68), VA(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R +- equation: C4H5-N(68) + C8H11O(14) <=> VA(179) + 2BF(1) # Reaction 1627 + rate-constant: {A: 2.36058e+13, b: -0.372, Ea: 0.0} + note: |- + Reaction index: Chemkin #1630; RMG #124569 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C4H5-N(68), VA(179); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R +- equation: C2H3(92) + PB8(20) <=> [CH]C-2(1795) + 2BF(1) # Reaction 1628 + rate-constant: {A: 8.43e+11, b: 0.0, Ea: 11.486} + note: |- + Reaction index: Chemkin #1631; RMG #124879 + Template reaction: Disproportionation + Flux pairs: C2H3(92), [CH]C-2(1795); PB8(20), 2BF(1); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Sp-7C-4C +- equation: C2H3(92) + PB9(21) <=> [CH]C-2(1795) + 2BF(1) # Reaction 1629 + rate-constant: {A: 1350.0, b: 2.7, Ea: 3.086} + note: |- + Reaction index: Chemkin #1632; RMG #124881 + Template reaction: Disproportionation + Flux pairs: PB9(21), 2BF(1); C2H3(92), [CH]C-2(1795); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C2H3(92) + PB10(22) <=> [CH]C-2(1795) + 2BF(1) # Reaction 1630 + rate-constant: {A: 1350.0, b: 2.7, Ea: 3.275} + note: |- + Reaction index: Chemkin #1633; RMG #124883 + Template reaction: Disproportionation + Flux pairs: PB10(22), 2BF(1); C2H3(92), [CH]C-2(1795); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O(46) + 2BF_radical_2(6) <=> C5H4O(1985) + 2BF(1) # Reaction 1631 + rate-constant: {A: 4.39608e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #1634; RMG #125390 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); C5H5O(46), C5H4O(1985); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O(46) + 2BF_radical_1(4) <=> C5H4O(1985) + 2BF(1) # Reaction 1632 + rate-constant: {A: 4.39608e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #1635; RMG #125396 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C5H5O(46), C5H4O(1985); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O(46) + 2BF_radical_3(8) <=> C5H4O(1985) + 2BF(1) # Reaction 1633 + rate-constant: {A: 4.39608e+08, b: 1.422, Ea: 1.174} + note: |- + Reaction index: Chemkin #1636; RMG #125402 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C5H5O(46), C5H4O(1985); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O(46) + 2BF_radical_0(2) <=> C5H4O(1985) + 2BF(1) # Reaction 1634 + rate-constant: {A: 4.39608e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #1637; RMG #125408 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C5H5O(46), C5H4O(1985); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O(46) + C8H11O(10) <=> C5H4O(1985) + 2BF(1) # Reaction 1635 + rate-constant: {A: 4.39608e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #1638; RMG #125414 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C5H5O(46), C5H4O(1985); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O(46) + C8H11O(12) <=> C5H4O(1985) + 2BF(1) # Reaction 1636 + rate-constant: {A: 4.39608e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #1639; RMG #125420 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C5H5O(46), C5H4O(1985); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C5H5O(46) + C8H11O(14) <=> C5H4O(1985) + 2BF(1) # Reaction 1637 + rate-constant: {A: 4.39608e+08, b: 1.422, Ea: 0.0} + note: |- + Reaction index: Chemkin #1640; RMG #125426 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C5H5O(46), C5H4O(1985); + Estimated from node Root_Ext-2R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: OH_rad(18) + C6H6O(65) <=> OH_rad(18) + C6H6O(66) # Reaction 1638 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.86, -2.211e-04, -1.542e-04, -8.706e-05] + - [22.01, 6.01e-05, 4.193e-05, 2.366e-05] + - [0.2821, 4.026e-05, 2.808e-05, 1.584e-05] + - [0.0657, 2.986e-05, 2.083e-05, 1.175e-05] + - [0.01439, -1.922e-05, -1.341e-05, -7.565e-06] + - [4.567e-03, -1.942e-05, -1.355e-05, -7.642e-06] + note: |- + Reaction index: Chemkin #1641; RMG #125872 + PDep reaction: PDepNetwork #176 + Flux pairs: C6H6O(65), C6H6O(66); OH_rad(18), OH_rad(18); +- equation: O2(16) + C5H5O(25) => O(73) + C5H5O2(1688) # Reaction 1639 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.095, -3.486e-04, -2.406e-04, -1.339e-04] + - [15.71, -2.731e-04, -1.873e-04, -1.031e-04] + - [0.1281, -2.506e-04, -1.736e-04, -9.688e-05] + - [0.04057, -1.109e-04, -7.783e-05, -4.401e-05] + - [6.085e-03, -2.276e-05, -1.696e-05, -1.018e-05] + - [-8.988e-04, 2.981e-05, 1.986e-05, 1.059e-05] + note: |- + Reaction index: Chemkin #1642; RMG #8698 + Library reaction: restart_edge + Flux pairs: C5H5O(25), C5H5O2(1688); O2(16), O(73); +- equation: C5H5O3(31) => O(73) + C5H5O2(1688) # Reaction 1640 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.55, 2.0, -2.358e-04, -1.331e-04] + - [20.77, -2.706e-04, -1.887e-04, -1.064e-04] + - [0.1919, -2.368e-04, -1.651e-04, -9.313e-05] + - [0.07891, -1.17e-04, -8.159e-05, -4.6e-05] + - [-0.03069, -2.135e-05, -1.488e-05, -8.376e-06] + - [-0.0559, 2.679e-05, 1.869e-05, 1.055e-05] + note: |- + Reaction index: Chemkin #1643; RMG #9311 + Library reaction: restart_edge + Flux pairs: C5H5O3(31), O(73); C5H5O3(31), C5H5O2(1688); +- equation: C5H5O3(28) => O(73) + C5H5O2(1688) # Reaction 1641 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.5, 1.979, -0.01424, -7.863e-03] + - [28.44, -1.623e-03, -1.126e-03, -6.283e-04] + - [-1.048, -7.665e-04, -5.245e-04, -2.85e-04] + - [-0.4535, 5.383e-03, 3.668e-03, 1.976e-03] + - [-0.3645, 3.881e-03, 2.646e-03, 1.427e-03] + - [-0.2111, 1.221e-03, 8.308e-04, 4.461e-04] + note: |- + Reaction index: Chemkin #1644; RMG #9568 + Library reaction: restart_edge + Flux pairs: C5H5O3(28), O(73); C5H5O3(28), C5H5O2(1688); +- equation: C5H5O3(38) => O(73) + C5H5O2(1688) # Reaction 1642 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.14, 1.997, -1.989e-03, -1.116e-03] + - [24.35, -2.742e-03, -1.908e-03, -1.071e-03] + - [-1.007, -5.243e-04, -3.642e-04, -2.038e-04] + - [-0.1962, 5.039e-04, 3.488e-04, 1.938e-04] + - [-0.1943, 4.943e-04, 3.426e-04, 1.909e-04] + - [-0.06958, 8.965e-05, 6.179e-05, 3.406e-05] + note: |- + Reaction index: Chemkin #1645; RMG #9736 + Library reaction: restart_edge + Flux pairs: C5H5O3(38), O(73); C5H5O3(38), C5H5O2(1688); +- equation: C5H5O3(41) => O(73) + C5H5O2(1688) # Reaction 1643 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.0, 1.977, -0.01565, -8.658e-03] + - [25.08, -5.088e-03, -3.502e-03, -1.925e-03] + - [-1.122, 1.476e-03, 1.007e-03, 5.441e-04] + - [-0.4398, 5.782e-03, 3.948e-03, 2.135e-03] + - [-0.3279, 4.948e-03, 3.376e-03, 1.823e-03] + - [-0.1688, 1.054e-03, 7.157e-04, 3.83e-04] + note: |- + Reaction index: Chemkin #1646; RMG #10073 + Library reaction: restart_edge + Flux pairs: C5H5O3(41), O(73); C5H5O3(41), C5H5O2(1688); +- equation: C5H5O3(53) => O(73) + C5H5O2(1688) # Reaction 1644 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.72, 1.973, -0.01856, -0.01025] + - [26.53, -7.063e-03, -4.854e-03, -2.661e-03] + - [-1.164, 3.126e-03, 2.137e-03, 1.159e-03] + - [-0.4082, 8.074e-03, 5.509e-03, 2.975e-03] + - [-0.3656, 6.231e-03, 4.245e-03, 2.286e-03] + - [-0.2043, 1.016e-03, 6.882e-04, 3.661e-04] + note: |- + Reaction index: Chemkin #1647; RMG #12060 + Library reaction: restart_edge + Flux pairs: C5H5O3(53), O(73); C5H5O3(53), C5H5O2(1688); +- equation: C5H5O3(57) => O(73) + C5H5O2(1688) # Reaction 1645 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.82, 1.979, -0.01431, -7.905e-03] + - [26.99, -3.643e-03, -2.501e-03, -1.368e-03] + - [-0.8032, 1.525e-03, 1.038e-03, 5.57e-04] + - [-0.3858, 5.308e-03, 3.617e-03, 1.948e-03] + - [-0.3827, 4.669e-03, 3.182e-03, 1.715e-03] + - [-0.2365, 1.131e-03, 7.712e-04, 4.158e-04] + note: |- + Reaction index: Chemkin #1648; RMG #13574 + Library reaction: restart_edge + Flux pairs: C5H5O3(57), O(73); C5H5O3(57), C5H5O2(1688); +- equation: O(73) + 2BF(1) => NC3H7(24) + C5H5O2(1688) # Reaction 1646 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.091, -0.07534, -0.04866, -0.02353] + - [5.218, 0.0842, 0.05351, 0.02496] + - [0.6593, -2.861e-03, -8.654e-04, 5.902e-04] + - [0.1237, -6.494e-03, -4.198e-03, -2.014e-03] + - [0.02553, -1.155e-03, -8.959e-04, -5.878e-04] + - [9.8e-03, 1.621e-04, 7.435e-05, 4.015e-07] + note: |- + Reaction index: Chemkin #1649; RMG #18839 + Library reaction: restart_edge + Flux pairs: 2BF(1), C5H5O2(1688); O(73), NC3H7(24); +- equation: hydroperoxyl(17) + C5H5O(25) => OH_rad(18) + C5H5O2(1688) # Reaction 1647 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.45, -0.9565, -0.1448, 7.416e-03] + - [0.9515, 0.9037, 0.05569, -0.03267] + - [0.01488, 0.128, 0.0731, 5.298e-03] + - [-0.1006, -0.07196, 0.01049, 0.0101] + - [-0.03947, -0.04904, -0.0129, 1.776e-03] + - [-3.853e-03, -9.247e-03, -8.582e-03, -1.686e-03] + note: |- + Reaction index: Chemkin #1650; RMG #51048 + Library reaction: restart_edge + Flux pairs: C5H5O(25), C5H5O2(1688); hydroperoxyl(17), OH_rad(18); +- equation: C5H5O2(1688) <=> O(73) + C5H5O(25) # Reaction 1648 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.07, 1.998, -1.462e-03, -7.544e-04] + - [23.49, -2.958e-03, -1.942e-03, -9.85e-04] + - [-0.3566, -6.08e-05, 1.009e-05, 4.904e-05] + - [-0.3546, 1.777e-03, 1.228e-03, 6.749e-04] + - [-0.1118, 1.633e-03, 1.094e-03, 5.714e-04] + - [0.01445, 4.756e-04, 2.868e-04, 1.195e-04] + note: |- + Reaction index: Chemkin #1651; RMG #126395 + PDep reaction: PDepNetwork #3150 + Flux pairs: C5H5O2(1688), O(73); C5H5O2(1688), C5H5O(25); +- equation: C5H5O2(1688) <=> C5H5O2(29887) # Reaction 1649 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.172, 1.88, -0.2098, -0.05895] + - [-0.03307, 0.3735, -0.02702, 0.01889] + - [-0.3548, 0.2399, -0.01147, 9.847e-03] + - [-0.2036, 0.1101, -7.07e-04, 4.147e-03] + - [-0.08016, 0.02477, -1.642e-03, 1.431e-03] + - [-0.02051, -5.999e-03, -3.807e-03, 3.933e-04] + note: |- + Reaction index: Chemkin #1652; RMG #126411 + PDep reaction: PDepNetwork #3150 + Flux pairs: C5H5O2(1688), C5H5O2(29887); +- equation: C5H5O2(29887) <=> O(73) + C5H5O(25) # Reaction 1650 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.7, 1.888, -0.07192, -0.03429] + - [27.76, -0.05152, -0.02872, -9.661e-03] + - [-0.306, -0.05226, -0.02995, -0.01094] + - [-0.2325, -0.02062, -0.01081, -2.953e-03] + - [-0.1083, 4.965e-04, 1.618e-03, 1.892e-03] + - [-0.04726, 7.861e-03, 5.366e-03, 2.76e-03] + note: |- + Reaction index: Chemkin #1653; RMG #126507 + PDep reaction: PDepNetwork #3194 + Flux pairs: C5H5O2(29887), O(73); C5H5O2(29887), C5H5O(25); +- equation: C5H5O2(1688) <=> C5H5O2(29889) # Reaction 1651 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.927, 1.619, -0.06564, -0.03511] + - [2.02, 0.8184, -0.2012, 0.03988] + - [-0.3334, 0.4831, -2.023e-03, -0.03561] + - [-0.2573, 0.1252, 0.05035, -5.232e-03] + - [-0.08554, -5.275e-03, 9.949e-03, 7.793e-03] + - [-0.01428, -0.01564, -0.0104, 1.705e-03] + note: |- + Reaction index: Chemkin #1654; RMG #126413 + PDep reaction: PDepNetwork #3150 + Flux pairs: C5H5O2(1688), C5H5O2(29889); +- equation: C5H5O2(29887) <=> C5H5O2(29889) # Reaction 1652 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.445, 0.5088, -0.308, -0.04223] + - [6.125, 1.023, -0.1483, -2.312e-03] + - [-0.375, 0.3839, -5.959e-03, -0.01219] + - [-0.1469, 0.08014, 0.02186, 1.927e-03] + - [-0.05447, -1.267e-03, 8.61e-04, 4.433e-03] + - [-0.04291, -2.315e-03, -8.155e-03, 8.326e-04] + note: |- + Reaction index: Chemkin #1655; RMG #126513 + PDep reaction: PDepNetwork #3194 + Flux pairs: C5H5O2(29887), C5H5O2(29889); +- equation: C5H5O2(1688) <=> O(73) + C5H5O(46) # Reaction 1653 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.03, 1.987, -8.676e-03, -4.794e-03] + - [33.05, -2.212e-04, -1.264e-04, -4.234e-05] + - [-0.6118, 7.066e-03, 4.88e-03, 2.698e-03] + - [-0.4608, -1.662e-03, -1.127e-03, -6.009e-04] + - [-0.223, -3.767e-04, -2.506e-04, -1.284e-04] + - [-0.041, 1.848e-03, 1.259e-03, 6.778e-04] + note: |- + Reaction index: Chemkin #1656; RMG #126558 + PDep reaction: PDepNetwork #3150 + Flux pairs: C5H5O2(1688), O(73); C5H5O2(1688), C5H5O(46); +- equation: C5H5O2(29887) <=> O(73) + C5H5O(46) # Reaction 1654 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-44.41, 1.956, -0.02883, -0.01468] + - [41.05, -0.05085, -0.03275, -0.01576] + - [-0.4558, -0.02686, -0.0167, -7.411e-03] + - [-0.539, -0.01945, -0.01218, -5.504e-03] + - [-0.3606, -3.996e-03, -2.138e-03, -5.878e-04] + - [-0.1524, 5.702e-03, 4.044e-03, 2.315e-03] + note: |- + Reaction index: Chemkin #1657; RMG #126586 + PDep reaction: PDepNetwork #3194 + Flux pairs: C5H5O2(29887), O(73); C5H5O2(29887), C5H5O(46); +- equation: C5H5O2(29889) <=> O(73) + C5H5O(46) # Reaction 1655 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-40.62, 1.988, -8.185e-03, -4.516e-03] + - [37.75, -2.948e-04, -1.644e-04, -4.953e-05] + - [-0.464, 6.45e-03, 4.462e-03, 2.476e-03] + - [-0.03365, -1.669e-03, -1.137e-03, -6.129e-04] + - [-0.05496, -3.21e-04, -2.208e-04, -1.211e-04] + - [-0.06057, 1.818e-03, 1.234e-03, 6.599e-04] + note: |- + Reaction index: Chemkin #1658; RMG #126615 + PDep reaction: PDepNetwork #3195 + Flux pairs: C5H5O2(29889), O(73); C5H5O2(29889), C5H5O(46); +- equation: C5H5O2(29889) <=> O(73) + C5H5O(25) # Reaction 1656 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.36, 1.916, -0.05534, -0.02789] + - [30.46, 0.01641, 0.01146, 6.345e-03] + - [-0.3514, -9.454e-03, -5.229e-03, -1.655e-03] + - [-0.2328, -7.833e-03, -4.513e-03, -1.639e-03] + - [-0.1202, 1.85e-03, 1.43e-03, 9.126e-04] + - [-0.06154, 5.248e-03, 3.445e-03, 1.709e-03] + note: |- + Reaction index: Chemkin #1659; RMG #126673 + PDep reaction: PDepNetwork #3195 + Flux pairs: C5H5O2(29889), O(73); C5H5O2(29889), C5H5O(25); +- equation: C5H5O2(1688) <=> C5H5O2(29976) # Reaction 1657 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.35, 1.658, -0.1986, -0.05584] + - [3.353, 1.156, -0.1371, 0.03627] + - [-0.07192, 0.4061, 0.02017, -0.04339] + - [-0.2688, 0.05369, 0.05465, 1.675e-03] + - [-0.1447, -0.01994, 0.01107, 0.01013] + - [-0.04264, -9.619e-03, -6.869e-03, 7.231e-04] + note: |- + Reaction index: Chemkin #1660; RMG #126585 + PDep reaction: PDepNetwork #3150 + Flux pairs: C5H5O2(1688), C5H5O2(29976); +- equation: C5H5O2(29887) <=> C5H5O2(29976) # Reaction 1658 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.195, 0.6581, -0.4341, -0.07446] + - [7.415, 1.369, -0.09002, 7.136e-03] + - [-0.1154, 0.3226, -6.497e-03, -0.02048] + - [-0.1554, 0.02074, 0.02181, 3.365e-03] + - [-0.1126, -0.01566, 4.043e-03, 7.199e-03] + - [-0.07207, 3.569e-04, -3.675e-03, 1.543e-03] + note: |- + Reaction index: Chemkin #1661; RMG #126613 + PDep reaction: PDepNetwork #3194 + Flux pairs: C5H5O2(29887), C5H5O2(29976); +- equation: C5H5O2(29976) <=> C5H5O2(29889) # Reaction 1659 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.778, 0.5979, -0.1258, -5.147e-03] + - [6.296, 0.9457, -0.1676, -0.02002] + - [-0.2538, 0.4871, -0.04368, -0.02249] + - [-0.1547, 0.1802, 7.934e-03, -9.641e-03] + - [-0.07422, 0.06433, 7.871e-03, -4.81e-04] + - [-0.04458, 0.0333, 2.029e-03, 4.66e-04] + note: |- + Reaction index: Chemkin #1662; RMG #127018 + PDep reaction: PDepNetwork #3198 + Flux pairs: C5H5O2(29976), C5H5O2(29889); +- equation: C5H5O2(29976) <=> O(73) + C5H5O(46) # Reaction 1660 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-41.03, 1.96, -0.02732, -0.0148] + - [37.23, -0.01495, -9.811e-03, -4.886e-03] + - [-0.5045, -9.737e-04, -3.699e-04, 1.109e-04] + - [-0.1735, -2.57e-03, -1.668e-03, -8.125e-04] + - [-0.2047, 5.274e-03, 3.562e-03, 1.883e-03] + - [-0.1221, 6.855e-03, 4.571e-03, 2.356e-03] + note: |- + Reaction index: Chemkin #1663; RMG #127021 + PDep reaction: PDepNetwork #3198 + Flux pairs: C5H5O2(29976), O(73); C5H5O2(29976), C5H5O(46); +- equation: C5H5O2(29976) <=> O(73) + C5H5O(25) # Reaction 1661 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.77, 1.842, -0.1041, -0.05254] + - [30.01, -3.262e-03, 3.724e-06, 2.08e-03] + - [-0.2309, -0.03141, -0.01869, -7.423e-03] + - [-0.3322, -0.01029, -5.761e-03, -1.915e-03] + - [-0.2283, 9.754e-03, 6.571e-03, 3.416e-03] + - [-0.1064, 0.01292, 8.213e-03, 3.815e-03] + note: |- + Reaction index: Chemkin #1664; RMG #127022 + PDep reaction: PDepNetwork #3198 + Flux pairs: C5H5O2(29976), O(73); C5H5O2(29976), C5H5O(25); +- equation: C5H5O2(29889) <=> CO(67) + C4H5O(30000) # Reaction 1662 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.04364, -0.8687, -0.2499, 2.277e-03] + - [8.984, 1.389, -0.1888, -0.04769] + - [-0.3623, 0.4207, 0.02389, -0.02835] + - [-0.1184, 0.06105, 0.03253, -4.435e-04] + - [0.0149, 0.01861, 8.853e-03, 1.715e-03] + - [0.01353, 0.02449, 3.977e-03, -1.36e-03] + note: |- + Reaction index: Chemkin #1665; RMG #126786 + PDep reaction: PDepNetwork #3195 + Flux pairs: C5H5O2(29889), CO(67); C5H5O2(29889), C4H5O(30000); +- equation: C5H5O2(1688) <=> CO(67) + C4H5O(30000) # Reaction 1663 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.979, 0.01319, -0.2468, -0.0328] + - [4.431, 1.304, -0.09709, -0.01233] + - [-0.07853, 0.2621, 0.08007, -0.03407] + - [-0.2473, -0.03871, 0.05087, 0.01406] + - [-0.07647, -0.03663, 1.512e-05, 8.239e-03] + - [4.848e-03, -3.021e-04, -8.035e-03, -1.689e-03] + note: |- + Reaction index: Chemkin #1666; RMG #126947 + PDep reaction: PDepNetwork #3150 + Flux pairs: C5H5O2(1688), CO(67); C5H5O2(1688), C4H5O(30000); +- equation: C5H5O2(29887) <=> CO(67) + C4H5O(30000) # Reaction 1664 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.676, -0.8362, -0.4761, -0.06609] + - [8.439, 1.541, -0.06594, -0.02372] + - [-0.1192, 0.1976, 0.03461, -0.01998] + - [-0.1222, -0.07352, 0.02272, 9.164e-03] + - [-0.03772, -0.04316, -9.303e-04, 6.334e-03] + - [-0.02401, 2.52e-03, -2.517e-03, 2.092e-04] + note: |- + Reaction index: Chemkin #1667; RMG #126972 + PDep reaction: PDepNetwork #3194 + Flux pairs: C5H5O2(29887), CO(67); C5H5O2(29887), C4H5O(30000); +- equation: C5H5O2(29976) <=> CO(67) + C4H5O(30000) # Reaction 1665 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.14, 0.4569, -0.1176, 4.287e-03] + - [6.395, 0.6395, -0.124, -0.01594] + - [-0.3863, 0.2616, -8.461e-03, -0.02112] + - [-0.1392, 0.07693, 0.01896, -8.334e-03] + - [-0.06368, 0.03237, 0.01066, -1.323e-03] + - [-0.03889, 0.02183, 5.477e-03, -7.585e-04] + note: |- + Reaction index: Chemkin #1668; RMG #127016 + PDep reaction: PDepNetwork #3198 + Flux pairs: C5H5O2(29976), CO(67); C5H5O2(29976), C4H5O(30000); +- equation: CH2CO(61) + C2H4(30) => H_rad(19) + C4H5O(15097) # Reaction 1666 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.07, -6.248e-06, -4.359e-06, -2.461e-06] + - [21.81, 4.072e-06, 2.841e-06, 1.604e-06] + - [0.5644, -8.981e-08, -6.266e-08, -3.537e-08] + - [0.1499, 2.34e-08, 1.633e-08, 9.217e-09] + - [0.04148, 1.176e-08, 8.205e-09, 4.632e-09] + - [0.01219, 1.845e-09, 1.287e-09, 7.268e-10] + note: |- + Reaction index: Chemkin #1669; RMG #56591 + Library reaction: restart_edge + Flux pairs: CH2CO(61), C4H5O(15097); C2H4(30), H_rad(19); +- equation: CH2CO(61) + C3H6(33) => CH3(29) + C4H5O(15097) # Reaction 1667 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.44, -7.096e-06, -4.951e-06, -2.795e-06] + - [20.94, 4.668e-06, 3.257e-06, 1.839e-06] + - [0.5617, -1.13e-07, -7.883e-08, -4.45e-08] + - [0.1597, 2.294e-08, 1.601e-08, 9.036e-09] + - [0.0425, 1.389e-08, 9.69e-09, 5.471e-09] + - [0.01164, 2.275e-09, 1.587e-09, 8.961e-10] + note: |- + Reaction index: Chemkin #1670; RMG #58482 + Library reaction: restart_edge + Flux pairs: C3H6(33), C4H5O(15097); CH2CO(61), CH3(29); +- equation: CH2CO(61) + C6H8(157) <=> C4H5-N(68) + C4H5O(15097) # Reaction 1668 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.76, -7.732e-06, -5.395e-06, -3.046e-06] + - [24.64, 5.198e-06, 3.627e-06, 2.047e-06] + - [0.5088, -1.361e-07, -9.497e-08, -5.361e-08] + - [0.136, 1.749e-08, 1.22e-08, 6.888e-09] + - [0.04041, 1.537e-08, 1.072e-08, 6.054e-09] + - [0.01366, 3.417e-09, 2.384e-09, 1.346e-09] + note: |- + Reaction index: Chemkin #1671; RMG #96862 + PDep reaction: PDepNetwork #1499 + Flux pairs: C6H8(157), C4H5O(15097); CH2CO(61), C4H5-N(68); +- equation: C5H5O2(1688) <=> CO(67) + C4H5O(15097) # Reaction 1669 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.5, 1.809, -0.1177, -0.05173] + - [18.82, 0.074, 0.04312, 0.01615] + - [-0.3068, 5.235e-04, 2.435e-03, 3.063e-03] + - [-0.2966, -0.0119, -5.666e-03, -8.183e-04] + - [-0.09667, 1.528e-04, 1.975e-04, 1.898e-04] + - [-0.02658, 6.054e-03, 3.412e-03, 1.153e-03] + note: |- + Reaction index: Chemkin #1672; RMG #126559 + PDep reaction: PDepNetwork #3150 + Flux pairs: C5H5O2(1688), CO(67); C5H5O2(1688), C4H5O(15097); +- equation: C5H5O2(29887) <=> CO(67) + C4H5O(15097) # Reaction 1670 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.92, 1.627, -0.2284, -0.09922] + - [23.09, 6.787e-03, 0.01146, 0.01075] + - [-0.2362, -0.08195, -0.0401, -8.31e-03] + - [-0.1454, -0.05419, -0.02619, -5.157e-03] + - [-0.06666, -0.01098, -3.425e-03, 1.168e-03] + - [-0.07076, 8.995e-03, 6.614e-03, 3.522e-03] + note: |- + Reaction index: Chemkin #1673; RMG #126587 + PDep reaction: PDepNetwork #3194 + Flux pairs: C5H5O2(29887), CO(67); C5H5O2(29887), C4H5O(15097); +- equation: C5H5O2(29889) <=> CO(67) + C4H5O(15097) # Reaction 1671 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.69, 1.822, -0.11, -0.04854] + - [24.3, 0.0684, 0.0407, 0.01617] + - [-0.03729, -0.01192, -5.285e-03, -3.216e-04] + - [0.03034, -0.01876, -0.01029, -3.235e-03] + - [-0.01465, -8.347e-04, -3.843e-04, -4.666e-05] + - [-0.06092, 7.586e-03, 4.598e-03, 1.91e-03] + note: |- + Reaction index: Chemkin #1674; RMG #126626 + PDep reaction: PDepNetwork #3195 + Flux pairs: C5H5O2(29889), CO(67); C5H5O2(29889), C4H5O(15097); +- equation: C5H5O2(29976) <=> CO(67) + C4H5O(15097) # Reaction 1672 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.21, 1.693, -0.1925, -0.08745] + - [23.91, 0.07454, 0.04626, 0.02028] + - [0.1086, -0.0361, -0.01908, -5.231e-03] + - [-0.05411, -0.01877, -0.01022, -3.146e-03] + - [-0.113, 0.01232, 7.429e-03, 3.054e-03] + - [-0.1012, 0.01785, 0.01051, 4.099e-03] + note: |- + Reaction index: Chemkin #1675; RMG #127045 + PDep reaction: PDepNetwork #3198 + Flux pairs: C5H5O2(29976), CO(67); C5H5O2(29976), C4H5O(15097); +- equation: C4H5O(30000) <=> C4H5O(15097) # Reaction 1673 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.212, 0.7316, -0.1597, 5.447e-03] + - [3.27, 0.8963, -0.1061, -0.0304] + - [-0.2025, 0.3088, 0.02256, -0.0162] + - [-0.1106, 0.09005, 0.02084, 3.446e-03] + - [-0.07517, 0.04799, 4.577e-03, 3.992e-03] + - [-0.05448, 0.03225, 2.593e-03, 5.499e-04] + note: |- + Reaction index: Chemkin #1676; RMG #127256 + PDep reaction: PDepNetwork #3202 + Flux pairs: C4H5O(30000), C4H5O(15097); +- equation: C4H5O(30000) <=> CH2CO(61) + C2H3(92) # Reaction 1674 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.176, 0.1847, -0.3068, -0.035] + - [12.26, 0.8353, -0.01265, 7.279e-03] + - [3.909e-04, 0.2361, 2.483e-03, -0.01725] + - [-0.1571, 0.04681, 0.02971, -9.664e-03] + - [-0.1375, 8.512e-04, 0.02343, 3.702e-03] + - [-0.0744, -2.201e-03, 6.749e-03, 5.597e-03] + note: |- + Reaction index: Chemkin #1677; RMG #127277 + PDep reaction: PDepNetwork #3202 + Flux pairs: C4H5O(30000), CH2CO(61); C4H5O(30000), C2H3(92); +- equation: C4H5O(15097) <=> CH2CO(61) + C2H3(92) # Reaction 1675 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.804, 0.3542, -0.1072, 0.01297] + - [16.58, 0.5393, -0.1356, 1.393e-04] + - [-0.249, 0.2678, -0.03248, -0.01875] + - [-0.1183, 0.07646, 0.01689, -0.01484] + - [-0.03338, -4.494e-04, 0.01878, -3.468e-03] + - [-6.903e-03, -0.01043, 6.442e-03, 2.497e-03] + note: |- + Reaction index: Chemkin #1678; RMG #127787 + PDep reaction: PDepNetwork #3204 + Flux pairs: C4H5O(15097), CH2CO(61); C4H5O(15097), C2H3(92); +- equation: CO(67) + C4H5O(15097) <=> O(73) + C5H5O(46) # Reaction 1676 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.58, -8.545e-03, -5.911e-03, -3.282e-03] + - [37.89, 2.643e-03, 1.831e-03, 1.019e-03] + - [-0.09288, 6.892e-03, 4.754e-03, 2.623e-03] + - [7.899e-03, -1.746e-03, -1.196e-03, -6.511e-04] + - [-0.01016, -1.102e-03, -7.556e-04, -4.12e-04] + - [-1.823e-03, 1.027e-03, 7.003e-04, 3.775e-04] + note: |- + Reaction index: Chemkin #1679; RMG #127863 + PDep reaction: PDepNetwork #3246 + Flux pairs: C4H5O(15097), C5H5O(46); CO(67), O(73); +- equation: CO(67) + C4H5O(15097) <=> O(73) + C5H5O(25) # Reaction 1677 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-35.62, -0.05993, -0.03999, -0.02067] + - [31.56, 0.04347, 0.02859, 0.01432] + - [0.2833, 1.325e-03, 1.228e-03, 9.945e-04] + - [-0.2106, -3.706e-03, -2.312e-03, -1.022e-03] + - [-0.1579, 2.148e-03, 1.4e-03, 6.89e-04] + - [-0.04759, 3.412e-03, 2.245e-03, 1.124e-03] + note: |- + Reaction index: Chemkin #1680; RMG #127864 + PDep reaction: PDepNetwork #3246 + Flux pairs: C4H5O(15097), C5H5O(25); CO(67), O(73); +- equation: CO(67) + C4H5O(15097) <=> CO(67) + C4H5O(30000) # Reaction 1678 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.01, -0.1778, -0.1117, -0.05104] + - [24.2, 0.08088, 0.04734, 0.01807] + - [0.1633, -0.01469, -7.86e-03, -2.279e-03] + - [-0.03398, -0.01871, -0.01082, -3.974e-03] + - [-0.05022, 7.073e-04, 4.843e-04, 2.793e-04] + - [-0.03638, 8.369e-03, 5.265e-03, 2.399e-03] + note: |- + Reaction index: Chemkin #1681; RMG #127865 + PDep reaction: PDepNetwork #3246 + Flux pairs: C4H5O(15097), C4H5O(30000); CO(67), CO(67); +- equation: CH2CO(61) + CH3CHO(119) <=> CH2CHO(115) + CH2CHO(115) # Reaction 1679 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.28, -4.722e-04, -3.294e-04, -1.859e-04] + - [26.7, -1.222e-04, -8.522e-05, -4.805e-05] + - [0.2777, -1.036e-04, -7.225e-05, -4.074e-05] + - [0.06439, -1.888e-05, -1.316e-05, -7.42e-06] + - [-1.581e-06, 1.097e-05, 7.649e-06, 4.313e-06] + - [-0.01284, 1.941e-05, 1.354e-05, 7.631e-06] + note: |- + Reaction index: Chemkin #1682; RMG #128018 + PDep reaction: PDepNetwork #1303 + Flux pairs: CH3CHO(119), CH2CHO(115); CH2CO(61), CH2CHO(115); +- equation: O2(16) + C5H5O2(29889) <=> CO(67) + C4H5O3(30016) # Reaction 1680 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.02, -0.1827, -0.1131, -0.04987] + - [19.41, 0.101, 0.05836, 0.02155] + - [0.04625, 0.02109, 0.0149, 8.247e-03] + - [0.01265, 0.03567, 0.02091, 8.084e-03] + - [-0.01706, 5.946e-03, 4.273e-03, 2.446e-03] + - [-0.02753, -0.01018, -5.494e-03, -1.578e-03] + note: |- + Reaction index: Chemkin #1683; RMG #126900 + PDep reaction: PDepNetwork #3197 + Flux pairs: C5H5O2(29889), C4H5O3(30016); O2(16), CO(67); +- equation: O2(16) + C4H5O(15097) <=> C4H5O3(30016) # Reaction 1681 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.16, 0.956, -0.1448, 6.396e-05] + - [-1.186, 0.859, 0.02411, -0.0308] + - [-0.4642, 0.1794, 0.07241, 3.498e-03] + - [-0.1886, 0.0258, 0.02665, 9.354e-03] + - [-0.0664, -0.01436, 8.025e-03, 4.771e-03] + - [-6.438e-03, -0.02477, -8.01e-04, 2.463e-03] + note: |- + Reaction index: Chemkin #1684; RMG #127839 + PDep reaction: PDepNetwork #3207 + Flux pairs: O2(16), C4H5O3(30016); C4H5O(15097), C4H5O3(30016); +- equation: 2BF_radical_3(8) => C2H5(35) + C6H6O(1513) # Reaction 1682 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.28, 0.5453, -0.1295, 0.01224] + - [20.58, 0.7684, -0.1166, -0.01917] + - [-0.5054, 0.316, 0.0234, -0.03138] + - [-0.1848, 0.05609, 0.05466, -0.01065] + - [-0.06855, -5.334e-03, 0.02525, 5.896e-03] + - [-0.03922, 7.273e-03, 5.301e-04, 6.083e-03] + note: |- + Reaction index: Chemkin #1685; RMG #7639 + Library reaction: restart_edge + Flux pairs: 2BF_radical_3(8), C2H5(35); 2BF_radical_3(8), C6H6O(1513); +- equation: 2BF_radical_0(2) => C2H5(35) + C6H6O(1513) # Reaction 1683 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.37, -0.413, -0.4067, 0.03046] + - [16.64, 1.213, -0.01878, -0.05703] + - [-0.518, 0.6028, 0.08534, -0.05084] + - [-0.4424, 0.1761, 0.08249, -0.01024] + - [-0.1761, -1.942e-03, 0.0368, 0.01451] + - [-0.0296, -0.01771, 5.226e-03, 0.01072] + note: |- + Reaction index: Chemkin #1686; RMG #7902 + Library reaction: restart_edge + Flux pairs: 2BF_radical_0(2), C2H5(35); 2BF_radical_0(2), C6H6O(1513); +- equation: 2BF_radical_1(4) => C2H5(35) + C6H6O(1513) # Reaction 1684 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.42, 0.04841, -0.3767, -0.05922] + - [18.09, 0.9864, 0.02649, -6.783e-05] + - [0.1258, 0.3865, 0.01573, -0.01762] + - [-0.1441, 0.1974, 0.0585, -0.01288] + - [-0.2116, 0.05419, 0.05253, 9.43e-04] + - [-0.1265, -0.02329, 0.01951, 6.618e-03] + note: |- + Reaction index: Chemkin #1687; RMG #8033 + Library reaction: restart_edge + Flux pairs: 2BF_radical_1(4), C2H5(35); 2BF_radical_1(4), C6H6O(1513); +- equation: 2BF_radical_2(6) => C2H5(35) + C6H6O(1513) # Reaction 1685 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.561, 0.3461, -0.1825, -0.01175] + - [16.07, 0.6362, -0.1031, -0.01363] + - [-0.4586, 0.3966, -0.01769, -0.02416] + - [-0.2847, 0.2045, 0.03005, -0.01509] + - [-0.152, 0.05486, 0.03428, -9.122e-03] + - [-0.05366, -0.01344, 0.02152, -2.069e-03] + note: |- + Reaction index: Chemkin #1688; RMG #8164 + Library reaction: restart_edge + Flux pairs: 2BF_radical_2(6), C2H5(35); 2BF_radical_2(6), C6H6O(1513); +- equation: C8H11O(12) => C2H5(35) + C6H6O(1513) # Reaction 1686 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.588, -0.2109, -0.4674, -0.0694] + - [11.39, 1.057, 0.02492, 0.01352] + - [0.172, 0.5163, 0.05284, -0.04355] + - [-0.1618, 0.2013, 0.08335, -0.01876] + - [-0.2216, 0.01455, 0.0488, 0.01261] + - [-0.1153, -0.02837, 7.905e-03, 0.01367] + note: |- + Reaction index: Chemkin #1689; RMG #8429 + Library reaction: restart_edge + Flux pairs: C8H11O(12), C2H5(35); C8H11O(12), C6H6O(1513); +- equation: C8H11O(14) => C2H5(35) + C6H6O(1513) # Reaction 1687 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.162, -0.8919, -0.3253, 0.02698] + - [11.14, 1.463, -0.1074, -0.04364] + - [-0.08762, 0.6547, 0.05336, -0.05078] + - [-0.2373, 0.2433, 0.05213, -0.01389] + - [-0.223, 0.04632, 0.03165, -1.912e-03] + - [-0.1076, -0.01221, 0.02304, 1.599e-03] + note: |- + Reaction index: Chemkin #1690; RMG #8556 + Library reaction: restart_edge + Flux pairs: C8H11O(14), C2H5(35); C8H11O(14), C6H6O(1513); +- equation: C6H7O(36) => H_rad(19) + C6H6O(1513) # Reaction 1688 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.85, 1.114, -0.2619, -0.0195] + - [19.65, 0.228, 4.351e-03, -8.176e-03] + - [-0.1823, 0.1929, 0.02967, -0.02012] + - [-0.1473, 0.1123, 0.03937, -9.305e-03] + - [-0.07393, 0.03601, 0.02291, 3.498e-03] + - [-0.02155, -7.858e-03, 5.268e-03, 7.053e-03] + note: |- + Reaction index: Chemkin #1691; RMG #9484 + Library reaction: restart_edge + Flux pairs: C6H7O(36), H_rad(19); C6H7O(36), C6H6O(1513); +- equation: C6H7O(37) => H_rad(19) + C6H6O(1513) # Reaction 1689 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.14, 1.079, -0.2544, -0.01885] + - [20.77, 0.2481, -0.01082, -6.889e-03] + - [-0.04319, 0.2051, 0.02805, -0.02399] + - [-0.09475, 0.1168, 0.04261, -0.01165] + - [-0.108, 0.03852, 0.02511, 3.491e-03] + - [-0.06864, -6.887e-03, 6.236e-03, 7.788e-03] + note: |- + Reaction index: Chemkin #1692; RMG #9627 + Library reaction: restart_edge + Flux pairs: C6H7O(37), H_rad(19); C6H7O(37), C6H6O(1513); +- equation: C6H7O(39) => H_rad(19) + C6H6O(1513) # Reaction 1690 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.5, 0.5798, -0.2273, 0.04535] + - [25.28, 0.5742, -0.03917, -0.05633] + - [-0.1949, 0.2519, 0.014, -0.02622] + - [-0.04762, 0.04377, 0.02008, -6.207e-03] + - [3.03e-03, -4.835e-03, 7.892e-03, 1.659e-04] + - [-1.563e-03, -1.705e-03, 7.455e-04, 1.088e-03] + note: |- + Reaction index: Chemkin #1693; RMG #9765 + Library reaction: restart_edge + Flux pairs: C6H7O(39), H_rad(19); C6H7O(39), C6H6O(1513); +- equation: C6H6O(1513) + PB8(20) <=> C6H7O(39) + 2BF(1) # Reaction 1691 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.098} + note: |- + Reaction index: Chemkin #1694; RMG #9965 + Library reaction: restart_edge + Flux pairs: PB8(20), 2BF(1); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C6H6O(1513) + PB9(21) <=> C6H7O(39) + 2BF(1) # Reaction 1692 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1695; RMG #9970 + Library reaction: restart_edge + Flux pairs: PB9(21), 2BF(1); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C6H6O(1513) + PB10(22) <=> C6H7O(39) + 2BF(1) # Reaction 1693 + rate-constant: {A: 1350.0, b: 2.7, Ea: 0.0} + note: |- + Reaction index: Chemkin #1696; RMG #9975 + Library reaction: restart_edge + Flux pairs: PB10(22), 2BF(1); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing + Multiplied by reaction path degeneracy 2.0 +- equation: C3H6(33) + C5H5O(25) => C2H5(35) + C6H6O(1513) # Reaction 1694 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.17, -1.735, -0.3089, -0.04864] + - [16.63, 0.9689, 0.02016, 0.01026] + - [0.3576, 0.3551, 0.01139, -0.03336] + - [0.03316, 0.165, 0.06284, -0.01295] + - [-0.06535, 0.02497, 0.04822, 6.398e-03] + - [-0.05986, -0.03623, 0.01285, 8.625e-03] + note: |- + Reaction index: Chemkin #1697; RMG #11632 + Library reaction: restart_edge + Flux pairs: C5H5O(25), C6H6O(1513); C3H6(33), C2H5(35); +- equation: C8H11O(56) => C2H5(35) + C6H6O(1513) # Reaction 1695 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.778, 0.4464, -0.124, 0.01639] + - [15.46, 0.637, -0.1135, -0.02279] + - [-0.4527, 0.3878, -0.02717, -0.03253] + - [-0.2267, 0.1853, 0.01832, -0.02292] + - [-0.09383, 0.05155, 0.03407, -0.01014] + - [-0.02707, -7.784e-03, 0.0269, 5.167e-04] + note: |- + Reaction index: Chemkin #1698; RMG #12777 + Library reaction: restart_edge + Flux pairs: C8H11O(56), C2H5(35); C8H11O(56), C6H6O(1513); +- equation: C8H11O(10) => C2H5(35) + C6H6O(1513) # Reaction 1696 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.963, 0.03501, -0.3389, -0.03168] + - [11.11, 0.8947, -0.05727, -3.087e-03] + - [-0.1767, 0.5679, 0.07146, -0.04615] + - [-0.1554, 0.1939, 0.086, -0.01637] + - [-0.1051, -0.01069, 0.03882, 0.01219] + - [-0.07172, -0.03673, 2.765e-03, 0.01238] + note: |- + Reaction index: Chemkin #1699; RMG #12877 + Library reaction: restart_edge + Flux pairs: C8H11O(10), C2H5(35); C8H11O(10), C6H6O(1513); +- equation: C8H11O(55) => C2H5(35) + C6H6O(1513) # Reaction 1697 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.184, 0.4241, -0.1298, 0.01362] + - [16.71, 0.6194, -0.116, -0.02216] + - [-0.2953, 0.3881, -0.02786, -0.03021] + - [-0.2579, 0.1921, 0.01795, -0.02171] + - [-0.1708, 0.05694, 0.03339, -0.01047] + - [-0.06578, -5.335e-03, 0.02639, -4.752e-04] + note: |- + Reaction index: Chemkin #1700; RMG #13065 + Library reaction: restart_edge + Flux pairs: C8H11O(55), C2H5(35); C8H11O(55), C6H6O(1513); +- equation: C6H6O(65) => C6H6O(1513) # Reaction 1698 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.499, -0.2537, -0.1943, -0.03901] + - [13.63, 0.4631, 0.08918, 0.03216] + - [-0.2145, 0.1398, -0.01927, 0.01993] + - [-0.1128, 0.08391, -0.02411, 3.627e-03] + - [-0.07373, 0.0393, -0.01469, -7.966e-04] + - [-0.05104, 9.027e-03, -7.08e-03, -2.731e-03] + note: |- + Reaction index: Chemkin #1701; RMG #15146 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); +- equation: C6H6O(66) => C6H6O(1513) # Reaction 1699 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.109, 1.985, -9.551e-03, -4.679e-03] + - [6.771, 0.0201, 0.01296, 6.229e-03] + - [-0.1345, -4.697e-03, -2.842e-03, -1.165e-03] + - [-0.05339, -1.354e-03, -9.837e-04, -5.893e-04] + - [-0.02283, 3.944e-04, 2.422e-04, 1.015e-04] + - [-8.65e-03, 2.718e-04, 1.911e-04, 1.089e-04] + note: |- + Reaction index: Chemkin #1702; RMG #15319 + Library reaction: restart_edge + Flux pairs: C6H6O(66), C6H6O(1513); +- equation: O2(16) + C6H6O(65) => O2(16) + C6H6O(1513) # Reaction 1700 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.232, -1.476e-05, -1.03e-05, -5.812e-06] + - [10.88, -6.481e-06, -4.522e-06, -2.553e-06] + - [0.07937, -7.073e-06, -4.935e-06, -2.786e-06] + - [0.01552, -2.434e-06, -1.698e-06, -9.588e-07] + - [-0.0112, -9.482e-07, -6.616e-07, -3.735e-07] + - [-5.585e-03, -3.895e-07, -2.717e-07, -1.534e-07] + note: |- + Reaction index: Chemkin #1703; RMG #16585 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); O2(16), O2(16); +- equation: C8H11O(76) => C2H5(35) + C6H6O(1513) # Reaction 1701 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.81, -0.5865, -0.4376, 0.02807] + - [24.32, 1.134, -0.03109, -0.04734] + - [-0.4272, 0.5888, 0.05601, -0.05423] + - [-0.2077, 0.1967, 0.07078, -0.01713] + - [-0.1271, 0.02177, 0.04127, 0.01059] + - [-0.09484, -4.604e-03, 0.01105, 0.01044] + note: |- + Reaction index: Chemkin #1704; RMG #17388 + Library reaction: restart_edge + Flux pairs: C8H11O(76), C2H5(35); C8H11O(76), C6H6O(1513); +- equation: C8H11O(77) => C2H5(35) + C6H6O(1513) # Reaction 1702 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.474, -0.7595, -0.613, -0.04508] + - [14.37, 1.393, 0.05188, -0.04268] + - [-0.4596, 0.6575, 0.1228, -0.04256] + - [-0.3288, 0.1448, 0.08426, -4.554e-03] + - [-0.1636, -0.02521, 0.032, 0.01739] + - [-0.0783, -0.0145, 5.502e-03, 0.01106] + note: |- + Reaction index: Chemkin #1705; RMG #18079 + Library reaction: restart_edge + Flux pairs: C8H11O(77), C2H5(35); C8H11O(77), C6H6O(1513); +- equation: C2H4(30) + C6H6O(65) => C2H4(30) + C6H6O(1513) # Reaction 1703 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.58, -0.4167, -0.2133, -0.05906] + - [19.15, 0.283, 0.1209, 0.0119] + - [0.1312, 0.06558, 0.04177, 0.0169] + - [3.982e-03, 0.01482, 0.01219, 7.681e-03] + - [-0.01095, 3.643e-05, 1.756e-03, 2.43e-03] + - [-5.187e-03, -2.746e-03, -1.051e-03, 2.577e-04] + note: |- + Reaction index: Chemkin #1706; RMG #18592 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C2H4(30), C2H4(30); +- equation: C2H4(30) + C6H6O(65) => C2H4(30) + C6H6O(1513) # Reaction 1704 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.86, -8.49e-03, -5.883e-03, -3.277e-03] + - [20.58, 8.803e-03, 6.087e-03, 3.376e-03] + - [0.0872, -2.74e-04, -1.768e-04, -8.411e-05] + - [-0.05057, -3.859e-04, -2.677e-04, -1.494e-04] + - [-0.04096, 2.067e-05, 1.37e-05, 6.939e-06] + - [-0.01363, 1.878e-04, 1.297e-04, 7.185e-05] + note: |- + Reaction index: Chemkin #1707; RMG #18628 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C2H4(30), C2H4(30); +- equation: C2H4(30) + C6H6O(65) => C2H4(30) + C6H6O(1513) # Reaction 1705 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.68, -0.4655, -0.2184, -0.04665] + - [17.24, 0.3883, 0.1537, 8.24e-03] + - [0.2137, 0.07658, 0.053, 0.02308] + - [-8.147e-03, -6.541e-04, 7.477e-03, 9.398e-03] + - [-0.01139, -0.01219, -4.802e-03, 7.882e-04] + - [-2.823e-03, -7.62e-03, -4.628e-03, -1.614e-03] + note: |- + Reaction index: Chemkin #1708; RMG #18900 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C2H4(30), C2H4(30); +- equation: C2H4(30) + C6H6O(65) => C2H4(30) + C6H6O(1513) # Reaction 1706 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.754, -0.3826, -0.1997, -0.05863] + - [16.52, 0.264, 0.1199, 0.01826] + - [0.4801, 0.07129, 0.04304, 0.01664] + - [0.02478, 0.01449, 0.01192, 7.467e-03] + - [-0.02082, -6.194e-03, -1.03e-03, 2.051e-03] + - [-6.131e-03, -6.165e-03, -3.225e-03, -5.431e-04] + note: |- + Reaction index: Chemkin #1709; RMG #18955 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C2H4(30), C2H4(30); +- equation: C2H4(30) + C6H6O(65) => C2H4(30) + C6H6O(1513) # Reaction 1707 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.497, -0.5264, -0.239, -0.04541] + - [14.46, 0.3867, 0.1412, -2.088e-03] + - [0.3284, 0.09989, 0.06009, 0.02009] + - [-0.01737, 0.01654, 0.01694, 0.01165] + - [-0.04602, -4.957e-03, 5.762e-04, 3.548e-03] + - [-0.01888, -6.765e-03, -3.24e-03, -2.067e-04] + note: |- + Reaction index: Chemkin #1710; RMG #19016 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C2H4(30), C2H4(30); +- equation: C2H4(30) + C6H6O(65) => C2H4(30) + C6H6O(1513) # Reaction 1708 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.89, -0.1846, -0.1107, -0.04565] + - [20.29, 0.1736, 0.09854, 0.03498] + - [0.1698, 0.01032, 0.0107, 8.663e-03] + - [0.0206, -5.185e-03, -2.443e-03, -1.531e-04] + - [-0.01166, -2.65e-03, -1.805e-03, -9.104e-04] + - [-0.0105, -6.931e-04, -5.735e-04, -4.032e-04] + note: |- + Reaction index: Chemkin #1711; RMG #19105 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C2H4(30), C2H4(30); +- equation: C8H11O(103) => C2H5(35) + C6H6O(1513) # Reaction 1709 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.26, -0.5515, -0.4075, 0.03828] + - [21.64, 1.097, -0.0485, -0.05244] + - [-0.3334, 0.5977, 0.05364, -0.05338] + - [-0.2226, 0.2105, 0.07152, -0.01801] + - [-0.1883, 0.02712, 0.04182, 8.754e-03] + - [-0.1295, -3.913e-03, 0.01173, 9.974e-03] + note: |- + Reaction index: Chemkin #1712; RMG #22946 + Library reaction: restart_edge + Flux pairs: C8H11O(103), C2H5(35); C8H11O(103), C6H6O(1513); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1710 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.26, -0.5207, -0.2361, -0.04554] + - [19.44, 0.4002, 0.1428, -5.013e-03] + - [0.103, 0.07694, 0.05277, 0.02079] + - [7.324e-03, 4.3e-03, 0.01076, 0.01042] + - [-3.876e-03, -6.409e-03, -1.145e-03, 2.428e-03] + - [-1.232e-03, -4.477e-03, -2.432e-03, -3.729e-04] + note: |- + Reaction index: Chemkin #1713; RMG #25505 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1711 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.61, -2.509e-03, -1.747e-03, -9.828e-04] + - [20.86, 2.31e-03, 1.607e-03, 9.028e-04] + - [0.1678, -2.094e-05, -1.357e-05, -6.519e-06] + - [-0.0149, 3.593e-05, 2.5e-05, 1.403e-05] + - [-0.03024, 1.024e-05, 7.148e-06, 4.039e-06] + - [-0.01358, -6.745e-06, -4.695e-06, -2.639e-06] + note: |- + Reaction index: Chemkin #1714; RMG #25738 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1712 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.44, -0.517, -0.2405, -0.05] + - [17.28, 0.3592, 0.1311, -3.279e-03] + - [0.3843, 0.08526, 0.05301, 0.01851] + - [0.01216, 0.01905, 0.01678, 0.01055] + - [-0.01795, 1.011e-03, 3.393e-03, 4.019e-03] + - [-5.972e-03, -2.69e-03, -5.941e-04, 9.164e-04] + note: |- + Reaction index: Chemkin #1715; RMG #25775 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1713 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.12, -0.3906, -0.2046, -0.06032] + - [16.78, 0.2643, 0.1171, 0.01509] + - [0.4425, 0.05941, 0.0386, 0.0165] + - [0.03298, 0.01472, 0.01165, 7.185e-03] + - [-0.02038, 1.139e-03, 2.112e-03, 2.311e-03] + - [-0.01107, -2.16e-03, -7.522e-04, 3.091e-04] + note: |- + Reaction index: Chemkin #1716; RMG #25841 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1714 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.679, -0.5332, -0.2333, -0.03848] + - [14.29, 0.4368, 0.1579, -1.581e-03] + - [0.2599, 0.1055, 0.0655, 0.023] + - [-0.03535, 3.302e-03, 0.01218, 0.01209] + - [-0.03256, -0.01741, -5.904e-03, 1.924e-03] + - [-2.589e-03, -0.01207, -6.9e-03, -1.971e-03] + note: |- + Reaction index: Chemkin #1717; RMG #25917 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1715 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.63, -0.1275, -0.08049, -0.03705] + - [20.39, 0.1156, 0.07012, 0.02936] + - [0.1644, 6.19e-03, 6.021e-03, 4.866e-03] + - [0.01843, -1.294e-03, -4.845e-04, 1.771e-04] + - [-0.0132, 4.681e-04, 2.765e-04, 1.155e-04] + - [-0.01134, 9.344e-04, 4.383e-04, 5.015e-05] + note: |- + Reaction index: Chemkin #1718; RMG #25973 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1716 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.39, -0.5106, -0.2316, -0.04427] + - [18.91, 0.4045, 0.1493, -2.338e-04] + - [-3.955e-03, 0.08855, 0.0584, 0.02275] + - [-0.05582, 8.352e-03, 0.01358, 0.01183] + - [-0.03773, -6.677e-03, -9.013e-04, 2.869e-03] + - [-0.01738, -6.22e-03, -3.375e-03, -6.295e-04] + note: |- + Reaction index: Chemkin #1719; RMG #26035 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1717 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.93, -3.689e-03, -2.567e-03, -1.441e-03] + - [20.62, 3.428e-03, 2.383e-03, 1.335e-03] + - [0.1245, 7.053e-05, 5.125e-05, 3.117e-05] + - [-0.01702, 9.838e-05, 6.839e-05, 3.833e-05] + - [-0.02404, -5.169e-05, -3.593e-05, -2.013e-05] + - [-9.465e-03, -1.04e-04, -7.237e-05, -4.061e-05] + note: |- + Reaction index: Chemkin #1720; RMG #26076 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1718 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.96, -0.07032, -0.04691, -0.02421] + - [17.26, 0.04489, 0.02908, 0.0141] + - [0.5586, 2.905e-03, 2.269e-03, 1.512e-03] + - [0.1001, 1.406e-03, 9.725e-04, 5.425e-04] + - [0.01289, 8.47e-04, 5.804e-04, 3.163e-04] + - [-1.012e-03, 4.147e-04, 2.875e-04, 1.601e-04] + note: |- + Reaction index: Chemkin #1721; RMG #26199 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1719 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.35, -0.3921, -0.2058, -0.06102] + - [16.31, 0.2585, 0.1141, 0.01423] + - [0.4474, 0.05788, 0.03751, 0.01592] + - [0.04725, 0.01588, 0.01207, 7.103e-03] + - [-0.02254, 2.817e-03, 2.966e-03, 2.507e-03] + - [5.558e-03, -1.338e-03, -2.195e-04, 5.463e-04] + note: |- + Reaction index: Chemkin #1722; RMG #26265 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1720 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.756, -0.5294, -0.2304, -0.0371] + - [13.8, 0.4478, 0.1627, -3.791e-04] + - [0.2191, 0.1052, 0.06655, 0.02416] + - [-0.05131, 1.003e-04, 0.0106, 0.01192] + - [-0.03043, -0.02195, -8.267e-03, 1.312e-03] + - [2.602e-03, -0.0153, -8.467e-03, -2.434e-03] + note: |- + Reaction index: Chemkin #1723; RMG #26500 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: C3H6(33) + C6H6O(65) => C3H6(33) + C6H6O(1513) # Reaction 1721 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.91, -0.1035, -0.06643, -0.03172] + - [20.16, 0.09933, 0.06183, 0.02748] + - [0.1393, 9.571e-04, 2.238e-03, 2.711e-03] + - [0.02762, -2.807e-03, -1.725e-03, -7.003e-04] + - [-2.705e-03, -7.029e-04, -5.315e-04, -3.334e-04] + - [-6.484e-03, -3.778e-05, -5.062e-05, -5.441e-05] + note: |- + Reaction index: Chemkin #1724; RMG #26564 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); C3H6(33), C3H6(33); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1722 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.18, -0.02435, -0.01667, -9.056e-03] + - [22.94, 0.0238, 0.01617, 8.663e-03] + - [0.2275, -5.505e-04, -2.797e-04, -4.725e-05] + - [0.04507, -7.44e-04, -5.111e-04, -2.793e-04] + - [5.181e-03, -1.734e-04, -1.24e-04, -7.324e-05] + - [-8.552e-04, -2.068e-05, -1.543e-05, -9.811e-06] + note: |- + Reaction index: Chemkin #1725; RMG #31379 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1723 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.53, -8.58e-06, -5.987e-06, -3.38e-06] + - [22.31, 5.755e-06, 4.015e-06, 2.267e-06] + - [0.1733, -1.602e-07, -1.118e-07, -6.308e-08] + - [0.06528, 1.67e-08, 1.165e-08, 6.576e-09] + - [0.01534, 1.776e-08, 1.24e-08, 6.998e-09] + - [-3.606e-03, 3.536e-09, 2.467e-09, 1.393e-09] + note: |- + Reaction index: Chemkin #1726; RMG #31415 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1724 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.55, -2.964e-05, -2.068e-05, -1.168e-05] + - [24.24, 2.59e-05, 1.807e-05, 1.02e-05] + - [0.3377, -1.904e-06, -1.328e-06, -7.497e-07] + - [0.06841, -1.317e-07, -9.191e-08, -5.191e-08] + - [9.426e-03, 7.773e-09, 5.423e-09, 3.061e-09] + - [2.818e-03, 2.022e-09, 1.411e-09, 7.969e-10] + note: |- + Reaction index: Chemkin #1727; RMG #31447 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1725 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.6, -5.295e-04, -3.694e-04, -2.084e-04] + - [23.93, 1.283e-04, 8.948e-05, 5.047e-05] + - [0.1144, 8.928e-05, 6.227e-05, 3.513e-05] + - [-0.03684, 6.437e-05, 4.49e-05, 2.533e-05] + - [-0.04469, 3.66e-05, 2.553e-05, 1.44e-05] + - [-0.0249, 1.488e-05, 1.038e-05, 5.857e-06] + note: |- + Reaction index: Chemkin #1728; RMG #31481 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1726 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.49, -4.023e-03, -2.797e-03, -1.568e-03] + - [17.08, 4.584e-03, 3.184e-03, 1.781e-03] + - [0.2354, -6.035e-04, -4.156e-04, -2.286e-04] + - [0.0689, -1.19e-04, -8.364e-05, -4.79e-05] + - [0.01757, -2.038e-05, -1.428e-05, -8.128e-06] + - [4.3e-03, 6.135e-06, 4.259e-06, 2.38e-06] + note: |- + Reaction index: Chemkin #1729; RMG #33690 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1727 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.78, -8.598e-06, -5.999e-06, -3.387e-06] + - [18.78, 5.769e-06, 4.025e-06, 2.272e-06] + - [0.3812, -1.606e-07, -1.121e-07, -6.325e-08] + - [0.1245, 1.663e-08, 1.16e-08, 6.551e-09] + - [0.03616, 1.786e-08, 1.246e-08, 7.034e-09] + - [0.01161, 3.581e-09, 2.499e-09, 1.411e-09] + note: |- + Reaction index: Chemkin #1730; RMG #33765 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1728 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.33, -0.3842, -0.1975, -0.05543] + - [17.96, 0.3035, 0.1355, 0.0194] + - [0.3768, 0.05759, 0.04097, 0.01996] + - [9.757e-03, 9.176e-03, 8.594e-03, 6.559e-03] + - [-0.01705, -8.189e-03, -2.737e-03, 9.511e-04] + - [-5.654e-03, -5.294e-03, -3.113e-03, -1.031e-03] + note: |- + Reaction index: Chemkin #1731; RMG #33851 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1729 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.53, -8.427e-06, -5.88e-06, -3.319e-06] + - [17.86, 5.652e-06, 3.943e-06, 2.226e-06] + - [0.4092, -1.565e-07, -1.092e-07, -6.163e-08] + - [0.1253, 1.677e-08, 1.17e-08, 6.605e-09] + - [0.02453, 1.743e-08, 1.216e-08, 6.868e-09] + - [2.096e-03, 3.423e-09, 2.389e-09, 1.349e-09] + note: |- + Reaction index: Chemkin #1732; RMG #33903 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1730 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.845, -0.07361, -0.0406, -0.01421] + - [14.07, 0.1038, 0.05642, 0.01899] + - [0.3678, -0.02837, -0.01412, -3.599e-03] + - [0.1353, -5.677e-03, -3.766e-03, -1.834e-03] + - [0.03116, 2.919e-03, 1.411e-03, 2.98e-04] + - [6.222e-03, 1.396e-03, 8.733e-04, 3.839e-04] + note: |- + Reaction index: Chemkin #1733; RMG #34103 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1731 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.81, -0.3766, -0.1885, -0.04906] + - [16.45, 0.3403, 0.1519, 0.02287] + - [0.2047, 0.04616, 0.03595, 0.01942] + - [8.727e-03, -0.01335, -2.702e-03, 3.635e-03] + - [-4.765e-03, -0.01123, -6.196e-03, -1.699e-03] + - [3.455e-03, -3.456e-03, -2.68e-03, -1.533e-03] + note: |- + Reaction index: Chemkin #1734; RMG #34165 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1732 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.71, -0.05912, -0.03945, -0.02039] + - [23.23, 0.05337, 0.0349, 0.01727] + - [0.2492, -1.836e-03, -7.063e-04, 1.787e-04] + - [0.06499, -9.036e-04, -6.252e-04, -3.388e-04] + - [7.662e-03, -2.167e-05, -2.871e-05, -3.043e-05] + - [-2.347e-03, 8.784e-05, 5.863e-05, 3.001e-05] + note: |- + Reaction index: Chemkin #1735; RMG #34212 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH2O(97) + C6H6O(65) => CH2O(97) + C6H6O(1513) # Reaction 1733 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.41, -8.428e-06, -5.881e-06, -3.32e-06] + - [23.83, 5.651e-06, 3.943e-06, 2.226e-06] + - [0.3192, -1.566e-07, -1.093e-07, -6.167e-08] + - [0.1005, 1.686e-08, 1.176e-08, 6.64e-09] + - [0.02869, 1.758e-08, 1.227e-08, 6.925e-09] + - [0.01136, 3.55e-09, 2.477e-09, 1.398e-09] + note: |- + Reaction index: Chemkin #1736; RMG #34257 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), CH2O(97); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1734 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.27, -8.861e-04, -6.18e-04, -3.486e-04] + - [24.41, 1.041e-04, 7.261e-05, 4.091e-05] + - [0.2678, -1.414e-05, -9.852e-06, -5.55e-06] + - [0.05098, -4.035e-06, -2.813e-06, -1.586e-06] + - [5.377e-03, 8.549e-07, 5.959e-07, 3.358e-07] + - [-1.316e-03, 1.223e-06, 8.525e-07, 4.806e-07] + note: |- + Reaction index: Chemkin #1737; RMG #34878 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1735 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.67, -9.122e-06, -6.365e-06, -3.593e-06] + - [24.65, 6.138e-06, 4.283e-06, 2.418e-06] + - [0.29, -1.739e-07, -1.213e-07, -6.849e-08] + - [0.08097, 1.546e-08, 1.079e-08, 6.091e-09] + - [0.02241, 1.901e-08, 1.327e-08, 7.489e-09] + - [3.953e-03, 3.962e-09, 2.765e-09, 1.561e-09] + note: |- + Reaction index: Chemkin #1738; RMG #36255 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1736 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.71, -0.02896, -0.01981, -0.01075] + - [31.9, 0.02241, 0.01518, 8.078e-03] + - [0.1637, 1.891e-03, 1.371e-03, 8.277e-04] + - [0.01157, 1.124e-04, 9.201e-05, 6.678e-05] + - [-0.01472, 6.662e-05, 4.676e-05, 2.68e-05] + - [-0.0122, 1.266e-05, 9.043e-06, 5.343e-06] + note: |- + Reaction index: Chemkin #1739; RMG #36570 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1737 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.66, -8.27e-07, -5.771e-07, -3.258e-07] + - [25.72, -7.052e-07, -4.921e-07, -2.778e-07] + - [0.3788, -3.323e-07, -2.319e-07, -1.309e-07] + - [0.0756, -1.61e-07, -1.123e-07, -6.342e-08] + - [0.01118, -7.729e-08, -5.393e-08, -3.044e-08] + - [3.549e-03, -3.655e-08, -2.551e-08, -1.44e-08] + note: |- + Reaction index: Chemkin #1740; RMG #36814 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1738 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.22, -2.262e-04, -1.578e-04, -8.906e-05] + - [26.22, 8.876e-05, 6.192e-05, 3.494e-05] + - [0.2655, 2.381e-05, 1.661e-05, 9.374e-06] + - [0.02691, 1.222e-05, 8.525e-06, 4.811e-06] + - [-0.0144, 6.521e-06, 4.55e-06, 2.568e-06] + - [-9.353e-03, 2.693e-06, 1.879e-06, 1.061e-06] + note: |- + Reaction index: Chemkin #1741; RMG #36851 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1739 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.64, -2.459e-05, -1.716e-05, -9.686e-06] + - [18.5, -9.106e-06, -6.353e-06, -3.587e-06] + - [0.3291, -3.809e-06, -2.658e-06, -1.5e-06] + - [0.08407, -1.758e-06, -1.227e-06, -6.924e-07] + - [0.02027, -7.848e-07, -5.476e-07, -3.091e-07] + - [4.784e-03, -3.472e-07, -2.423e-07, -1.368e-07] + note: |- + Reaction index: Chemkin #1742; RMG #36881 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1740 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-19.65, -9.136e-06, -6.375e-06, -3.599e-06] + - [20.81, 6.152e-06, 4.293e-06, 2.423e-06] + - [0.3813, -1.743e-07, -1.216e-07, -6.866e-08] + - [0.1137, 1.531e-08, 1.068e-08, 6.03e-09] + - [0.03713, 1.913e-08, 1.335e-08, 7.538e-09] + - [0.0189, 4.092e-09, 2.855e-09, 1.612e-09] + note: |- + Reaction index: Chemkin #1743; RMG #36966 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1741 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.25, -8.946e-03, -6.153e-03, -3.378e-03] + - [17.33, 0.01103, 7.571e-03, 4.135e-03] + - [0.3724, -1.89e-03, -1.277e-03, -6.767e-04] + - [0.1031, -7.062e-04, -4.888e-04, -2.716e-04] + - [0.02432, 1.375e-04, 9.084e-05, 4.578e-05] + - [7.223e-03, 9.03e-05, 6.228e-05, 3.436e-05] + note: |- + Reaction index: Chemkin #1744; RMG #37029 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1742 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.4, -4.45e-06, -3.105e-06, -1.753e-06] + - [30.02, 3.017e-06, 2.105e-06, 1.188e-06] + - [0.2257, -8.857e-08, -6.18e-08, -3.489e-08] + - [0.07584, 4.759e-09, 3.321e-09, 1.875e-09] + - [0.02608, 9.323e-09, 6.505e-09, 3.672e-09] + - [8.99e-03, 2.165e-09, 1.511e-09, 8.53e-10] + note: |- + Reaction index: Chemkin #1745; RMG #37167 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1743 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.25, -8.945e-06, -6.242e-06, -3.524e-06] + - [19.83, 6.024e-06, 4.203e-06, 2.373e-06] + - [0.4045, -1.703e-07, -1.188e-07, -6.706e-08] + - [0.1135, 1.495e-08, 1.043e-08, 5.888e-09] + - [0.02458, 1.843e-08, 1.286e-08, 7.261e-09] + - [6.911e-03, 3.8e-09, 2.652e-09, 1.497e-09] + note: |- + Reaction index: Chemkin #1746; RMG #37255 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1744 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.86, -4.502e-05, -3.142e-05, -1.773e-05] + - [33.2, 2.274e-05, 1.586e-05, 8.955e-06] + - [0.2818, 5.332e-07, 3.721e-07, 2.102e-07] + - [0.05472, 2.618e-07, 1.827e-07, 1.031e-07] + - [5.7e-03, 1.866e-07, 1.302e-07, 7.349e-08] + - [1.169e-03, 8.413e-08, 5.87e-08, 3.314e-08] + note: |- + Reaction index: Chemkin #1747; RMG #37458 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1745 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.68, -2.035e-03, -1.352e-03, -6.928e-04] + - [15.14, 2.961e-03, 1.974e-03, 1.018e-03] + - [0.5282, -9.12e-04, -6.23e-04, -3.359e-04] + - [0.1429, -1.999e-04, -1.186e-04, -4.649e-05] + - [0.0248, 2.034e-04, 1.33e-04, 6.552e-05] + - [6.189e-03, 1.481e-05, 6.111e-06, -3.632e-07] + note: |- + Reaction index: Chemkin #1748; RMG #37553 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1746 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.12, -0.08454, -0.05122, -0.02182] + - [17.21, 0.109, 0.06466, 0.02619] + - [0.3764, -0.02062, -0.01057, -2.65e-03] + - [0.1107, -7.131e-03, -4.757e-03, -2.402e-03] + - [0.02893, 1.335e-03, 5.173e-04, -7.181e-05] + - [0.01012, 1.029e-03, 6.607e-04, 3.042e-04] + note: |- + Reaction index: Chemkin #1749; RMG #38077 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1747 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.88, -4.416e-04, -3.081e-04, -1.738e-04] + - [31.19, 2.644e-04, 1.844e-04, 1.04e-04] + - [0.2139, 1.448e-05, 1.011e-05, 5.718e-06] + - [0.04245, 9.588e-06, 6.689e-06, 3.775e-06] + - [4.881e-03, 6.038e-06, 4.212e-06, 2.377e-06] + - [-7.808e-04, 2.846e-06, 1.986e-06, 1.121e-06] + note: |- + Reaction index: Chemkin #1750; RMG #38138 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1748 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.8, -0.02677, -0.01835, -9.997e-03] + - [24.7, 0.01965, 0.01332, 7.109e-03] + - [0.2957, 1.182e-04, 1.487e-04, 1.537e-04] + - [0.07578, -1.637e-04, -1.094e-04, -5.63e-05] + - [0.01165, 4.172e-05, 2.779e-05, 1.429e-05] + - [-2.413e-04, 6.438e-05, 4.428e-05, 2.43e-05] + note: |- + Reaction index: Chemkin #1751; RMG #38257 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1749 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.12, -1.754e-03, -1.222e-03, -6.882e-04] + - [26.15, 1.469e-03, 1.023e-03, 5.754e-04] + - [0.2415, -9.424e-05, -6.525e-05, -3.627e-05] + - [0.0678, -7.434e-06, -5.228e-06, -2.995e-06] + - [0.01568, 7.692e-07, 5.335e-07, 2.976e-07] + - [2.787e-03, 1.004e-07, 7.06e-08, 4.042e-08] + note: |- + Reaction index: Chemkin #1752; RMG #38298 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CH3CHO(119) + C6H6O(65) => CH3CHO(119) + C6H6O(1513) # Reaction 1750 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.18, -8.96e-06, -6.252e-06, -3.529e-06] + - [25.86, 6.03e-06, 4.207e-06, 2.375e-06] + - [0.3278, -1.701e-07, -1.187e-07, -6.7e-08] + - [0.09297, 1.562e-08, 1.09e-08, 6.152e-09] + - [0.02317, 1.878e-08, 1.311e-08, 7.399e-09] + - [7.363e-03, 3.947e-09, 2.754e-09, 1.555e-09] + note: |- + Reaction index: Chemkin #1753; RMG #38354 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH3CHO(119), CH3CHO(119); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1751 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.39, -4.457e-06, -3.11e-06, -1.756e-06] + - [26.08, 3.023e-06, 2.109e-06, 1.191e-06] + - [0.3803, -8.871e-08, -6.189e-08, -3.494e-08] + - [0.1282, 4.744e-09, 3.31e-09, 1.869e-09] + - [0.04539, 9.391e-09, 6.553e-09, 3.699e-09] + - [0.01431, 2.214e-09, 1.545e-09, 8.72e-10] + note: |- + Reaction index: Chemkin #1754; RMG #38410 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1752 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.98, -9.727e-03, -6.74e-03, -3.754e-03] + - [24.95, 8.017e-03, 5.536e-03, 3.062e-03] + - [0.3174, -2.625e-04, -1.701e-04, -8.183e-05] + - [0.1048, -1.39e-04, -9.677e-05, -5.435e-05] + - [0.02889, -2.104e-05, -1.489e-05, -8.638e-06] + - [8.888e-03, 2.22e-06, 1.488e-06, 7.731e-07] + note: |- + Reaction index: Chemkin #1755; RMG #38555 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1753 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.91, -4.368e-06, -3.048e-06, -1.721e-06] + - [24.67, 2.961e-06, 2.066e-06, 1.166e-06] + - [0.3219, -8.68e-08, -6.056e-08, -3.419e-08] + - [0.1145, 4.778e-09, 3.334e-09, 1.882e-09] + - [0.03263, 9.14e-09, 6.378e-09, 3.601e-09] + - [0.01022, 2.111e-09, 1.473e-09, 8.316e-10] + note: |- + Reaction index: Chemkin #1756; RMG #38809 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1754 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.35, -3.291e-07, -2.297e-07, -1.297e-07] + - [22.73, -3.004e-07, -2.096e-07, -1.183e-07] + - [0.4832, -1.37e-07, -9.56e-08, -5.397e-08] + - [0.1412, -7.207e-08, -5.029e-08, -2.839e-08] + - [0.03061, -3.937e-08, -2.747e-08, -1.551e-08] + - [8.678e-03, -2.069e-08, -1.444e-08, -8.152e-09] + note: |- + Reaction index: Chemkin #1757; RMG #40553 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1755 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.01, -4.488e-05, -3.131e-05, -1.768e-05] + - [23.31, 5.036e-06, 3.514e-06, 1.983e-06] + - [0.3288, 8.239e-07, 5.749e-07, 3.245e-07] + - [0.1116, -7.386e-07, -5.154e-07, -2.909e-07] + - [0.03351, -5.296e-07, -3.695e-07, -2.086e-07] + - [0.01225, -2.211e-07, -1.543e-07, -8.708e-08] + note: |- + Reaction index: Chemkin #1758; RMG #40603 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1756 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.65, -0.0551, -0.03702, -0.01939] + - [32.39, 0.04191, 0.0276, 0.01387] + - [0.2389, 2.414e-03, 1.919e-03, 1.316e-03] + - [0.04622, 7.676e-04, 5.476e-04, 3.241e-04] + - [-8.409e-03, 3.446e-04, 2.41e-04, 1.368e-04] + - [-0.01288, 9.069e-05, 6.571e-05, 3.97e-05] + note: |- + Reaction index: Chemkin #1759; RMG #40729 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: CO2(114) + C6H6O(65) => CO2(114) + C6H6O(1513) # Reaction 1757 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.19, -4.369e-06, -3.049e-06, -1.721e-06] + - [30.82, 2.961e-06, 2.066e-06, 1.167e-06] + - [0.3208, -8.678e-08, -6.055e-08, -3.418e-08] + - [0.1173, 4.83e-09, 3.37e-09, 1.902e-09] + - [0.03916, 9.175e-09, 6.402e-09, 3.614e-09] + - [0.01427, 2.13e-09, 1.486e-09, 8.389e-10] + note: |- + Reaction index: Chemkin #1760; RMG #44063 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CO2(114), CO2(114); +- equation: C2H4(30) + C7H8O(58) => C3H6(33) + C6H6O(1513) # Reaction 1758 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.1, -0.4592, -0.2168, -0.04635] + - [22.2, 0.3758, 0.1545, 0.01359] + - [-0.03441, 0.09479, 0.05999, 0.02377] + - [-0.1705, 0.01012, 0.01239, 9.956e-03] + - [-0.1026, -0.01091, -4.407e-03, 5.396e-04] + - [-0.02503, -0.01291, -7.03e-03, -2.074e-03] + note: |- + Reaction index: Chemkin #1761; RMG #44949 + Library reaction: restart_edge + Flux pairs: C7H8O(58), C6H6O(1513); C2H4(30), C3H6(33); +- equation: C2H5(35) + C6H6O(1513) <=> C2H4(30) + C6H7O(39) # Reaction 1759 + rate-constant: {A: 6.87e+13, b: -0.35, Ea: 0.264} + note: |- + Reaction index: Chemkin #1762; RMG #56339 + Library reaction: restart_edge + Flux pairs: C6H6O(1513), C6H7O(39); C2H5(35), C2H4(30); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R + Multiplied by reaction path degeneracy 3.0 +- equation: NC3H7(24) + C6H6O(1513) <=> C3H6(33) + C6H7O(39) # Reaction 1760 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.117} + note: |- + Reaction index: Chemkin #1763; RMG #65783 + Template reaction: Disproportionation + Flux pairs: C6H6O(1513), C6H7O(39); NC3H7(24), C3H6(33); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: IC3H7(43) + C6H6O(1513) <=> C3H6(33) + C6H7O(39) # Reaction 1761 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1764; RMG #65788 + Template reaction: Disproportionation + Flux pairs: C6H6O(1513), C6H7O(39); IC3H7(43), C3H6(33); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 6.0 +- equation: C6H6O(1513) + C6H7O(36) <=> C6H6O(65) + C6H7O(36) # Reaction 1762 + rate-constant: {A: 2.1053e+14, b: -0.55, Ea: 1.65} + note: |- + Reaction index: Chemkin #1765; RMG #66514 + Template reaction: Disproportionation + Flux pairs: C6H7O(36), C6H7O(36); C6H6O(1513), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Ext-4C-R_2R!H->C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H6O(1513) + C6H7O(39) <=> C6H6O(65) + C6H7O(36) # Reaction 1763 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.012} + note: |- + Reaction index: Chemkin #1766; RMG #66516 + Template reaction: Disproportionation + Flux pairs: C6H7O(39), C6H7O(36); C6H6O(1513), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: HCO(149) + C6H6O(1513) <=> CO(67) + C6H7O(36) # Reaction 1764 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #1767; RMG #66567 + Template reaction: Disproportionation + Flux pairs: C6H6O(1513), C6H7O(36); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HCO(149) + C6H6O(1513) <=> CO(67) + C6H7O(36) # Reaction 1765 + duplicate: true + rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.261} + note: |- + Reaction index: Chemkin #1768; RMG #66582 + Template reaction: CO_Disproportionation + Flux pairs: C6H6O(1513), C6H7O(36); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Ext-4CO-R +- equation: C6H6O(1513) + C7H9O(40) <=> C6H7O(39) + C7H8O(58) # Reaction 1766 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.182} + note: |- + Reaction index: Chemkin #1769; RMG #66880 + Template reaction: Disproportionation + Flux pairs: C7H9O(40), C7H8O(58); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: CH2CHO(115) + C6H6O(1513) <=> CH2CO(61) + C6H7O(39) # Reaction 1767 + rate-constant: {A: 1.35642e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1770; RMG #67017 + Template reaction: Disproportionation + Flux pairs: C6H6O(1513), C6H7O(39); CH2CHO(115), CH2CO(61); + Estimated from node Root_Ext-1R!H-R_N-4R->O +- equation: C6H6O(1513) + C6H7O(36) <=> C6H6O(65) + C6H7O(39) # Reaction 1768 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #1771; RMG #67082 + Template reaction: Disproportionation + Flux pairs: C6H7O(36), C6H7O(39); C6H6O(1513), C6H6O(65); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H6O(1513) + C6H7O(39) <=> C6H6O(65) + C6H7O(39) # Reaction 1769 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1772; RMG #67084 + Template reaction: Disproportionation + Flux pairs: C6H7O(39), C6H7O(39); C6H6O(1513), C6H6O(65); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: HCO(149) + C6H6O(1513) <=> CO(67) + C6H7O(39) # Reaction 1770 + duplicate: true + rate-constant: {A: 3.6915e+08, b: 1.263, Ea: 0.0} + note: |- + Reaction index: Chemkin #1773; RMG #67150 + Template reaction: Disproportionation + Flux pairs: C6H6O(1513), C6H7O(39); HCO(149), CO(67); + Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS +- equation: HCO(149) + C6H6O(1513) <=> CO(67) + C6H7O(39) # Reaction 1771 + duplicate: true + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1774; RMG #67170 + Template reaction: CO_Disproportionation + Flux pairs: C6H6O(1513), C6H7O(39); HCO(149), CO(67); + Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C_Ext-5C-R +- equation: C6H6O(1513) + 2BF_radical_3(8) <=> C6H7O(39) + C8H10O(84) # Reaction 1772 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 1.305} + note: |- + Reaction index: Chemkin #1775; RMG #67340 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), C8H10O(84); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: C6H6O(1513) + 2BF_radical_2(6) <=> C6H7O(39) + C8H10O(84) # Reaction 1773 + rate-constant: {A: 3.9417e+12, b: -0.039, Ea: 0.0} + note: |- + Reaction index: Chemkin #1776; RMG #67341 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(84); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C + Multiplied by reaction path degeneracy 2.0 +- equation: C6H6O(1513) + 2BF_radical_1(4) <=> C6H7O(39) + C8H10O(94) # Reaction 1774 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.248} + note: |- + Reaction index: Chemkin #1777; RMG #67426 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(94); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: C6H6O(1513) + 2BF_radical_2(6) <=> C6H7O(39) + C8H10O(94) # Reaction 1775 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.176} + note: |- + Reaction index: Chemkin #1778; RMG #67427 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), C8H10O(94); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: C6H6O(1513) + C8H13O2(105) <=> C6H7O(39) + C8H12O2(106) # Reaction 1776 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 1.136} + note: |- + Reaction index: Chemkin #1779; RMG #67635 + Template reaction: Disproportionation + Flux pairs: C8H13O2(105), C8H12O2(106); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C6H6O(1513) + C8H11O(76) <=> C6H7O(39) + C8H10O(121) # Reaction 1777 + rate-constant: {A: 7.83e+11, b: 0.0, Ea: 0.801} + note: |- + Reaction index: Chemkin #1780; RMG #67899 + Template reaction: Disproportionation + Flux pairs: C6H6O(1513), C8H10O(121); C8H11O(76), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-7C-R +- equation: C6H6O(1513) + 2BF_radical_0(2) <=> C6H7O(39) + C8H10O(127) # Reaction 1778 + rate-constant: {A: 2.9e+12, b: 0.0, Ea: 0.221} + note: |- + Reaction index: Chemkin #1781; RMG #68002 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), C8H10O(127); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- + Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_N-1R!H-inRing_Sp-6C-4C_Ext-6C-R + Multiplied by reaction path degeneracy 2.0 +- equation: C6H6O(1513) + 2BF_radical_1(4) <=> C6H7O(39) + C8H10O(127) # Reaction 1779 + rate-constant: {A: 1.5e+11, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #1782; RMG #68006 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), C8H10O(127); C6H6O(1513), C6H7O(39); + Estimated from node Root_Ext-2R!H-R_2R!H->C_4R->C + Multiplied by reaction path degeneracy 3.0 +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1780 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.24, -0.06667, -0.04441, -0.02286] + - [17.68, 0.05174, 0.03373, 0.01658] + - [0.2178, 6.259e-03, 4.591e-03, 2.803e-03] + - [-2.66e-03, 2.135e-03, 1.506e-03, 8.687e-04] + - [-0.02324, 2.95e-04, 2.259e-04, 1.49e-04] + - [-0.01141, -3.84e-04, -2.502e-04, -1.221e-04] + note: |- + Reaction index: Chemkin #1783; RMG #86505 + PDep reaction: PDepNetwork #1228 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1781 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.22, -1.096e-03, -7.642e-04, -4.308e-04] + - [18.63, 9.304e-04, 6.485e-04, 3.653e-04] + - [0.1315, 5.514e-05, 3.86e-05, 2.193e-05] + - [-3.216e-03, 4.912e-05, 3.424e-05, 1.93e-05] + - [-0.0135, -1.777e-05, -1.238e-05, -6.969e-06] + - [-4.937e-03, -4.132e-05, -2.88e-05, -1.623e-05] + note: |- + Reaction index: Chemkin #1784; RMG #86600 + PDep reaction: PDepNetwork #1227 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1782 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.86, -0.06518, -0.04345, -0.0224] + - [16.71, 0.05133, 0.0335, 0.01651] + - [0.4869, 5.419e-03, 4.028e-03, 2.509e-03] + - [0.06701, 1.39e-03, 1.001e-03, 5.996e-04] + - [-4.464e-03, -1.766e-05, 8.405e-06, 2.723e-05] + - [-4.806e-03, -3.793e-04, -2.517e-04, -1.28e-04] + note: |- + Reaction index: Chemkin #1785; RMG #87516 + PDep reaction: PDepNetwork #1226 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1783 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.759, -0.06542, -0.04365, -0.02254] + - [16.09, 0.04908, 0.03203, 0.01577] + - [0.451, 5.42e-03, 4.001e-03, 2.467e-03] + - [0.05632, 2.094e-03, 1.467e-03, 8.368e-04] + - [-0.01764, 5.659e-04, 4.053e-04, 2.401e-04] + - [-0.01318, -1.297e-04, -7.731e-05, -2.954e-05] + note: |- + Reaction index: Chemkin #1786; RMG #88314 + PDep reaction: PDepNetwork #1225 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1784 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.54, -0.4146, -0.2014, -0.04788] + - [15.3, 0.369, 0.1574, 0.01802] + - [0.1921, 0.06426, 0.0466, 0.02268] + - [3.958e-03, -0.01021, 1.134e-03, 6.686e-03] + - [-0.01438, -0.01542, -7.677e-03, -1.232e-03] + - [-1.328e-03, -6.95e-03, -4.793e-03, -2.299e-03] + note: |- + Reaction index: Chemkin #1787; RMG #88769 + PDep reaction: PDepNetwork #1224 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1785 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.11, -0.06347, -0.0423, -0.0218] + - [19.54, 0.05291, 0.03461, 0.01714] + - [0.3297, 6.129e-03, 4.524e-03, 2.791e-03] + - [5.448e-04, 1.321e-03, 9.646e-04, 5.919e-04] + - [-0.02526, -3.277e-04, -2.011e-04, -8.356e-05] + - [-0.01066, -6.674e-04, -4.501e-04, -2.372e-04] + note: |- + Reaction index: Chemkin #1788; RMG #88869 + PDep reaction: PDepNetwork #1223 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1786 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.62, -0.02026, -0.01393, -7.648e-03] + - [26.28, 0.01673, 0.01143, 6.189e-03] + - [0.1796, 2.698e-04, 2.364e-04, 1.847e-04] + - [0.01373, 1.865e-04, 1.297e-04, 7.3e-05] + - [-0.01775, 1.06e-04, 7.366e-05, 4.126e-05] + - [-0.01394, 2.273e-05, 1.609e-05, 9.334e-06] + note: |- + Reaction index: Chemkin #1789; RMG #89132 + PDep reaction: PDepNetwork #1222 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1787 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.85, -1.668e-05, -1.164e-05, -6.572e-06] + - [27.6, 3.046e-06, 2.125e-06, 1.2e-06] + - [0.3219, 4.861e-07, 3.392e-07, 1.915e-07] + - [0.06595, 1.055e-07, 7.363e-08, 4.157e-08] + - [6.885e-03, 4.386e-08, 3.061e-08, 1.728e-08] + - [1.469e-03, 1.718e-08, 1.199e-08, 6.768e-09] + note: |- + Reaction index: Chemkin #1790; RMG #89445 + PDep reaction: PDepNetwork #1221 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1788 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.82, -7.602e-04, -5.302e-04, -2.99e-04] + - [20.41, 4.613e-04, 3.216e-04, 1.813e-04] + - [0.289, 6.112e-06, 4.299e-06, 2.464e-06] + - [0.08281, -4.443e-06, -3.097e-06, -1.744e-06] + - [0.01898, -9.166e-07, -6.398e-07, -3.613e-07] + - [3.751e-03, -5.591e-08, -3.913e-08, -2.222e-08] + note: |- + Reaction index: Chemkin #1791; RMG #89682 + PDep reaction: PDepNetwork #1220 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1789 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.73, -0.03671, -0.02489, -0.01328] + - [19.41, 0.03433, 0.02301, 0.01199] + - [0.3477, -8.806e-04, -3.944e-04, 5.974e-06] + - [0.08641, -1.014e-03, -6.924e-04, -3.724e-04] + - [0.01322, -2.249e-04, -1.621e-04, -9.696e-05] + - [1.466e-03, -3.462e-06, -4.443e-06, -4.745e-06] + note: |- + Reaction index: Chemkin #1792; RMG #90656 + PDep reaction: PDepNetwork #1219 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1790 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.84, -1.725e-06, -1.204e-06, -6.795e-07] + - [17.02, -3.299e-07, -2.302e-07, -1.3e-07] + - [0.5, 2.441e-08, 1.703e-08, 9.615e-09] + - [0.1384, -1.176e-07, -8.208e-08, -4.634e-08] + - [0.02521, -1.068e-07, -7.451e-08, -4.207e-08] + - [6.154e-03, -4.935e-08, -3.443e-08, -1.944e-08] + note: |- + Reaction index: Chemkin #1793; RMG #90883 + PDep reaction: PDepNetwork #1218 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1791 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.53, -0.0465, -0.03136, -0.01656] + - [26.64, 0.04004, 0.02662, 0.01363] + - [0.1928, 1.917e-03, 1.564e-03, 1.113e-03] + - [0.02816, 1.295e-04, 1.077e-04, 8.154e-05] + - [-7.003e-03, -2.438e-04, -1.651e-04, -8.753e-05] + - [-2.966e-03, -2.589e-04, -1.78e-04, -9.762e-05] + note: |- + Reaction index: Chemkin #1794; RMG #90975 + PDep reaction: PDepNetwork #1217 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1792 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.14, -8.778e-06, -6.125e-06, -3.458e-06] + - [16.8, 5.907e-06, 4.122e-06, 2.327e-06] + - [0.4266, -1.673e-07, -1.167e-07, -6.588e-08] + - [0.08746, 1.491e-08, 1.04e-08, 5.873e-09] + - [0.01791, 1.833e-08, 1.279e-08, 7.219e-09] + - [5.348e-03, 3.831e-09, 2.673e-09, 1.509e-09] + note: |- + Reaction index: Chemkin #1795; RMG #91083 + PDep reaction: PDepNetwork #1216 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1793 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-12.61, -1.745e-04, -1.217e-04, -6.87e-05] + - [16.96, 1.95e-04, 1.361e-04, 7.678e-05] + - [0.2661, -1.841e-05, -1.284e-05, -7.238e-06] + - [0.05427, -1.373e-05, -9.579e-06, -5.406e-06] + - [0.0101, 1.126e-07, 7.77e-08, 4.289e-08] + - [3.683e-03, 1.459e-06, 1.017e-06, 5.74e-07] + note: |- + Reaction index: Chemkin #1796; RMG #91192 + PDep reaction: PDepNetwork #1215 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1794 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-14.93, -8.796e-06, -6.137e-06, -3.465e-06] + - [16.42, 5.921e-06, 4.131e-06, 2.332e-06] + - [0.6303, -1.68e-07, -1.172e-07, -6.618e-08] + - [0.1627, 1.469e-08, 1.025e-08, 5.787e-09] + - [0.03594, 1.836e-08, 1.281e-08, 7.231e-09] + - [0.01002, 3.856e-09, 2.69e-09, 1.519e-09] + note: |- + Reaction index: Chemkin #1797; RMG #91428 + PDep reaction: PDepNetwork #1214 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1795 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.64, -8.565e-06, -5.976e-06, -3.374e-06] + - [15.46, 5.758e-06, 4.017e-06, 2.268e-06] + - [0.4398, -1.615e-07, -1.127e-07, -6.363e-08] + - [0.1254, 1.575e-08, 1.099e-08, 6.203e-09] + - [0.02196, 1.816e-08, 1.267e-08, 7.153e-09] + - [3.996e-03, 3.891e-09, 2.715e-09, 1.533e-09] + note: |- + Reaction index: Chemkin #1798; RMG #91717 + PDep reaction: PDepNetwork #1213 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1796 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.095, -0.3334, -0.1797, -0.05689] + - [14.93, 0.2564, 0.1245, 0.02675] + - [0.02694, 0.06189, 0.04083, 0.01898] + - [-0.1019, 0.01057, 9.545e-03, 6.872e-03] + - [-0.08758, -3.483e-03, -9.412e-04, 8.618e-04] + - [-0.03904, -4.788e-03, -2.795e-03, -9.804e-04] + note: |- + Reaction index: Chemkin #1799; RMG #91873 + PDep reaction: PDepNetwork #1212 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: CH2CO(61) + C6H6O(65) <=> CH2CO(61) + C6H6O(1513) # Reaction 1797 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.79, -8.624e-06, -6.017e-06, -3.397e-06] + - [19.03, 5.801e-06, 4.048e-06, 2.285e-06] + - [0.5967, -1.639e-07, -1.143e-07, -6.454e-08] + - [0.1248, 1.501e-08, 1.047e-08, 5.911e-09] + - [0.02779, 1.809e-08, 1.262e-08, 7.125e-09] + - [9.414e-03, 3.809e-09, 2.658e-09, 1.501e-09] + note: |- + Reaction index: Chemkin #1800; RMG #92016 + PDep reaction: PDepNetwork #1211 + Flux pairs: C6H6O(65), C6H6O(1513); CH2CO(61), CH2CO(61); +- equation: C6H6O(65) => C6H6O(3156) # Reaction 1798 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.687, 1.653, -0.2063, -0.04226] + - [12.76, 0.4007, 0.1069, 0.0257] + - [-0.5147, 0.1282, 0.01163, 0.0208] + - [-0.2852, 0.07554, -6.717e-03, 6.495e-03] + - [-0.1384, 0.03045, -0.01109, 1.978e-03] + - [-0.05042, 4.638e-03, -0.01032, -7.47e-04] + note: |- + Reaction index: Chemkin #1801; RMG #14988 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(3156); +- equation: C6H6O(66) => C6H6O(3156) # Reaction 1799 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.439, 0.8663, -0.06768, 3.984e-03] + - [-0.7394, 1.051, 6.213e-03, -0.01151] + - [-0.7431, 0.2217, 0.05857, 5.761e-04] + - [-0.3632, -0.07157, 0.01312, 6.051e-03] + - [-0.1102, -0.06425, -9.139e-03, 4.915e-04] + - [-0.01755, -0.0196, -5.164e-03, -1.127e-03] + note: |- + Reaction index: Chemkin #1802; RMG #15353 + Library reaction: restart_edge + Flux pairs: C6H6O(66), C6H6O(3156); +- equation: C6H6O(1513) <=> C6H6O(3156) # Reaction 1800 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.577, 1.378, -0.2396, -0.01087] + - [0.4079, 0.6797, 0.07147, -8.194e-03] + - [-0.3487, 0.1996, 0.0198, 0.02595] + - [-0.2086, 0.0844, -0.01282, 0.01969] + - [-0.1244, 0.04597, -0.01646, 9.952e-03] + - [-0.06022, 0.02079, -0.01373, 3.25e-03] + note: |- + Reaction index: Chemkin #1803; RMG #128220 + PDep reaction: PDepNetwork #3274 + Flux pairs: C6H6O(1513), C6H6O(3156); +- equation: O2(16) + C6H6O(1513) <=> C6H6O3(30430) # Reaction 1801 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.426, 1.983, -0.01138, -6.253e-03] + - [-0.6879, 0.0168, 0.01152, 6.28e-03] + - [-0.5127, -3.988e-05, 1.731e-05, 5.815e-05] + - [-0.2495, -6.247e-04, -4.298e-04, -2.359e-04] + - [-0.05846, -1.973e-04, -1.391e-04, -8.005e-05] + - [5.864e-03, -9.57e-05, -6.685e-05, -3.782e-05] + note: |- + Reaction index: Chemkin #1804; RMG #129143 + PDep reaction: PDepNetwork #3277 + Flux pairs: O2(16), C6H6O3(30430); C6H6O(1513), C6H6O3(30430); +- equation: O2(16) + C6H6O(1513) <=> C6H6O3(30498) # Reaction 1802 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.443, 1.984, -0.01093, -6.007e-03] + - [-0.854, 0.01678, 0.01151, 6.281e-03] + - [-0.2965, -4.361e-04, -2.557e-04, -9.215e-05] + - [-0.09753, -7.99e-04, -5.516e-04, -3.048e-04] + - [-0.03254, -1.938e-04, -1.374e-04, -7.992e-05] + - [-0.01083, -5.209e-05, -3.681e-05, -2.129e-05] + note: |- + Reaction index: Chemkin #1805; RMG #129288 + PDep reaction: PDepNetwork #3277 + Flux pairs: O2(16), C6H6O3(30498); C6H6O(1513), C6H6O3(30498); +- equation: C6H6O3(30498) <=> C6H6O3(30430) # Reaction 1803 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.038, 3.059, -0.05145, -0.02749] + - [-2.758, 0.8497, 4.208e-03, 2.589e-03] + - [-1.163, 0.1549, 0.02017, 0.02048] + - [-0.4617, -0.02304, 0.01996, 6.022e-03] + - [-0.1432, -0.03438, 9.196e-03, -1.848e-03] + - [-0.02005, -0.01343, -1.434e-03, -1.318e-03] + note: |- + Reaction index: Chemkin #1806; RMG #129623 + PDep reaction: PDepNetwork #3290 + Flux pairs: C6H6O3(30498), C6H6O3(30430); +- equation: O2(16) + C5H5O(25) => OH_rad(18) + C5H4O2(1788) # Reaction 1804 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.239, -0.2848, -0.1631, -0.06017] + - [7.566, 0.1688, 0.08797, 0.0239] + - [0.242, 0.01101, 0.01025, 7.26e-03] + - [0.09881, 0.04594, 0.02357, 6.256e-03] + - [0.02886, 0.0142, 9.065e-03, 4.124e-03] + - [3.792e-03, 7.26e-04, 1.472e-03, 1.54e-03] + note: |- + Reaction index: Chemkin #1807; RMG #9068 + Library reaction: restart_edge + Flux pairs: C5H5O(25), C5H4O2(1788); O2(16), OH_rad(18); +- equation: C5H5O3(28) => OH_rad(18) + C5H4O2(1788) # Reaction 1805 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-5.3, 1.686, -0.1774, -0.06346] + - [12.0, 0.1667, 0.08589, 0.02231] + - [5.046e-03, 0.02089, 0.01491, 7.988e-03] + - [-0.1228, 0.05486, 0.02739, 6.557e-03] + - [-0.07121, 0.01778, 0.01069, 4.341e-03] + - [-0.02853, 6.043e-04, 1.668e-03, 1.815e-03] + note: |- + Reaction index: Chemkin #1808; RMG #9206 + Library reaction: restart_edge + Flux pairs: C5H5O3(28), OH_rad(18); C5H5O3(28), C5H4O2(1788); +- equation: C5H5O3(31) => OH_rad(18) + C5H4O2(1788) # Reaction 1806 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.32, 1.979, -0.01434, -7.923e-03] + - [27.71, -3.902e-03, -2.679e-03, -1.465e-03] + - [-1.227, 1.252e-03, 8.497e-04, 4.54e-04] + - [-0.2815, 5.115e-03, 3.484e-03, 1.875e-03] + - [-0.2871, 4.575e-03, 3.117e-03, 1.678e-03] + - [-0.2198, 1.113e-03, 7.579e-04, 4.075e-04] + note: |- + Reaction index: Chemkin #1809; RMG #9616 + Library reaction: restart_edge + Flux pairs: C5H5O3(31), OH_rad(18); C5H5O3(31), C5H4O2(1788); +- equation: C5H5O3(38) => OH_rad(18) + C5H4O2(1788) # Reaction 1807 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-18.6, 1.974, -0.01819, -0.01] + - [23.13, -7.063e-03, -4.815e-03, -2.597e-03] + - [-1.157, 2.373e-03, 1.613e-03, 8.641e-04] + - [-0.3446, 7.818e-03, 5.301e-03, 2.828e-03] + - [-0.163, 6.488e-03, 4.393e-03, 2.336e-03] + - [-0.03195, 1.69e-03, 1.139e-03, 5.998e-04] + note: |- + Reaction index: Chemkin #1810; RMG #9732 + Library reaction: restart_edge + Flux pairs: C5H5O3(38), OH_rad(18); C5H5O3(38), C5H4O2(1788); +- equation: C5H5O3(41) => OH_rad(18) + C5H4O2(1788) # Reaction 1808 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.444, 1.722, -0.1513, -0.0505] + - [7.791, 0.09901, 0.04683, 9.977e-03] + - [-0.09168, 0.04356, 0.02472, 8.334e-03] + - [-0.1352, 0.04862, 0.02376, 5.514e-03] + - [-0.06644, 0.01906, 9.35e-03, 2.163e-03] + - [-6.111e-03, -3.657e-03, -1.26e-03, 1.912e-04] + note: |- + Reaction index: Chemkin #1811; RMG #10030 + Library reaction: restart_edge + Flux pairs: C5H5O3(41), OH_rad(18); C5H5O3(41), C5H4O2(1788); +- equation: C5H5O3(53) => OH_rad(18) + C5H4O2(1788) # Reaction 1809 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-0.6459, 1.445, -0.3068, -0.1057] + - [7.93, 0.2382, 0.1168, 0.02697] + - [0.031, 0.05304, 0.03189, 0.01255] + - [-0.08495, 0.0749, 0.03678, 8.753e-03] + - [-0.08788, 0.03907, 0.02023, 5.661e-03] + - [-0.04464, 6.408e-04, 1.829e-03, 1.822e-03] + note: |- + Reaction index: Chemkin #1812; RMG #11988 + Library reaction: restart_edge + Flux pairs: C5H5O3(53), OH_rad(18); C5H5O3(53), C5H4O2(1788); +- equation: C5H5O3(57) => OH_rad(18) + C5H4O2(1788) # Reaction 1810 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.427, 1.712, -0.1656, -0.06149] + - [9.051, 0.1525, 0.08047, 0.0227] + - [0.2385, 0.03254, 0.02045, 9.098e-03] + - [-0.01935, 0.04059, 0.02144, 6.294e-03] + - [-0.0751, 0.0192, 0.01121, 4.309e-03] + - [-0.04566, -1.031e-03, 7.106e-04, 1.468e-03] + note: |- + Reaction index: Chemkin #1813; RMG #13551 + Library reaction: restart_edge + Flux pairs: C5H5O3(57), OH_rad(18); C5H5O3(57), C5H4O2(1788); +- equation: O2(16) + C6H6O(1513) <=> CH2O(97) + C5H4O2(1788) # Reaction 1811 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.718, -0.01507, -0.01038, -5.707e-03] + - [0.2461, 0.01657, 0.01137, 6.21e-03] + - [0.06178, -9.179e-04, -5.883e-04, -2.76e-04] + - [0.0144, -9.029e-04, -6.253e-04, -3.477e-04] + - [1.816e-03, -1.274e-04, -9.207e-05, -5.542e-05] + - [1.121e-03, 2.526e-06, 1.12e-06, -8.131e-08] + note: |- + Reaction index: Chemkin #1814; RMG #129287 + PDep reaction: PDepNetwork #3277 + Flux pairs: C6H6O(1513), C5H4O2(1788); O2(16), CH2O(97); +- equation: C6H6O3(30430) <=> CH2O(97) + C5H4O2(1788) # Reaction 1812 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.947, 0.7311, 4.685e-03, -0.01168] + - [1.491, 1.036, 0.01438, -0.01275] + - [-0.5898, 0.3716, -7.582e-03, 0.01201] + - [-0.2041, 0.01184, -0.01718, 0.01588] + - [0.02136, -0.07312, -6.869e-03, 5.244e-03] + - [0.06463, -0.05692, 2.099e-03, -2.253e-03] + note: |- + Reaction index: Chemkin #1815; RMG #129429 + PDep reaction: PDepNetwork #3289 + Flux pairs: C6H6O3(30430), CH2O(97); C6H6O3(30430), C5H4O2(1788); +- equation: C6H6O3(30498) <=> CH2O(97) + C5H4O2(1788) # Reaction 1813 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.311, 1.342, -0.03745, -0.03248] + - [-0.5642, 0.798, 0.0159, 0.02338] + - [0.05188, -0.04701, 0.02595, 0.01949] + - [0.07513, -0.09761, 0.01025, -6.034e-03] + - [-2.318e-03, -0.01685, -9.262e-03, -6.654e-03] + - [-0.0207, 0.01453, -0.0104, 5.449e-04] + note: |- + Reaction index: Chemkin #1816; RMG #129622 + PDep reaction: PDepNetwork #3290 + Flux pairs: C6H6O3(30498), CH2O(97); C6H6O3(30498), C5H4O2(1788); +- equation: C5H4O2(1788) <=> CO(67) + C4H4O(45) # Reaction 1814 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.84, 0.4818, -0.0465, 3.089e-03] + - [22.58, 0.729, -0.03693, -3.734e-03] + - [-0.7958, 0.3292, 0.02111, -4.926e-03] + - [-0.421, 0.07615, 0.0224, 1.502e-03] + - [-0.1675, -7.272e-03, 4.584e-03, 2.589e-03] + - [-0.04544, -0.0135, -3.125e-03, 2.006e-04] + note: |- + Reaction index: Chemkin #1817; RMG #129853 + PDep reaction: PDepNetwork #3291 + Flux pairs: C5H4O2(1788), CO(67); C5H4O2(1788), C4H4O(45); +- equation: CH2O(97) + C3H6(33) => [CH2][O](5484) + C3H6(33) # Reaction 1815 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.43, -6.969e-06, -4.863e-06, -2.745e-06] + - [26.59, 4.563e-06, 3.184e-06, 1.798e-06] + - [0.5235, -1.058e-07, -7.379e-08, -4.165e-08] + - [0.1408, 2.434e-08, 1.699e-08, 9.589e-09] + - [0.04249, 1.338e-08, 9.338e-09, 5.272e-09] + - [0.01741, 2.13e-09, 1.487e-09, 8.392e-10] + note: |- + Reaction index: Chemkin #1818; RMG #21661 + Library reaction: restart_edge + Flux pairs: C3H6(33), C3H6(33); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C3H6(33) => [CH2][O](5484) + C3H6(33) # Reaction 1816 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.41, -6.915e-06, -4.825e-06, -2.724e-06] + - [26.09, 4.526e-06, 3.158e-06, 1.783e-06] + - [0.5209, -1.042e-07, -7.272e-08, -4.105e-08] + - [0.1468, 2.441e-08, 1.703e-08, 9.614e-09] + - [0.04355, 1.326e-08, 9.254e-09, 5.224e-09] + - [0.0142, 2.113e-09, 1.474e-09, 8.324e-10] + note: |- + Reaction index: Chemkin #1819; RMG #21718 + Library reaction: restart_edge + Flux pairs: C3H6(33), C3H6(33); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C2H4(30) => [CH2][O](5484) + C2H4(30) # Reaction 1817 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.17, -6.608e-06, -4.611e-06, -2.603e-06] + - [26.55, 4.306e-06, 3.004e-06, 1.696e-06] + - [0.4824, -9.473e-08, -6.609e-08, -3.731e-08] + - [0.1453, 2.485e-08, 1.734e-08, 9.787e-09] + - [0.04419, 1.245e-08, 8.685e-09, 4.903e-09] + - [0.01373, 1.961e-09, 1.368e-09, 7.724e-10] + note: |- + Reaction index: Chemkin #1820; RMG #23841 + Library reaction: restart_edge + Flux pairs: C2H4(30), C2H4(30); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1818 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.41, -9.898e-03, -6.858e-03, -3.818e-03] + - [34.55, 8.347e-03, 5.764e-03, 3.189e-03] + - [0.2537, 2.328e-04, 1.731e-04, 1.093e-04] + - [0.04337, -7.219e-05, -4.929e-05, -2.662e-05] + - [-2.815e-03, -3.965e-05, -2.764e-05, -1.557e-05] + - [-6.479e-03, -1.883e-05, -1.314e-05, -7.421e-06] + note: |- + Reaction index: Chemkin #1821; RMG #31381 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(65) # Reaction 1819 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.5, -8.58e-06, -5.987e-06, -3.38e-06] + - [27.02, 5.755e-06, 4.015e-06, 2.267e-06] + - [0.5607, -1.602e-07, -1.117e-07, -6.308e-08] + - [0.1349, 1.671e-08, 1.166e-08, 6.581e-09] + - [0.03365, 1.777e-08, 1.24e-08, 7.001e-09] + - [0.0103, 3.54e-09, 2.47e-09, 1.395e-09] + note: |- + Reaction index: Chemkin #1822; RMG #31413 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(65); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1820 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.54, -8.58e-06, -5.987e-06, -3.38e-06] + - [34.77, 5.755e-06, 4.015e-06, 2.267e-06] + - [0.2989, -1.601e-07, -1.117e-07, -6.307e-08] + - [0.04245, 1.672e-08, 1.167e-08, 6.587e-09] + - [-2.237e-03, 1.778e-08, 1.241e-08, 7.004e-09] + - [-3.645e-03, 3.545e-09, 2.473e-09, 1.396e-09] + note: |- + Reaction index: Chemkin #1823; RMG #31416 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1821 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.0, -2.539e-05, -1.772e-05, -1.0e-05] + - [34.6, 2.11e-05, 1.472e-05, 8.31e-06] + - [0.3293, -1.275e-06, -8.895e-07, -5.02e-07] + - [0.06556, -2.589e-09, -1.816e-09, -1.036e-09] + - [1.262e-03, 2.35e-08, 1.64e-08, 9.258e-09] + - [-3.054e-03, -1.395e-09, -9.735e-10, -5.494e-10] + note: |- + Reaction index: Chemkin #1824; RMG #31448 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(65) # Reaction 1822 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.86, -4.977e-04, -3.472e-04, -1.959e-04] + - [26.86, 1.55e-04, 1.081e-04, 6.097e-05] + - [0.482, 1.007e-04, 7.023e-05, 3.962e-05] + - [0.01423, 6.249e-05, 4.359e-05, 2.459e-05] + - [-0.03791, 2.847e-05, 1.986e-05, 1.121e-05] + - [-0.01954, 6.942e-06, 4.844e-06, 2.735e-06] + note: |- + Reaction index: Chemkin #1825; RMG #31480 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(65); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1823 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.8, -4.199e-04, -2.929e-04, -1.653e-04] + - [34.78, 1.87e-04, 1.304e-04, 7.358e-05] + - [0.2412, 9.515e-05, 6.637e-05, 3.745e-05] + - [9.591e-03, 3.993e-05, 2.786e-05, 1.572e-05] + - [-0.02205, 9.07e-06, 6.329e-06, 3.574e-06] + - [-0.01022, -2.614e-06, -1.822e-06, -1.026e-06] + note: |- + Reaction index: Chemkin #1826; RMG #31482 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1824 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-34.23, -7.631e-04, -5.322e-04, -3.001e-04] + - [34.36, 6.786e-04, 4.731e-04, 2.667e-04] + - [0.2047, -1.109e-05, -7.649e-06, -4.221e-06] + - [0.05658, -2.803e-06, -1.958e-06, -1.108e-06] + - [9.674e-03, -3.083e-06, -2.15e-06, -1.213e-06] + - [-3.191e-04, -1.493e-06, -1.042e-06, -5.881e-07] + note: |- + Reaction index: Chemkin #1827; RMG #33691 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1825 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.2, -8.596e-06, -5.998e-06, -3.386e-06] + - [34.58, 5.768e-06, 4.025e-06, 2.272e-06] + - [0.3057, -1.604e-07, -1.119e-07, -6.318e-08] + - [0.111, 1.672e-08, 1.167e-08, 6.586e-09] + - [0.03164, 1.791e-08, 1.25e-08, 7.057e-09] + - [8.607e-03, 3.62e-09, 2.526e-09, 1.426e-09] + note: |- + Reaction index: Chemkin #1828; RMG #33766 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(65) # Reaction 1826 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.95, -8.597e-06, -5.999e-06, -3.387e-06] + - [25.32, 5.769e-06, 4.025e-06, 2.272e-06] + - [0.4919, -1.605e-07, -1.12e-07, -6.323e-08] + - [0.1519, 1.666e-08, 1.162e-08, 6.56e-09] + - [0.0597, 1.787e-08, 1.247e-08, 7.04e-09] + - [0.03584, 3.592e-09, 2.506e-09, 1.415e-09] + note: |- + Reaction index: Chemkin #1829; RMG #33797 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(65); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1827 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.94, -0.1211, -0.07708, -0.0361] + - [34.22, 0.1042, 0.06388, 0.02743] + - [0.1019, 0.01045, 8.201e-03, 5.379e-03] + - [0.02154, -1.444e-03, -5.993e-04, 8.754e-05] + - [-2.126e-03, -2.229e-03, -1.416e-03, -6.478e-04] + - [-2.56e-03, -7.39e-04, -5.317e-04, -3.117e-04] + note: |- + Reaction index: Chemkin #1830; RMG #33852 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1828 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.16, -8.422e-06, -5.876e-06, -3.317e-06] + - [34.57, 5.648e-06, 3.941e-06, 2.225e-06] + - [0.2969, -1.56e-07, -1.088e-07, -6.143e-08] + - [0.1085, 1.685e-08, 1.175e-08, 6.635e-09] + - [0.02806, 1.746e-08, 1.218e-08, 6.877e-09] + - [7.149e-03, 3.411e-09, 2.38e-09, 1.344e-09] + note: |- + Reaction index: Chemkin #1831; RMG #33904 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(65) # Reaction 1829 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.65, -8.424e-06, -5.878e-06, -3.318e-06] + - [26.96, 5.65e-06, 3.942e-06, 2.226e-06] + - [0.5154, -1.563e-07, -1.091e-07, -6.157e-08] + - [0.16, 1.683e-08, 1.174e-08, 6.628e-09] + - [0.03888, 1.745e-08, 1.218e-08, 6.875e-09] + - [9.816e-03, 3.43e-09, 2.393e-09, 1.351e-09] + note: |- + Reaction index: Chemkin #1832; RMG #33928 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(65); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1830 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.5, -9.0e-06, -6.28e-06, -3.545e-06] + - [34.66, 2.182e-06, 1.523e-06, 8.596e-07] + - [0.2078, 1.967e-06, 1.372e-06, 7.747e-07] + - [0.05422, 4.657e-07, 3.249e-07, 1.834e-07] + - [-1.513e-03, 5.294e-08, 3.694e-08, 2.085e-08] + - [-2.362e-03, -4.38e-08, -3.056e-08, -1.725e-08] + note: |- + Reaction index: Chemkin #1833; RMG #34105 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(65) # Reaction 1831 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.8, -0.0592, -0.03957, -0.02051] + - [25.74, 0.0391, 0.02579, 0.01299] + - [0.2724, 0.01357, 9.038e-03, 4.655e-03] + - [0.07467, 1.852e-04, 2.495e-04, 2.627e-04] + - [0.01393, -1.485e-03, -9.317e-04, -4.184e-04] + - [3.871e-03, -6.194e-04, -4.119e-04, -2.107e-04] + note: |- + Reaction index: Chemkin #1834; RMG #34163 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(65); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1832 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.69, -8.768e-03, -6.08e-03, -3.391e-03] + - [34.72, 4.315e-04, 3.049e-04, 1.762e-04] + - [0.1123, 3.546e-03, 2.448e-03, 1.354e-03] + - [0.04676, 1.015e-03, 6.991e-04, 3.846e-04] + - [9.281e-03, 2.308e-05, 1.713e-05, 1.078e-05] + - [4.456e-03, -8.606e-05, -5.829e-05, -3.1e-05] + note: |- + Reaction index: Chemkin #1835; RMG #34166 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1833 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.77, -0.04045, -0.02741, -0.01461] + - [34.53, 0.03428, 0.02291, 0.01187] + - [0.2579, -5.39e-05, 1.79e-04, 3.248e-04] + - [0.05756, 1.411e-04, 9.566e-05, 5.309e-05] + - [-6.032e-03, 1.436e-04, 9.848e-05, 5.374e-05] + - [-0.01195, 5.683e-05, 3.998e-05, 2.289e-05] + note: |- + Reaction index: Chemkin #1836; RMG #34213 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(1513) # Reaction 1834 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.5, -8.427e-06, -5.88e-06, -3.319e-06] + - [34.74, 5.651e-06, 3.943e-06, 2.226e-06] + - [0.3542, -1.561e-07, -1.089e-07, -6.149e-08] + - [0.1148, 1.714e-08, 1.196e-08, 6.753e-09] + - [0.03, 1.775e-08, 1.239e-08, 6.994e-09] + - [7.737e-03, 3.653e-09, 2.549e-09, 1.439e-09] + note: |- + Reaction index: Chemkin #1837; RMG #34258 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(1513); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H6O(65) => [CH2][O](5484) + C6H6O(65) # Reaction 1835 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.33, -8.428e-06, -5.881e-06, -3.32e-06] + - [26.05, 5.651e-06, 3.943e-06, 2.226e-06] + - [0.5725, -1.565e-07, -1.092e-07, -6.164e-08] + - [0.1366, 1.692e-08, 1.181e-08, 6.665e-09] + - [0.04044, 1.762e-08, 1.23e-08, 6.941e-09] + - [8.215e-03, 3.574e-09, 2.494e-09, 1.408e-09] + note: |- + Reaction index: Chemkin #1838; RMG #34279 + Library reaction: restart_edge + Flux pairs: C6H6O(65), C6H6O(65); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + CH2O(97) => [CH2][O](5484) + [CH2][O](5484) # Reaction 1836 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-48.68, -0.228, -0.1299, -0.04736] + - [46.23, 0.2024, 0.1094, 0.03423] + - [-0.1702, 0.0229, 0.01717, 9.983e-03] + - [-0.08179, -4.243e-03, -1.517e-03, 4.186e-04] + - [-0.02945, -3.282e-03, -1.956e-03, -7.513e-04] + - [-7.024e-03, -1.295e-03, -8.366e-04, -3.953e-04] + note: |- + Reaction index: Chemkin #1839; RMG #34314 + Library reaction: restart_edge + Flux pairs: CH2O(97), [CH2][O](5484); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + CH2O(97) => CH2O(97) + [CH2][O](5484) # Reaction 1837 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-51.94, -5.885e-06, -4.107e-06, -2.318e-06] + - [46.77, 4.037e-06, 2.817e-06, 1.59e-06] + - [0.1602, -3.536e-08, -2.467e-08, -1.392e-08] + - [0.05335, 4.317e-08, 3.012e-08, 1.7e-08] + - [0.01231, 1.929e-08, 1.346e-08, 7.6e-09] + - [2.197e-03, 4.727e-09, 3.299e-09, 1.862e-09] + note: |- + Reaction index: Chemkin #1840; RMG #34735 + Library reaction: restart_edge + Flux pairs: CH2O(97), [CH2][O](5484); CH2O(97), CH2O(97); +- equation: CH2O(97) + CH2O(97) => CH2O(97) + [CH2][O](5484) # Reaction 1838 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-52.22, -7.312e-06, -5.102e-06, -2.88e-06] + - [46.8, 4.825e-06, 3.366e-06, 1.9e-06] + - [0.1755, -1.19e-07, -8.306e-08, -4.689e-08] + - [0.07208, 2.27e-08, 1.584e-08, 8.942e-09] + - [0.03041, 1.457e-08, 1.017e-08, 5.74e-09] + - [0.01175, 2.47e-09, 1.723e-09, 9.729e-10] + note: |- + Reaction index: Chemkin #1841; RMG #34757 + Library reaction: restart_edge + Flux pairs: CH2O(97), [CH2][O](5484); CH2O(97), CH2O(97); +- equation: CH2O(97) + C5H4O3(81) => [CH2][O](5484) + C5H4O3(81) # Reaction 1839 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.94, -9.503e-06, -6.631e-06, -3.743e-06] + - [26.44, 6.396e-06, 4.463e-06, 2.519e-06] + - [0.5047, -1.213e-07, -8.465e-08, -4.778e-08] + - [0.1354, 7.407e-09, 5.168e-09, 2.917e-09] + - [0.02448, 2.915e-08, 2.034e-08, 1.148e-08] + - [5.563e-03, 9.601e-09, 6.7e-09, 3.782e-09] + note: |- + Reaction index: Chemkin #1842; RMG #37426 + Library reaction: restart_edge + Flux pairs: C5H4O3(81), C5H4O3(81); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H4O3(81) => [CH2][O](5484) + C5H4O3(81) # Reaction 1840 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.37, -5.131e-05, -3.58e-05, -2.021e-05] + - [26.01, 4.875e-05, 3.401e-05, 1.92e-05] + - [0.4681, -3.173e-06, -2.214e-06, -1.249e-06] + - [0.1169, -1.054e-06, -7.353e-07, -4.151e-07] + - [0.03421, -1.426e-07, -9.949e-08, -5.618e-08] + - [0.01375, 1.951e-09, 1.36e-09, 7.662e-10] + note: |- + Reaction index: Chemkin #1843; RMG #38484 + Library reaction: restart_edge + Flux pairs: C5H4O3(81), C5H4O3(81); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H4O3(81) => [CH2][O](5484) + C5H4O3(81) # Reaction 1841 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.56, -7.698e-04, -5.367e-04, -3.025e-04] + - [27.16, -5.134e-04, -3.578e-04, -2.014e-04] + - [0.3181, 1.654e-04, 1.154e-04, 6.515e-05] + - [-0.02831, 3.148e-04, 2.194e-04, 1.236e-04] + - [-0.07978, 2.339e-04, 1.629e-04, 9.167e-05] + - [-0.05025, 1.163e-04, 8.096e-05, 4.551e-05] + note: |- + Reaction index: Chemkin #1844; RMG #38944 + Library reaction: restart_edge + Flux pairs: C5H4O3(81), C5H4O3(81); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H4O3(81) => [CH2][O](5484) + C5H4O3(81) # Reaction 1842 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.24, -3.456e-05, -2.411e-05, -1.361e-05] + - [25.27, 2.967e-05, 2.07e-05, 1.169e-05] + - [0.4168, -4.18e-07, -2.915e-07, -1.644e-07] + - [0.1189, -7.294e-07, -5.089e-07, -2.873e-07] + - [0.03161, -7.074e-08, -4.936e-08, -2.787e-08] + - [0.0107, -6.052e-09, -4.223e-09, -2.385e-09] + note: |- + Reaction index: Chemkin #1845; RMG #39101 + Library reaction: restart_edge + Flux pairs: C5H4O3(81), C5H4O3(81); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + CH3CHO(119) => [CH2][O](5484) + CH3CHO(119) # Reaction 1843 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.09, -6.655e-06, -4.644e-06, -2.622e-06] + - [27.53, 4.515e-06, 3.15e-06, 1.778e-06] + - [0.4273, -4.73e-08, -3.3e-08, -1.863e-08] + - [0.08567, 4.18e-08, 2.917e-08, 1.647e-08] + - [0.01117, 1.555e-08, 1.085e-08, 6.127e-09] + - [6.327e-04, 5.344e-10, 3.729e-10, 2.105e-10] + note: |- + Reaction index: Chemkin #1846; RMG #40130 + Library reaction: restart_edge + Flux pairs: CH3CHO(119), CH3CHO(119); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H4O3(81) => [CH2][O](5484) + C5H4O3(81) # Reaction 1844 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.16, -1.014e-05, -7.076e-06, -3.994e-06] + - [27.68, 6.982e-06, 4.872e-06, 2.75e-06] + - [0.4853, -1.784e-07, -1.245e-07, -7.027e-08] + - [0.1144, 2.245e-08, 1.567e-08, 8.844e-09] + - [0.02624, 3.026e-08, 2.111e-08, 1.192e-08] + - [3.539e-03, 9.661e-09, 6.741e-09, 3.806e-09] + note: |- + Reaction index: Chemkin #1847; RMG #40651 + Library reaction: restart_edge + Flux pairs: C5H4O3(81), C5H4O3(81); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + CH3CHO(119) => [CH2][O](5484) + CH3CHO(119) # Reaction 1845 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.11, -7.691e-06, -5.366e-06, -3.029e-06] + - [29.34, 5.095e-06, 3.555e-06, 2.007e-06] + - [0.5155, -1.305e-07, -9.102e-08, -5.138e-08] + - [0.1282, 2.167e-08, 1.512e-08, 8.535e-09] + - [0.03184, 1.545e-08, 1.078e-08, 6.086e-09] + - [9.212e-03, 2.681e-09, 1.871e-09, 1.056e-09] + note: |- + Reaction index: Chemkin #1848; RMG #40673 + Library reaction: restart_edge + Flux pairs: CH3CHO(119), CH3CHO(119); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H4O3(81) => [CH2][O](5484) + C5H4O3(81) # Reaction 1846 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.73, -1.077e-05, -7.512e-06, -4.241e-06] + - [27.77, 7.554e-06, 5.271e-06, 2.976e-06] + - [0.5197, -3.844e-08, -2.681e-08, -1.513e-08] + - [0.09972, 9.1e-09, 6.35e-09, 3.585e-09] + - [0.02542, 5.984e-08, 4.176e-08, 2.357e-08] + - [0.01085, 2.462e-08, 1.718e-08, 9.698e-09] + note: |- + Reaction index: Chemkin #1849; RMG #40866 + Library reaction: restart_edge + Flux pairs: C5H4O3(81), C5H4O3(81); CH2O(97), [CH2][O](5484); +- equation: CO2(114) + CH2O(97) => CO2(114) + [CH2][O](5484) # Reaction 1847 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.56, -3.999e-06, -2.79e-06, -1.575e-06] + - [32.72, 2.516e-06, 1.755e-06, 9.909e-07] + - [0.2684, 9.603e-09, 6.702e-09, 3.785e-09] + - [0.09147, -5.12e-11, -3.57e-11, -2.013e-11] + - [0.02661, 2.601e-09, 1.815e-09, 1.024e-09] + - [7.428e-03, -1.539e-10, -1.073e-10, -6.059e-11] + note: |- + Reaction index: Chemkin #1850; RMG #43071 + Library reaction: restart_edge + Flux pairs: CO2(114), CO2(114); CH2O(97), [CH2][O](5484); +- equation: CO2(114) + CH2O(97) => CO2(114) + [CH2][O](5484) # Reaction 1848 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.4, -3.729e-06, -2.602e-06, -1.469e-06] + - [34.13, 2.493e-06, 1.739e-06, 9.819e-07] + - [0.2455, -6.768e-08, -4.723e-08, -2.666e-08] + - [0.09063, 8.31e-09, 5.798e-09, 3.273e-09] + - [0.03133, 7.663e-09, 5.347e-09, 3.019e-09] + - [0.01075, 1.454e-09, 1.015e-09, 5.728e-10] + note: |- + Reaction index: Chemkin #1851; RMG #43546 + Library reaction: restart_edge + Flux pairs: CO2(114), CO2(114); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(134) => [CH2][O](5484) + C6H8O(134) # Reaction 1849 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.2, -4.403e-05, -3.072e-05, -1.734e-05] + - [25.27, 4.061e-05, 2.834e-05, 1.6e-05] + - [0.4839, -2.003e-06, -1.398e-06, -7.886e-07] + - [0.1223, -8.144e-07, -5.683e-07, -3.208e-07] + - [0.02571, -1.694e-07, -1.182e-07, -6.672e-08] + - [6.202e-03, -1.541e-08, -1.075e-08, -6.073e-09] + note: |- + Reaction index: Chemkin #1852; RMG #48481 + Library reaction: restart_edge + Flux pairs: C6H8O(134), C6H8O(134); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(134) => [CH2][O](5484) + C6H8O(134) # Reaction 1850 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.67, -9.38e-04, -6.538e-04, -3.683e-04] + - [27.11, -5.639e-04, -3.926e-04, -2.206e-04] + - [0.248, 2.264e-04, 1.581e-04, 8.938e-05] + - [-0.08864, 3.683e-04, 2.567e-04, 1.446e-04] + - [-0.1204, 2.669e-04, 1.859e-04, 1.045e-04] + - [-0.0728, 1.393e-04, 9.693e-05, 5.442e-05] + note: |- + Reaction index: Chemkin #1853; RMG #49258 + Library reaction: restart_edge + Flux pairs: C6H8O(134), C6H8O(134); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(134) => [CH2][O](5484) + C6H8O(134) # Reaction 1851 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.26, -0.09392, -0.06163, -0.03075] + - [25.67, 0.05764, 0.03675, 0.01721] + - [0.3469, 0.01708, 0.01153, 6.076e-03] + - [-9.93e-03, 6.93e-03, 4.763e-03, 2.605e-03] + - [-0.05582, 2.492e-03, 1.744e-03, 9.879e-04] + - [-0.03458, 2.035e-04, 1.817e-04, 1.437e-04] + note: |- + Reaction index: Chemkin #1854; RMG #49291 + Library reaction: restart_edge + Flux pairs: C6H8O(134), C6H8O(134); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(134) => [CH2][O](5484) + C6H8O(134) # Reaction 1852 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.31, -9.73e-06, -6.789e-06, -3.833e-06] + - [28.27, 6.598e-06, 4.604e-06, 2.599e-06] + - [0.5202, -8.341e-09, -5.812e-09, -3.273e-09] + - [0.08714, -1.943e-08, -1.356e-08, -7.652e-09] + - [0.01498, 3.699e-08, 2.581e-08, 1.457e-08] + - [4.313e-03, 8.845e-09, 6.172e-09, 3.484e-09] + note: |- + Reaction index: Chemkin #1855; RMG #49710 + Library reaction: restart_edge + Flux pairs: C6H8O(134), C6H8O(134); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(101) => [CH2][O](5484) + C7H8O(101) # Reaction 1853 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.8, -9.392e-06, -6.553e-06, -3.7e-06] + - [26.82, 6.353e-06, 4.433e-06, 2.502e-06] + - [0.5883, -1.846e-07, -1.288e-07, -7.271e-08] + - [0.1429, 1.192e-08, 8.314e-09, 4.693e-09] + - [0.03809, 1.967e-08, 1.373e-08, 7.75e-09] + - [0.01319, 4.421e-09, 3.085e-09, 1.741e-09] + note: |- + Reaction index: Chemkin #1856; RMG #52590 + Library reaction: restart_edge + Flux pairs: C7H8O(101), C7H8O(101); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(101) => [CH2][O](5484) + C7H8O(101) # Reaction 1854 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.24, -4.67e-05, -3.258e-05, -1.839e-05] + - [25.29, 4.362e-05, 3.044e-05, 1.718e-05] + - [0.4908, -2.345e-06, -1.636e-06, -9.231e-07] + - [0.12, -9.35e-07, -6.524e-07, -3.683e-07] + - [0.02539, -1.78e-07, -1.242e-07, -7.015e-08] + - [6.462e-03, -8.353e-09, -5.83e-09, -3.293e-09] + note: |- + Reaction index: Chemkin #1857; RMG #52688 + Library reaction: restart_edge + Flux pairs: C7H8O(101), C7H8O(101); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(101) => [CH2][O](5484) + C7H8O(101) # Reaction 1855 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.99, -9.327e-06, -6.508e-06, -3.674e-06] + - [26.5, 6.306e-06, 4.4e-06, 2.484e-06] + - [0.5707, -1.827e-07, -1.275e-07, -7.198e-08] + - [0.1328, 1.231e-08, 8.587e-09, 4.847e-09] + - [0.03364, 1.962e-08, 1.369e-08, 7.728e-09] + - [0.01203, 4.424e-09, 3.087e-09, 1.743e-09] + note: |- + Reaction index: Chemkin #1858; RMG #52720 + Library reaction: restart_edge + Flux pairs: C7H8O(101), C7H8O(101); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(101) => [CH2][O](5484) + C7H8O(101) # Reaction 1856 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.05, -0.18, -0.1107, -0.04816] + - [25.59, 0.1229, 0.07172, 0.02728] + - [0.2805, 0.03612, 0.02374, 0.01173] + - [-0.04494, 0.01146, 8.06e-03, 4.537e-03] + - [-0.06592, 1.979e-03, 1.644e-03, 1.179e-03] + - [-0.03349, -1.576e-03, -8.567e-04, -2.362e-04] + note: |- + Reaction index: Chemkin #1859; RMG #52764 + Library reaction: restart_edge + Flux pairs: C7H8O(101), C7H8O(101); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(101) => [CH2][O](5484) + C7H8O(101) # Reaction 1857 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.75, -9.7e-04, -6.761e-04, -3.809e-04] + - [27.01, -4.433e-04, -3.085e-04, -1.733e-04] + - [0.1672, 3.604e-04, 2.514e-04, 1.419e-04] + - [-0.1408, 4.328e-04, 3.016e-04, 1.698e-04] + - [-0.1404, 2.723e-04, 1.896e-04, 1.065e-04] + - [-0.07339, 1.151e-04, 8.001e-05, 4.486e-05] + note: |- + Reaction index: Chemkin #1860; RMG #55708 + Library reaction: restart_edge + Flux pairs: C7H8O(101), C7H8O(101); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(101) => [CH2][O](5484) + C7H8O(101) # Reaction 1858 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.31, -1.003e-05, -7.0e-06, -3.952e-06] + - [28.25, 6.958e-06, 4.855e-06, 2.741e-06] + - [0.5272, -1.445e-07, -1.008e-07, -5.689e-08] + - [0.08904, 2.757e-08, 1.924e-08, 1.086e-08] + - [0.01512, 3.318e-08, 2.315e-08, 1.307e-08] + - [4.267e-03, 6.812e-09, 4.753e-09, 2.683e-09] + note: |- + Reaction index: Chemkin #1861; RMG #55763 + Library reaction: restart_edge + Flux pairs: C7H8O(101), C7H8O(101); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(58) => [CH2][O](5484) + C7H8O(58) # Reaction 1859 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.83, -9.059e-06, -6.321e-06, -3.568e-06] + - [26.87, 6.093e-06, 4.251e-06, 2.4e-06] + - [0.5767, -1.722e-07, -1.201e-07, -6.782e-08] + - [0.1393, 1.57e-08, 1.095e-08, 6.182e-09] + - [0.03317, 1.886e-08, 1.316e-08, 7.43e-09] + - [8.93e-03, 3.906e-09, 2.725e-09, 1.539e-09] + note: |- + Reaction index: Chemkin #1862; RMG #58821 + Library reaction: restart_edge + Flux pairs: C7H8O(58), C7H8O(58); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(58) => [CH2][O](5484) + C7H8O(58) # Reaction 1860 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.22, -0.2599, -0.1214, -0.02648] + - [25.42, 0.3273, 0.1462, 0.02613] + - [0.1497, -0.03929, -8.34e-03, 6.234e-03] + - [0.06224, -0.03219, -0.0167, -4.438e-03] + - [0.03387, -2.645e-03, -3.101e-03, -2.286e-03] + - [0.0126, 4.508e-03, 1.817e-03, -5.841e-06] + note: |- + Reaction index: Chemkin #1863; RMG #58910 + Library reaction: restart_edge + Flux pairs: C7H8O(58), C7H8O(58); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(58) => [CH2][O](5484) + C7H8O(58) # Reaction 1861 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.36, -0.3505, -0.1832, -0.05335] + - [26.34, 0.292, 0.1388, 0.02779] + - [0.05634, 0.06455, 0.04299, 0.01999] + - [-0.08041, 2.415e-03, 5.151e-03, 5.468e-03] + - [-0.04641, -9.752e-03, -4.78e-03, -7.823e-04] + - [-6.572e-03, -6.708e-03, -4.117e-03, -1.691e-03] + note: |- + Reaction index: Chemkin #1864; RMG #59027 + Library reaction: restart_edge + Flux pairs: C7H8O(58), C7H8O(58); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(58) => [CH2][O](5484) + C7H8O(58) # Reaction 1862 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.09, -0.3482, -0.18, -0.05088] + - [25.17, 0.308, 0.1457, 0.02895] + - [-0.03391, 0.05501, 0.03907, 0.01972] + - [-0.1104, -3.761e-03, 1.488e-03, 4.025e-03] + - [-0.05516, -7.998e-03, -4.744e-03, -1.587e-03] + - [-3.637e-03, -6.887e-03, -4.076e-03, -1.604e-03] + note: |- + Reaction index: Chemkin #1865; RMG #59135 + Library reaction: restart_edge + Flux pairs: C7H8O(58), C7H8O(58); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(58) => [CH2][O](5484) + C7H8O(58) # Reaction 1863 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.96, -8.997e-06, -6.278e-06, -3.544e-06] + - [26.49, 6.048e-06, 4.22e-06, 2.383e-06] + - [0.5592, -1.704e-07, -1.189e-07, -6.713e-08] + - [0.1338, 1.595e-08, 1.113e-08, 6.282e-09] + - [0.03311, 1.873e-08, 1.307e-08, 7.379e-09] + - [9.945e-03, 3.857e-09, 2.691e-09, 1.519e-09] + note: |- + Reaction index: Chemkin #1866; RMG #59218 + Library reaction: restart_edge + Flux pairs: C7H8O(58), C7H8O(58); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C4H4O(45) => [CH2][O](5484) + C4H4O(45) # Reaction 1864 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.48, -3.475e-05, -2.424e-05, -1.369e-05] + - [27.15, -2.246e-05, -1.567e-05, -8.846e-06] + - [0.6268, -5.42e-06, -3.781e-06, -2.135e-06] + - [0.1053, 5.594e-07, 3.904e-07, 2.204e-07] + - [3.316e-03, 2.142e-06, 1.494e-06, 8.436e-07] + - [-7.589e-03, 1.989e-06, 1.388e-06, 7.832e-07] + note: |- + Reaction index: Chemkin #1867; RMG #59249 + Library reaction: restart_edge + Flux pairs: C4H4O(45), C4H4O(45); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C4H4O(45) => [CH2][O](5484) + C4H4O(45) # Reaction 1865 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.18, -8.626e-06, -6.019e-06, -3.398e-06] + - [27.65, -9.406e-06, -6.563e-06, -3.705e-06] + - [0.6127, -4.131e-06, -2.883e-06, -1.627e-06] + - [0.1869, -1.762e-06, -1.229e-06, -6.94e-07] + - [0.05836, -7.998e-07, -5.581e-07, -3.15e-07] + - [0.02043, -3.894e-07, -2.717e-07, -1.534e-07] + note: |- + Reaction index: Chemkin #1868; RMG #59336 + Library reaction: restart_edge + Flux pairs: C4H4O(45), C4H4O(45); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + CH2CO(61) => [CH2][O](5484) + CH2CO(61) # Reaction 1866 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.08, -6.881e-06, -4.801e-06, -2.71e-06] + - [27.8, 4.531e-06, 3.162e-06, 1.785e-06] + - [0.3626, -1.104e-07, -7.704e-08, -4.349e-08] + - [0.1197, 2.193e-08, 1.53e-08, 8.639e-09] + - [0.04221, 1.354e-08, 9.445e-09, 5.332e-09] + - [0.01433, 2.233e-09, 1.558e-09, 8.798e-10] + note: |- + Reaction index: Chemkin #1869; RMG #59365 + Library reaction: restart_edge + Flux pairs: CH2CO(61), CH2CO(61); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(58) => [CH2][O](5484) + C7H8O(58) # Reaction 1867 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.72, -0.1968, -0.08868, -0.01832] + - [25.64, 0.2677, 0.1155, 0.0198] + - [0.2475, -0.05997, -0.01852, 2.711e-03] + - [0.08611, -0.01914, -0.01138, -4.053e-03] + - [0.0282, 4.54e-03, 6.658e-04, -1.101e-03] + - [7.005e-03, 3.998e-03, 2.117e-03, 5.43e-04] + note: |- + Reaction index: Chemkin #1870; RMG #59393 + Library reaction: restart_edge + Flux pairs: C7H8O(58), C7H8O(58); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + CH2CO(61) => [CH2][O](5484) + CH2CO(61) # Reaction 1868 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.89, -6.383e-06, -4.454e-06, -2.514e-06] + - [27.96, 4.308e-06, 3.006e-06, 1.697e-06] + - [0.4479, -6.971e-08, -4.863e-08, -2.745e-08] + - [0.1004, 2.874e-08, 2.005e-08, 1.132e-08] + - [0.01849, 1.212e-08, 8.459e-09, 4.775e-09] + - [3.408e-03, 8.659e-10, 6.042e-10, 3.411e-10] + note: |- + Reaction index: Chemkin #1871; RMG #59426 + Library reaction: restart_edge + Flux pairs: CH2CO(61), CH2CO(61); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + CH2CO(61) => [CH2][O](5484) + CH2CO(61) # Reaction 1869 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.62, -7.355e-06, -5.132e-06, -2.897e-06] + - [27.42, 4.912e-06, 3.428e-06, 1.935e-06] + - [0.2793, -1.088e-07, -7.589e-08, -4.284e-08] + - [0.09623, 2.952e-08, 2.06e-08, 1.163e-08] + - [0.03344, 1.919e-08, 1.339e-08, 7.558e-09] + - [0.01143, 4.605e-09, 3.213e-09, 1.814e-09] + note: |- + Reaction index: Chemkin #1872; RMG #59456 + Library reaction: restart_edge + Flux pairs: CH2CO(61), CH2CO(61); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(160) <=> [CH2][O](5484) + C6H8O(160) # Reaction 1870 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.58, -0.4634, -0.2186, -0.04704] + - [25.91, 0.3755, 0.1525, 0.01137] + - [0.1893, 0.09694, 0.05917, 0.02209] + - [-0.03126, 2.996e-03, 0.01019, 0.01045] + - [-0.02518, -0.01526, -5.564e-03, 1.229e-03] + - [-3.232e-03, -0.01059, -6.126e-03, -1.924e-03] + note: |- + Reaction index: Chemkin #1873; RMG #89878 + PDep reaction: PDepNetwork #2242 + Flux pairs: C6H8O(160), C6H8O(160); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(160) <=> [CH2][O](5484) + C6H8O(160) # Reaction 1871 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.3, -0.5195, -0.2405, -0.04867] + - [25.94, 0.3595, 0.1336, -7.346e-04] + - [0.3019, 0.1029, 0.05934, 0.01868] + - [0.02818, 0.02347, 0.02009, 0.01201] + - [-0.04569, 1.261e-03, 4.07e-03, 4.657e-03] + - [-0.05065, -3.433e-03, -1.128e-03, 7.355e-04] + note: |- + Reaction index: Chemkin #1874; RMG #90166 + PDep reaction: PDepNetwork #2241 + Flux pairs: C6H8O(160), C6H8O(160); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(160) <=> [CH2][O](5484) + C6H8O(160) # Reaction 1872 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.5, -0.2608, -0.1245, -0.02906] + - [26.63, 0.3426, 0.157, 0.03096] + - [0.0606, -0.05702, -0.01633, 5.333e-03] + - [0.04349, -0.0348, -0.01979, -6.825e-03] + - [0.03674, 3.22e-03, -4.392e-04, -1.972e-03] + - [0.0145, 6.41e-03, 3.342e-03, 8.824e-04] + note: |- + Reaction index: Chemkin #1875; RMG #91536 + PDep reaction: PDepNetwork #2240 + Flux pairs: C6H8O(160), C6H8O(160); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(125) <=> [CH2][O](5484) + C6H8O(125) # Reaction 1873 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.83, -8.766e-06, -6.117e-06, -3.453e-06] + - [26.96, 5.869e-06, 4.095e-06, 2.312e-06] + - [0.584, -1.615e-07, -1.127e-07, -6.362e-08] + - [0.106, 1.832e-08, 1.278e-08, 7.216e-09] + - [0.02705, 1.815e-08, 1.266e-08, 7.15e-09] + - [9.5e-03, 3.567e-09, 2.489e-09, 1.405e-09] + note: |- + Reaction index: Chemkin #1876; RMG #91601 + PDep reaction: PDepNetwork #2103 + Flux pairs: C6H8O(125), C6H8O(125); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(125) <=> [CH2][O](5484) + C6H8O(125) # Reaction 1874 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.05, -8.518e-06, -5.944e-06, -3.355e-06] + - [25.56, 5.702e-06, 3.979e-06, 2.246e-06] + - [0.5468, -1.564e-07, -1.091e-07, -6.158e-08] + - [0.1457, 1.819e-08, 1.269e-08, 7.163e-09] + - [0.04506, 1.778e-08, 1.241e-08, 7.004e-09] + - [0.01714, 3.561e-09, 2.484e-09, 1.403e-09] + note: |- + Reaction index: Chemkin #1877; RMG #92244 + PDep reaction: PDepNetwork #2102 + Flux pairs: C6H8O(125), C6H8O(125); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(160) <=> [CH2][O](5484) + C6H8O(160) # Reaction 1875 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.01, -1.033e-05, -7.208e-06, -4.069e-06] + - [28.49, 7.046e-06, 4.917e-06, 2.776e-06] + - [0.3907, -9.816e-08, -6.848e-08, -3.865e-08] + - [0.04405, -4.131e-08, -2.883e-08, -1.627e-08] + - [2.16e-03, 2.496e-08, 1.742e-08, 9.834e-09] + - [1.556e-03, 5.77e-09, 4.026e-09, 2.273e-09] + note: |- + Reaction index: Chemkin #1878; RMG #93035 + PDep reaction: PDepNetwork #2239 + Flux pairs: C6H8O(160), C6H8O(160); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(125) <=> [CH2][O](5484) + C6H8O(125) # Reaction 1876 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-17.46, -0.1787, -0.1071, -0.04396] + - [23.61, 0.1768, 0.1016, 0.03735] + - [-0.3032, 0.01574, 0.01368, 9.683e-03] + - [-0.1982, -8.063e-03, -4.119e-03, -8.182e-04] + - [-0.08592, -5.772e-03, -3.862e-03, -1.946e-03] + - [-0.02393, -1.958e-03, -1.482e-03, -9.359e-04] + note: |- + Reaction index: Chemkin #1879; RMG #93761 + PDep reaction: PDepNetwork #2101 + Flux pairs: C6H8O(125), C6H8O(125); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8O(125) <=> [CH2][O](5484) + C6H8O(125) # Reaction 1877 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.33, -0.2518, -0.1454, -0.05484] + - [26.56, 0.1978, 0.105, 0.03061] + - [0.3335, 0.03516, 0.02557, 0.01425] + - [-0.01238, 6.823e-03, 5.914e-03, 4.334e-03] + - [-0.04795, 4.054e-05, 4.964e-04, 7.763e-04] + - [-0.0299, -1.761e-03, -1.018e-03, -3.394e-04] + note: |- + Reaction index: Chemkin #1880; RMG #93963 + PDep reaction: PDepNetwork #2100 + Flux pairs: C6H8O(125), C6H8O(125); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(70) <=> [CH2][O](5484) + C7H8O(70) # Reaction 1878 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.58, -2.444e-03, -1.702e-03, -9.579e-04] + - [26.53, 1.754e-03, 1.222e-03, 6.868e-04] + - [0.1921, 7.561e-04, 5.268e-04, 2.965e-04] + - [-0.09576, 1.258e-04, 8.785e-05, 4.964e-05] + - [-0.04238, -1.237e-04, -8.609e-05, -4.832e-05] + - [6.088e-03, -1.212e-04, -8.443e-05, -4.75e-05] + note: |- + Reaction index: Chemkin #1881; RMG #95234 + PDep reaction: PDepNetwork #1955 + Flux pairs: C7H8O(70), C7H8O(70); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8(157) <=> [CH2][O](5484) + C6H8(154) # Reaction 1879 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-31.28, -4.056e-05, -2.83e-05, -1.598e-05] + - [32.53, -1.857e-05, -1.295e-05, -7.313e-06] + - [0.3231, -9.301e-07, -6.489e-07, -3.662e-07] + - [0.01637, 5.978e-06, 4.171e-06, 2.354e-06] + - [-0.02144, 4.713e-06, 3.288e-06, 1.856e-06] + - [-0.01406, 2.312e-06, 1.613e-06, 9.104e-07] + note: |- + Reaction index: Chemkin #1882; RMG #95748 + PDep reaction: PDepNetwork #2229 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(70) <=> [CH2][O](5484) + C7H8O(70) # Reaction 1880 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.83, -8.981e-06, -6.267e-06, -3.538e-06] + - [27.06, 6.051e-06, 4.222e-06, 2.383e-06] + - [0.5495, -1.668e-07, -1.164e-07, -6.569e-08] + - [0.1566, 1.815e-08, 1.267e-08, 7.151e-09] + - [0.04074, 2.052e-08, 1.432e-08, 8.085e-09] + - [0.01306, 4.879e-09, 3.404e-09, 1.922e-09] + note: |- + Reaction index: Chemkin #1883; RMG #96356 + PDep reaction: PDepNetwork #1953 + Flux pairs: C7H8O(70), C7H8O(70); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(70) <=> [CH2][O](5484) + C7H8O(70) # Reaction 1881 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.03, -0.3475, -0.1886, -0.06096] + - [25.78, 0.2303, 0.1092, 0.02056] + - [0.2903, 0.06093, 0.03776, 0.01557] + - [0.0479, 0.01275, 0.01053, 6.794e-03] + - [-0.01297, 4.784e-04, 1.618e-03, 2.021e-03] + - [-0.01315, -1.711e-03, -6.414e-04, 2.018e-04] + note: |- + Reaction index: Chemkin #1884; RMG #98318 + PDep reaction: PDepNetwork #1951 + Flux pairs: C7H8O(70), C7H8O(70); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C#CCCCC(60) <=> [CH2][O](5484) + C#CCCCC(60) # Reaction 1882 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.56, -7.862e-06, -5.486e-06, -3.097e-06] + - [27.44, 5.209e-06, 3.635e-06, 2.052e-06] + - [0.5427, -1.333e-07, -9.302e-08, -5.251e-08] + - [0.1446, 2.222e-08, 1.55e-08, 8.752e-09] + - [0.03821, 1.588e-08, 1.108e-08, 6.254e-09] + - [0.0117, 2.805e-09, 1.957e-09, 1.105e-09] + note: |- + Reaction index: Chemkin #1885; RMG #100126 + PDep reaction: PDepNetwork #1148 + Flux pairs: C#CCCCC(60), C#CCCCC(60); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C#CCCCC(60) <=> [CH2][O](5484) + C#CCCCC(60) # Reaction 1883 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.75, -7.956e-06, -5.551e-06, -3.134e-06] + - [26.97, 5.279e-06, 3.683e-06, 2.079e-06] + - [0.5438, -1.366e-07, -9.531e-08, -5.38e-08] + - [0.1508, 2.175e-08, 1.518e-08, 8.567e-09] + - [0.04192, 1.616e-08, 1.128e-08, 6.366e-09] + - [0.01313, 2.908e-09, 2.029e-09, 1.146e-09] + note: |- + Reaction index: Chemkin #1886; RMG #103799 + PDep reaction: PDepNetwork #1146 + Flux pairs: C#CCCCC(60), C#CCCCC(60); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(70) <=> [CH2][O](5484) + C7H8O(70) # Reaction 1884 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.29, -9.141e-06, -6.378e-06, -3.601e-06] + - [25.29, 6.154e-06, 4.294e-06, 2.424e-06] + - [0.5569, -1.738e-07, -1.213e-07, -6.845e-08] + - [0.1586, 1.594e-08, 1.112e-08, 6.278e-09] + - [0.03953, 1.956e-08, 1.365e-08, 7.706e-09] + - [0.01173, 4.35e-09, 3.035e-09, 1.714e-09] + note: |- + Reaction index: Chemkin #1887; RMG #104072 + PDep reaction: PDepNetwork #1949 + Flux pairs: C7H8O(70), C7H8O(70); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8(157) <=> [CH2][O](5484) + C6H8(154) # Reaction 1885 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.16, -5.349e-03, -3.72e-03, -2.086e-03] + - [31.74, 3.042e-03, 2.111e-03, 1.179e-03] + - [0.1749, 1.017e-04, 7.255e-05, 4.268e-05] + - [0.04922, 3.077e-04, 2.136e-04, 1.194e-04] + - [0.01444, 6.699e-05, 4.679e-05, 2.646e-05] + - [4.561e-03, 2.06e-06, 1.501e-06, 9.176e-07] + note: |- + Reaction index: Chemkin #1888; RMG #105677 + PDep reaction: PDepNetwork #2228 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(70) <=> [CH2][O](5484) + C7H8O(70) # Reaction 1886 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.87, -9.059e-06, -6.321e-06, -3.568e-06] + - [27.0, 6.093e-06, 4.251e-06, 2.4e-06] + - [0.5798, -1.721e-07, -1.201e-07, -6.78e-08] + - [0.1398, 1.571e-08, 1.096e-08, 6.188e-09] + - [0.03857, 1.887e-08, 1.316e-08, 7.432e-09] + - [0.01311, 3.907e-09, 2.726e-09, 1.539e-09] + note: |- + Reaction index: Chemkin #1889; RMG #105829 + PDep reaction: PDepNetwork #1947 + Flux pairs: C7H8O(70), C7H8O(70); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(70) <=> [CH2][O](5484) + C7H8O(70) # Reaction 1887 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.45, -8.901e-06, -6.21e-06, -3.506e-06] + - [26.23, 5.993e-06, 4.182e-06, 2.361e-06] + - [0.585, -1.636e-07, -1.142e-07, -6.445e-08] + - [0.1273, 1.932e-08, 1.348e-08, 7.612e-09] + - [0.03094, 2.085e-08, 1.455e-08, 8.211e-09] + - [0.01413, 5.174e-09, 3.61e-09, 2.038e-09] + note: |- + Reaction index: Chemkin #1890; RMG #106190 + PDep reaction: PDepNetwork #1945 + Flux pairs: C7H8O(70), C7H8O(70); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8(157) <=> [CH2][O](5484) + C6H8(154) # Reaction 1888 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.95, -0.02832, -0.01939, -0.01055] + - [31.74, 0.01667, 0.0113, 6.015e-03] + - [0.1711, 1.819e-04, 1.806e-04, 1.585e-04] + - [0.03316, 2.099e-03, 1.419e-03, 7.527e-04] + - [-5.372e-03, 7.394e-04, 5.1e-04, 2.813e-04] + - [-7.645e-03, 1.292e-04, 9.098e-05, 5.224e-05] + note: |- + Reaction index: Chemkin #1891; RMG #106461 + PDep reaction: PDepNetwork #2227 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8(157) <=> [CH2][O](5484) + C6H8(157) # Reaction 1889 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.36, -7.709e-06, -5.379e-06, -3.037e-06] + - [27.18, 5.117e-06, 3.571e-06, 2.016e-06] + - [0.5515, -1.329e-07, -9.276e-08, -5.236e-08] + - [0.1352, 2.065e-08, 1.441e-08, 8.134e-09] + - [0.04072, 1.556e-08, 1.086e-08, 6.13e-09] + - [0.0142, 2.76e-09, 1.926e-09, 1.087e-09] + note: |- + Reaction index: Chemkin #1892; RMG #106786 + PDep reaction: PDepNetwork #2226 + Flux pairs: C6H8(157), C6H8(157); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8(157) <=> [CH2][O](5484) + C6H8(154) # Reaction 1890 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.11, -7.71e-06, -5.379e-06, -3.037e-06] + - [32.09, 5.117e-06, 3.571e-06, 2.016e-06] + - [0.2779, -1.33e-07, -9.277e-08, -5.236e-08] + - [0.08532, 2.066e-08, 1.442e-08, 8.139e-09] + - [0.02678, 1.557e-08, 1.087e-08, 6.135e-09] + - [8.83e-03, 2.767e-09, 1.931e-09, 1.09e-09] + note: |- + Reaction index: Chemkin #1893; RMG #106788 + PDep reaction: PDepNetwork #2226 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8(157) <=> [CH2][O](5484) + C6H8(154) # Reaction 1891 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.55, -2.596e-06, -1.811e-06, -1.023e-06] + - [31.74, 1.726e-06, 1.204e-06, 6.798e-07] + - [0.1934, -4.531e-08, -3.162e-08, -1.785e-08] + - [0.08616, 6.725e-09, 4.693e-09, 2.649e-09] + - [0.0337, 5.26e-09, 3.671e-09, 2.072e-09] + - [0.01145, 9.401e-10, 6.56e-10, 3.704e-10] + note: |- + Reaction index: Chemkin #1894; RMG #107259 + PDep reaction: PDepNetwork #2225 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8(157) <=> [CH2][O](5484) + C6H8(157) # Reaction 1892 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.97, -2.596e-06, -1.811e-06, -1.023e-06] + - [25.37, 1.726e-06, 1.204e-06, 6.798e-07] + - [0.4989, -4.532e-08, -3.162e-08, -1.785e-08] + - [0.1604, 6.725e-09, 4.692e-09, 2.649e-09] + - [0.05405, 5.26e-09, 3.671e-09, 2.072e-09] + - [0.0183, 9.398e-10, 6.557e-10, 3.702e-10] + note: |- + Reaction index: Chemkin #1895; RMG #107292 + PDep reaction: PDepNetwork #2225 + Flux pairs: C6H8(157), C6H8(157); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8(157) <=> [CH2][O](5484) + C6H8(154) # Reaction 1893 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.21, -3.854e-06, -2.69e-06, -1.518e-06] + - [31.97, 2.559e-06, 1.785e-06, 1.008e-06] + - [0.2502, -6.64e-08, -4.633e-08, -2.615e-08] + - [0.08476, 1.038e-08, 7.241e-09, 4.088e-09] + - [0.0294, 7.802e-09, 5.444e-09, 3.073e-09] + - [9.488e-03, 1.389e-09, 9.691e-10, 5.471e-10] + note: |- + Reaction index: Chemkin #1896; RMG #108035 + PDep reaction: PDepNetwork #2224 + Flux pairs: C6H8(157), C6H8(154); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C6H8(157) <=> [CH2][O](5484) + C6H8(157) # Reaction 1894 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.63, -3.855e-06, -2.69e-06, -1.518e-06] + - [25.76, 2.559e-06, 1.786e-06, 1.008e-06] + - [0.551, -6.645e-08, -4.636e-08, -2.617e-08] + - [0.1447, 1.036e-08, 7.231e-09, 4.082e-09] + - [0.04539, 7.793e-09, 5.437e-09, 3.07e-09] + - [0.01589, 1.381e-09, 9.637e-10, 5.441e-10] + note: |- + Reaction index: Chemkin #1897; RMG #108058 + PDep reaction: PDepNetwork #2224 + Flux pairs: C6H8(157), C6H8(157); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H6O(24544) <=> [CH2][O](5484) + C5H6O(24544) # Reaction 1895 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.39, -7.863e-06, -5.486e-06, -3.097e-06] + - [26.15, 5.244e-06, 3.659e-06, 2.066e-06] + - [0.5098, -1.409e-07, -9.83e-08, -5.549e-08] + - [0.08386, 1.86e-08, 1.298e-08, 7.326e-09] + - [0.02649, 1.612e-08, 1.125e-08, 6.351e-09] + - [0.02343, 3.013e-09, 2.102e-09, 1.187e-09] + note: |- + Reaction index: Chemkin #1898; RMG #110182 + PDep reaction: PDepNetwork #3030 + Flux pairs: C5H6O(24544), C5H6O(24544); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H6O(24544) <=> [CH2][O](5484) + C5H6O(24544) # Reaction 1896 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.24, -4.973e-06, -3.47e-06, -1.959e-06] + - [25.26, 3.484e-06, 2.431e-06, 1.372e-06] + - [0.4893, -9.704e-08, -6.771e-08, -3.822e-08] + - [0.1269, 4.506e-09, 3.144e-09, 1.775e-09] + - [0.03021, 7.944e-09, 5.543e-09, 3.129e-09] + - [8.84e-03, 1.108e-09, 7.732e-10, 4.365e-10] + note: |- + Reaction index: Chemkin #1899; RMG #110736 + PDep reaction: PDepNetwork #3029 + Flux pairs: C5H6O(24544), C5H6O(24544); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H6O(24544) <=> [CH2][O](5484) + C5H6O(24544) # Reaction 1897 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.89, -2.429e-06, -1.695e-06, -9.569e-07] + - [26.92, 1.554e-06, 1.084e-06, 6.12e-07] + - [0.452, 3.575e-09, 2.495e-09, 1.409e-09] + - [0.1362, -3.191e-09, -2.226e-09, -1.257e-09] + - [0.02817, 6.904e-09, 4.817e-09, 2.72e-09] + - [5.346e-03, 1.39e-09, 9.7e-10, 5.476e-10] + note: |- + Reaction index: Chemkin #1900; RMG #111012 + PDep reaction: PDepNetwork #3028 + Flux pairs: C5H6O(24544), C5H6O(24544); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H6O(24544) <=> [CH2][O](5484) + C5H6O(24544) # Reaction 1898 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.77, -8.377e-06, -5.845e-06, -3.3e-06] + - [28.78, 5.608e-06, 3.913e-06, 2.209e-06] + - [0.4081, -1.542e-07, -1.076e-07, -6.072e-08] + - [0.09273, 1.762e-08, 1.229e-08, 6.938e-09] + - [0.01696, 1.736e-08, 1.211e-08, 6.838e-09] + - [3.054e-03, 3.412e-09, 2.381e-09, 1.344e-09] + note: |- + Reaction index: Chemkin #1901; RMG #111049 + PDep reaction: PDepNetwork #3027 + Flux pairs: C5H6O(24544), C5H6O(24544); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + cC6H8-13(156) <=> [CH2][O](5484) + cC6H8-13(156) # Reaction 1899 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.98, -0.3476, -0.1879, -0.06019] + - [25.27, 0.2394, 0.1128, 0.02056] + - [0.3572, 0.05479, 0.03536, 0.01557] + - [0.03652, 9.814e-03, 8.89e-03, 6.283e-03] + - [-0.01821, 2.474e-04, 1.301e-03, 1.755e-03] + - [-0.01691, -1.157e-03, -4.054e-04, 2.061e-04] + note: |- + Reaction index: Chemkin #1902; RMG #117934 + PDep reaction: PDepNetwork #2214 + Flux pairs: cC6H8-13(156), cC6H8-13(156); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + cC6H8-13(156) <=> [CH2][O](5484) + cC6H8-13(156) # Reaction 1900 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.07, -0.4207, -0.2148, -0.05865] + - [26.42, 0.2702, 0.1184, 0.01464] + - [0.2129, 0.09266, 0.05234, 0.01736] + - [-0.08003, 0.02659, 0.01902, 9.954e-03] + - [-0.06546, 2.7e-03, 4.055e-03, 3.858e-03] + - [-0.0269, -3.97e-03, -1.303e-03, 6.004e-04] + note: |- + Reaction index: Chemkin #1903; RMG #118015 + PDep reaction: PDepNetwork #2213 + Flux pairs: cC6H8-13(156), cC6H8-13(156); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C2H3CHO(150) <=> [CH2][O](5484) + C2H3CHO(150) # Reaction 1901 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-26.08, -7.747e-06, -5.405e-06, -3.052e-06] + - [27.78, 5.191e-06, 3.622e-06, 2.045e-06] + - [0.3851, -1.204e-07, -8.404e-08, -4.744e-08] + - [0.1065, 2.756e-08, 1.923e-08, 1.086e-08] + - [0.03248, 1.909e-08, 1.332e-08, 7.521e-09] + - [-3.341e-03, 4.076e-09, 2.844e-09, 1.606e-09] + note: |- + Reaction index: Chemkin #1904; RMG #118196 + PDep reaction: PDepNetwork #2158 + Flux pairs: C2H3CHO(150), C2H3CHO(150); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C2H3CHO(150) <=> [CH2][O](5484) + C2H3CHO(150) # Reaction 1902 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.19, -3.469e-06, -2.42e-06, -1.366e-06] + - [26.47, 2.287e-06, 1.596e-06, 9.01e-07] + - [0.4812, -5.38e-08, -3.754e-08, -2.119e-08] + - [0.1306, 1.214e-08, 8.47e-09, 4.782e-09] + - [0.02381, 7.63e-09, 5.324e-09, 3.006e-09] + - [3.142e-03, 1.627e-09, 1.135e-09, 6.408e-10] + note: |- + Reaction index: Chemkin #1905; RMG #121186 + PDep reaction: PDepNetwork #2161 + Flux pairs: C2H3CHO(150), C2H3CHO(150); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C2H3CHO(150) <=> [CH2][O](5484) + C2H3CHO(150) # Reaction 1903 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.05, -7.298e-06, -5.092e-06, -2.875e-06] + - [25.79, 4.826e-06, 3.368e-06, 1.901e-06] + - [0.4742, -1.221e-07, -8.517e-08, -4.808e-08] + - [0.09895, 2.128e-08, 1.485e-08, 8.384e-09] + - [0.03167, 1.456e-08, 1.016e-08, 5.734e-09] + - [0.01854, 2.48e-09, 1.731e-09, 9.771e-10] + note: |- + Reaction index: Chemkin #1906; RMG #121400 + PDep reaction: PDepNetwork #2160 + Flux pairs: C2H3CHO(150), C2H3CHO(150); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C2H3CHO(150) <=> [CH2][O](5484) + C2H3CHO(150) # Reaction 1904 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.36, -4.404e-06, -3.073e-06, -1.735e-06] + - [25.16, 3.019e-06, 2.107e-06, 1.189e-06] + - [0.4622, -7.792e-08, -5.437e-08, -3.069e-08] + - [0.1357, 7.96e-09, 5.554e-09, 3.135e-09] + - [0.03615, 7.537e-09, 5.259e-09, 2.969e-09] + - [9.476e-03, 1.045e-09, 7.29e-10, 4.116e-10] + note: |- + Reaction index: Chemkin #1907; RMG #121752 + PDep reaction: PDepNetwork #2159 + Flux pairs: C2H3CHO(150), C2H3CHO(150); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(136) <=> [CH2][O](5484) + C7H8O(136) # Reaction 1905 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.78, -9.303e-06, -6.491e-06, -3.665e-06] + - [28.15, 6.27e-06, 4.375e-06, 2.47e-06] + - [0.4794, -1.787e-07, -1.247e-07, -7.037e-08] + - [0.1399, 1.482e-08, 1.034e-08, 5.835e-09] + - [0.03941, 1.949e-08, 1.36e-08, 7.676e-09] + - [0.0112, 4.157e-09, 2.901e-09, 1.638e-09] + note: |- + Reaction index: Chemkin #1908; RMG #124692 + PDep reaction: PDepNetwork #2121 + Flux pairs: C7H8O(136), C7H8O(136); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(136) <=> [CH2][O](5484) + C7H8O(136) # Reaction 1906 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.04, -8.854e-06, -6.178e-06, -3.488e-06] + - [27.95, 6.103e-06, 4.258e-06, 2.404e-06] + - [0.5434, -9.578e-08, -6.683e-08, -3.772e-08] + - [0.09636, 5.473e-08, 3.819e-08, 2.156e-08] + - [0.0106, 3.512e-08, 2.451e-08, 1.384e-08] + - [3.195e-04, 9.247e-09, 6.452e-09, 3.643e-09] + note: |- + Reaction index: Chemkin #1909; RMG #124866 + PDep reaction: PDepNetwork #2120 + Flux pairs: C7H8O(136), C7H8O(136); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(136) <=> [CH2][O](5484) + C7H8O(136) # Reaction 1907 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.69, -0.02456, -0.01685, -9.199e-03] + - [26.44, 0.0196, 0.01332, 7.143e-03] + - [0.5199, -1.85e-04, -5.527e-05, 4.704e-05] + - [0.119, 9.191e-05, 6.227e-05, 3.354e-05] + - [0.0236, 1.396e-04, 9.61e-05, 5.286e-05] + - [3.017e-03, 7.147e-05, 4.985e-05, 2.812e-05] + note: |- + Reaction index: Chemkin #1910; RMG #124979 + PDep reaction: PDepNetwork #2119 + Flux pairs: C7H8O(136), C7H8O(136); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C7H8O(136) <=> [CH2][O](5484) + C7H8O(136) # Reaction 1908 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-27.32, -9.93e-06, -6.929e-06, -3.912e-06] + - [27.79, 6.746e-06, 4.707e-06, 2.657e-06] + - [0.3896, -1.86e-07, -1.298e-07, -7.327e-08] + - [0.1196, 1.865e-08, 1.301e-08, 7.345e-09] + - [0.03191, 2.52e-08, 1.759e-08, 9.929e-09] + - [8.37e-03, 7.22e-09, 5.038e-09, 2.844e-09] + note: |- + Reaction index: Chemkin #1911; RMG #125176 + PDep reaction: PDepNetwork #2118 + Flux pairs: C7H8O(136), C7H8O(136); CH2O(97), [CH2][O](5484); +- equation: O2(16) + C6H6O(1513) <=> [CH2][O](5484) + C5H4O2(1788) # Reaction 1909 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [12.61, -0.01525, -0.0105, -5.773e-03] + - [0.04807, 0.01664, 0.01141, 6.234e-03] + - [-0.01881, -8.237e-04, -5.232e-04, -2.399e-04] + - [-0.01651, -8.973e-04, -6.21e-04, -3.449e-04] + - [-9.281e-03, -1.481e-04, -1.063e-04, -6.326e-05] + - [-5.79e-03, -7.601e-06, -5.952e-06, -4.08e-06] + note: |- + Reaction index: Chemkin #1912; RMG #129482 + PDep reaction: PDepNetwork #3277 + Flux pairs: C6H6O(1513), C5H4O2(1788); O2(16), [CH2][O](5484); +- equation: C6H6O3(30430) <=> [CH2][O](5484) + C5H4O2(1788) # Reaction 1910 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.324, 1.888, -0.07058, -0.03266] + - [5.413, 0.09248, 0.05819, 0.02652] + - [-0.8642, 0.02767, 0.01757, 8.251e-03] + - [-0.3804, 1.82e-03, 1.073e-03, 4.675e-04] + - [-0.07656, -6.75e-03, -4.085e-03, -1.705e-03] + - [0.01531, -5.066e-03, -3.024e-03, -1.238e-03] + note: |- + Reaction index: Chemkin #1913; RMG #129515 + PDep reaction: PDepNetwork #3289 + Flux pairs: C6H6O3(30430), [CH2][O](5484); C6H6O3(30430), C5H4O2(1788); +- equation: C6H6O3(30498) <=> [CH2][O](5484) + C5H4O2(1788) # Reaction 1911 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.476, 1.909, -0.05838, -0.02769] + - [1.612, 0.09178, 0.05812, 0.02689] + - [-0.4363, 0.01137, 7.835e-03, 4.316e-03] + - [-0.1486, -6.669e-03, -4.164e-03, -1.85e-03] + - [-0.02495, -5.884e-03, -3.752e-03, -1.77e-03] + - [1.457e-03, -1.682e-03, -1.105e-03, -5.598e-04] + note: |- + Reaction index: Chemkin #1914; RMG #129630 + PDep reaction: PDepNetwork #3290 + Flux pairs: C6H6O3(30498), [CH2][O](5484); C6H6O3(30498), C5H4O2(1788); +- equation: CH2CO(61) + C2H3CHO(150) <=> C2H3(92) + C3H3O2(118) # Reaction 1912 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-29.23, -7.326e-06, -5.112e-06, -2.886e-06] + - [28.3, 4.904e-06, 3.422e-06, 1.932e-06] + - [0.2509, -1.192e-07, -8.316e-08, -4.695e-08] + - [0.05401, 2.244e-08, 1.566e-08, 8.84e-09] + - [0.01071, 1.573e-08, 1.098e-08, 6.197e-09] + - [1.597e-03, 2.914e-09, 2.033e-09, 1.148e-09] + note: |2- + Reaction index: Chemkin #1915; RMG #130378 + PDep reaction: PDepNetwork #3300 + Flux pairs: [CH2][O](5484), CH2O(97); + [CH2][O](5484)(+M)<=>CH2O(97)(+M) 1.000e+00 0.000 0.000 + TCHEB/ 300.000 2010.000 / + PCHEB/ 0.010 98.692 / + CHEB/ 6 4/ + CHEB/ 9.266e+00 1.045e+00 -3.385e-01 -8.161e-03 / + CHEB/ -1.635e-01 1.811e-01 7.504e-03 -3.366e-02 / + CHEB/ -3.143e-02 2.923e-02 7.009e-03 -4.841e-03 / + CHEB/ -8.937e-03 7.754e-03 2.219e-03 -9.510e-04 / + CHEB/ -3.084e-03 2.606e-03 7.640e-04 -2.719e-04 / + CHEB/ -1.072e-03 8.630e-04 2.859e-04 -7.267e-05 / + Reaction index: Chemkin #1916; RMG #130684 + PDep reaction: PDepNetwork #1380 + Flux pairs: C2H3CHO(150), C3H3O2(118); CH2CO(61), C2H3(92); +- equation: O2(16) + C4H5O(15097) <=> C4H5O3(30145) # Reaction 1913 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.478, -0.1271, -0.3323, 0.01051] + - [-0.976, 1.35, 0.07157, -0.06171] + - [-0.4732, 0.3252, 0.0758, 2.594e-03] + - [-0.08068, 0.07004, 0.01886, 7.348e-03] + - [2.244e-03, -0.01311, 8.333e-03, 3.379e-03] + - [-0.01513, -8.827e-03, -9.798e-04, 6.866e-04] + note: |- + Reaction index: Chemkin #1917; RMG #127844 + PDep reaction: PDepNetwork #3207 + Flux pairs: O2(16), C4H5O3(30145); C4H5O(15097), C4H5O3(30145); +- equation: C4H5O3(30016) <=> C4H5O3(30145) # Reaction 1914 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.875, 0.7499, -0.05227, -0.01347] + - [1.656, 1.124, -0.01446, -0.03939] + - [-0.7125, 0.5565, 0.04644, -0.02362] + - [-0.3627, 0.2044, 0.03253, -3.334e-03] + - [-0.1522, 0.0625, 7.733e-03, 1.753e-03] + - [-0.05964, 0.02455, -5.458e-03, 9.025e-04] + note: |- + Reaction index: Chemkin #1918; RMG #128211 + PDep reaction: PDepNetwork #3273 + Flux pairs: C4H5O3(30016), C4H5O3(30145); +- equation: O2(16) + C4H5O3(30145) <=> C4H5O5(31087) # Reaction 1915 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [11.93, 0.7087, -0.1517, 1.33e-03] + - [-0.7747, 0.7782, -0.07226, -0.04138] + - [-0.2445, 0.1928, 0.03044, -0.0176] + - [-0.03837, 5.154e-03, 0.01891, 1.652e-03] + - [-0.01384, 1.761e-03, 4.459e-03, 1.488e-03] + - [-0.02449, 0.01436, 5.141e-03, -6.603e-04] + note: |- + Reaction index: Chemkin #1919; RMG #131270 + PDep reaction: PDepNetwork #3303 + Flux pairs: O2(16), C4H5O5(31087); C4H5O3(30145), C4H5O5(31087); +- equation: O2(16) + C4H5O(15097) <=> H_rad(19) + C4H4O3(31010) # Reaction 1916 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [0.06586, -0.4512, -0.2497, -0.08645] + - [5.556, 0.3941, 0.2053, 0.05833] + - [0.3413, 0.01766, 0.01441, 9.754e-03] + - [0.09073, -3.91e-03, -4.762e-04, 1.462e-03] + - [7.553e-03, -0.01471, -5.313e-03, 3.964e-04] + - [1.16e-03, 2.25e-03, -1.35e-04, -1.09e-03] + note: |- + Reaction index: Chemkin #1920; RMG #130884 + PDep reaction: PDepNetwork #3207 + Flux pairs: C4H5O(15097), C4H4O3(31010); O2(16), H_rad(19); +- equation: C4H5O3(30016) <=> H_rad(19) + C4H4O3(31010) # Reaction 1917 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.652, 1.472, -0.2861, -0.09384] + - [10.01, 0.4028, 0.2072, 0.05623] + - [0.04252, 0.06348, 0.03517, 0.01318] + - [-0.08934, 8.123e-03, 5.163e-03, 2.736e-03] + - [-0.0663, -0.02124, -6.81e-03, 1.491e-03] + - [-2.677e-03, -1.116e-04, -8.0e-04, -8.552e-04] + note: |- + Reaction index: Chemkin #1921; RMG #130901 + PDep reaction: PDepNetwork #3273 + Flux pairs: C4H5O3(30016), H_rad(19); C4H5O3(30016), C4H4O3(31010); +- equation: C4H5O3(30145) <=> H_rad(19) + C4H4O3(31010) # Reaction 1918 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-8.971, 1.656, -0.1815, -0.05496] + - [14.95, 0.1974, 0.09678, 0.02164] + - [0.07782, 0.06137, 0.03018, 7.584e-03] + - [0.04579, -3.087e-03, -4.698e-04, 1.117e-03] + - [0.04777, -0.02103, -7.889e-03, 1.929e-04] + - [-7.245e-03, 6.77e-03, 2.553e-03, -9.376e-05] + note: |- + Reaction index: Chemkin #1922; RMG #130906 + PDep reaction: PDepNetwork #3301 + Flux pairs: C4H5O3(30145), H_rad(19); C4H5O3(30145), C4H4O3(31010); +- equation: O2(16) + C4H5O3(30145) <=> hydroperoxyl(17) + C4H4O3(31010) # Reaction 1919 + rate-constant: {A: 3.778032e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1923; RMG #131186 + Template reaction: Disproportionation + Flux pairs: C4H5O3(30145), C4H4O3(31010); O2(16), hydroperoxyl(17); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 4.0 +- equation: O2(16) + C4H5O3(30145) <=> hydroperoxyl(17) + C4H4O3(31010) # Reaction 1920 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.08, -0.6459, -0.2331, -0.02442] + - [3.211, 0.532, 0.1137, -0.04147] + - [0.2943, -0.04637, 0.0183, 0.01693] + - [0.08226, -0.04844, -0.01726, 2.349e-03] + - [0.04137, 0.01354, -2.608e-05, -3.051e-03] + - [0.01737, 0.02193, 9.747e-03, 1.072e-03] + note: |- + Reaction index: Chemkin #1924; RMG #131275 + PDep reaction: PDepNetwork #3303 + Flux pairs: C4H5O3(30145), C4H4O3(31010); O2(16), hydroperoxyl(17); +- equation: C4H5O5(31087) <=> hydroperoxyl(17) + C4H4O3(31010) # Reaction 1921 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-1.018, 1.22, -0.2565, -0.01271] + - [8.807, 0.5323, 0.088, -0.05263] + - [-0.04369, 0.02366, 0.03494, 9.363e-03] + - [0.031, -0.02317, -3.096e-03, 5.027e-03] + - [-0.01231, 0.01467, 8.885e-04, -1.839e-03] + - [-0.0357, 0.02145, 7.715e-03, -1.616e-04] + note: |- + Reaction index: Chemkin #1925; RMG #131294 + PDep reaction: PDepNetwork #3304 + Flux pairs: C4H5O5(31087), hydroperoxyl(17); C4H5O5(31087), C4H4O3(31010); +- equation: C4H5O3(30145) + 2BF_radical_2(6) <=> C4H4O3(31010) + 2BF(1) # Reaction 1922 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1926; RMG #131577 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_2(6), 2BF(1); C4H5O3(30145), C4H4O3(31010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(30145) + 2BF_radical_1(4) <=> C4H4O3(31010) + 2BF(1) # Reaction 1923 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1927; RMG #131581 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_1(4), 2BF(1); C4H5O3(30145), C4H4O3(31010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(30145) + 2BF_radical_3(8) <=> C4H4O3(31010) + 2BF(1) # Reaction 1924 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1928; RMG #131585 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_3(8), 2BF(1); C4H5O3(30145), C4H4O3(31010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(30145) + 2BF_radical_0(2) <=> C4H4O3(31010) + 2BF(1) # Reaction 1925 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1929; RMG #131589 + Template reaction: Disproportionation + Flux pairs: 2BF_radical_0(2), 2BF(1); C4H5O3(30145), C4H4O3(31010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(30145) + C8H11O(10) <=> C4H4O3(31010) + 2BF(1) # Reaction 1926 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1930; RMG #131593 + Template reaction: Disproportionation + Flux pairs: C8H11O(10), 2BF(1); C4H5O3(30145), C4H4O3(31010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(30145) + C8H11O(12) <=> C4H4O3(31010) + 2BF(1) # Reaction 1927 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1931; RMG #131597 + Template reaction: Disproportionation + Flux pairs: C8H11O(12), 2BF(1); C4H5O3(30145), C4H4O3(31010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: C4H5O3(30145) + C8H11O(14) <=> C4H4O3(31010) + 2BF(1) # Reaction 1928 + rate-constant: {A: 2.71284e+10, b: 0.47, Ea: 0.0} + note: |- + Reaction index: Chemkin #1932; RMG #131601 + Template reaction: Disproportionation + Flux pairs: C8H11O(14), 2BF(1); C4H5O3(30145), C4H4O3(31010); + Estimated from node Root_Ext-1R!H-R_N-4R->O + Multiplied by reaction path degeneracy 2.0 +- equation: hydroperoxyl(17) + C4H5O3(30145) <=> H2O2(124) + C4H4O3(31010) # Reaction 1929 + rate-constant: {A: 1.889016e+10, b: 0.509, Ea: 0.0} + note: |- + Reaction index: Chemkin #1933; RMG #131674 + Template reaction: Disproportionation + Flux pairs: C4H5O3(30145), C4H4O3(31010); hydroperoxyl(17), H2O2(124); + Estimated from node Root_Ext-1R!H-R + Multiplied by reaction path degeneracy 2.0 +- equation: C4H4O3(31010) <=> C4H4O3(31194) # Reaction 1930 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.991, 3.523, -0.04367, 0.01846] + - [1.958, 0.09191, -0.1585, -0.04517] + - [-0.04665, 0.2753, 0.07762, -0.03737] + - [-0.3187, 0.01531, 0.07539, 0.03506] + - [-0.2252, -0.06654, -0.01718, 0.01866] + - [-0.07638, -8.471e-03, -0.02226, -0.01196] + note: |- + Reaction index: Chemkin #1934; RMG #131676 + PDep reaction: PDepNetwork #3328 + Flux pairs: C4H4O3(31010), C4H4O3(31194); +- equation: C4H4O3(31010) <=> C4H4O3(31211) # Reaction 1931 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.29, 2.737, -0.1941, 0.03308] + - [0.1915, 0.6437, -0.05629, -0.05002] + - [-0.5096, 0.2001, 0.02956, -0.0295] + - [-0.2381, 0.02121, 0.02759, -2.089e-03] + - [-0.127, -5.298e-03, 8.542e-03, 6.257e-03] + - [-0.06023, 7.861e-04, 1.277e-03, 3.557e-03] + note: |- + Reaction index: Chemkin #1935; RMG #131696 + PDep reaction: PDepNetwork #3328 + Flux pairs: C4H4O3(31010), C4H4O3(31211); +- equation: C4H4O3(31194) <=> C4H4O3(31211) # Reaction 1932 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.605, 2.932, -0.1492, 0.03635] + - [-2.169, 0.7997, 0.03802, -0.03391] + - [-0.9049, 0.1594, 0.06255, -8.205e-03] + - [-0.3097, -0.01995, 0.01583, 4.192e-03] + - [-0.1098, -4.55e-03, -2.458e-03, 1.484e-03] + - [-0.05587, 0.01185, -2.124e-04, -5.059e-04] + note: |- + Reaction index: Chemkin #1936; RMG #131836 + PDep reaction: PDepNetwork #3337 + Flux pairs: C4H4O3(31194), C4H4O3(31211); +- equation: C4H4O3(31294) <=> C4H4O3(31211) # Reaction 1933 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.522, 1.401, -0.3036, 8.954e-03] + - [-0.3311, 1.029, -0.01441, -0.04237] + - [-0.5068, 0.2218, 0.0153, 0.01813] + - [-0.3604, 1.552e-03, -1.549e-03, 0.01006] + - [-0.2032, -0.01646, 3.594e-03, -2.482e-03] + - [-0.1029, -2.941e-03, 6.043e-03, -1.982e-03] + note: |- + Reaction index: Chemkin #1937; RMG #132989 + PDep reaction: PDepNetwork #3345 + Flux pairs: C4H4O3(31294), C4H4O3(31211); +- equation: C4H4O3(31332) <=> C4H4O3(31211) # Reaction 1934 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.967, 0.995, -0.2741, 0.02307] + - [3.819, 0.8906, -0.0254, -0.04873] + - [-0.3521, 0.2646, 0.0133, -7.121e-03] + - [-0.1196, 0.03969, 2.569e-04, 0.01331] + - [-0.1343, -7.173e-03, -8.15e-03, 6.921e-03] + - [-0.1277, -3.176e-03, -3.795e-03, -3.236e-04] + note: |- + Reaction index: Chemkin #1938; RMG #133094 + PDep reaction: PDepNetwork #3346 + Flux pairs: C4H4O3(31332), C4H4O3(31211); +- equation: C4H4O3(31294) <=> C4H4O3(31332) # Reaction 1935 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.611, 2.895, 0.1004, -3.912e-03] + - [-0.3561, 0.06254, -0.2103, 0.01041] + - [0.03161, 0.5263, -0.01428, -0.04202] + - [-0.1336, 0.2026, 0.05391, 1.292e-03] + - [-0.1454, -0.01302, -8.051e-04, -9.598e-04] + - [-0.07853, -0.03017, -0.01683, -8.28e-03] + note: |- + Reaction index: Chemkin #1939; RMG #132505 + PDep reaction: PDepNetwork #3345 + Flux pairs: C4H4O3(31294), C4H4O3(31332); +- equation: C4H4O3(31010) <=> C4H4O3(31267) # Reaction 1936 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.331, 2.29, -0.4006, -0.02507] + - [0.1158, 0.6687, -6.947e-03, -0.02723] + - [-0.8219, 0.1761, 0.02895, -0.02113] + - [-0.4316, 0.02126, 0.02206, -3.745e-03] + - [-0.1588, 1.701e-03, 4.998e-03, 2.985e-03] + - [-0.01609, 6.976e-03, 1.122e-06, 1.653e-03] + note: |- + Reaction index: Chemkin #1940; RMG #131905 + PDep reaction: PDepNetwork #3328 + Flux pairs: C4H4O3(31010), C4H4O3(31267); +- equation: C4H4O3(31194) <=> C4H4O3(31267) # Reaction 1937 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.704, 2.502, -0.3501, -0.02293] + - [-2.1, 0.8071, 0.06216, -0.01866] + - [-1.101, 0.1141, 0.04586, -7.11e-03] + - [-0.4477, -0.03013, 0.01381, 3.853e-03] + - [-0.1272, -8.288e-03, -1.075e-03, 2.993e-03] + - [-0.01604, 8.488e-03, -5.938e-04, 4.332e-04] + note: |- + Reaction index: Chemkin #1941; RMG #131952 + PDep reaction: PDepNetwork #3337 + Flux pairs: C4H4O3(31194), C4H4O3(31267); +- equation: C4H4O3(31211) <=> C4H4O3(31267) # Reaction 1938 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.885, 0.5608, -0.1424, 0.01009] + - [4.194, 0.7528, -0.1351, -0.01648] + - [-0.4766, 0.2802, -5.336e-03, -0.01836] + - [-0.2258, 0.0477, 0.01709, -8.524e-04] + - [-0.1108, -1.721e-03, 1.366e-03, 5.448e-03] + - [-0.06038, 3.151e-03, -6.272e-03, 2.466e-03] + note: |- + Reaction index: Chemkin #1942; RMG #132006 + PDep reaction: PDepNetwork #3338 + Flux pairs: C4H4O3(31211), C4H4O3(31267); +- equation: C4H4O3(31294) <=> C4H4O3(31267) # Reaction 1939 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.487, 2.326, -0.03087, -5.357e-03] + - [-1.061, 0.431, -0.01798, 1.425e-03] + - [-0.5641, 0.2752, -0.01845, -1.452e-03] + - [-0.3033, 0.1326, -1.72e-03, -9.369e-03] + - [-0.1303, 0.03747, 5.903e-03, -7.301e-03] + - [-0.03658, -1.079e-03, 2.373e-03, -1.964e-03] + note: |- + Reaction index: Chemkin #1943; RMG #132502 + PDep reaction: PDepNetwork #3345 + Flux pairs: C4H4O3(31294), C4H4O3(31267); +- equation: C4H4O3(31332) <=> C4H4O3(31267) # Reaction 1940 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.463, 2.101, -0.03314, -0.01132] + - [3.041, 0.2143, 0.02853, 5.42e-03] + - [-0.6596, 0.1339, -9.943e-03, -2.239e-03] + - [-0.1797, 0.0909, -4.378e-03, -2.112e-03] + - [-0.07439, 0.0467, 3.768e-04, -1.372e-03] + - [-0.05014, 0.01672, 8.117e-04, -4.442e-04] + note: |- + Reaction index: Chemkin #1944; RMG #132754 + PDep reaction: PDepNetwork #3346 + Flux pairs: C4H4O3(31332), C4H4O3(31267); +- equation: C4H4O3(31010) <=> C4H4O3(31294) # Reaction 1941 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.746, 2.475, -0.3724, -0.0326] + - [0.9747, 0.8732, 0.03861, -0.03823] + - [-0.4612, 0.1968, 0.05116, -0.01907] + - [-0.3622, -0.0227, 0.0263, 5.234e-03] + - [-0.1878, -0.03024, 2.81e-03, 9.246e-03] + - [-0.06206, -1.9e-03, -1.631e-03, 3.125e-03] + note: |- + Reaction index: Chemkin #1945; RMG #132843 + PDep reaction: PDepNetwork #3328 + Flux pairs: C4H4O3(31010), C4H4O3(31294); +- equation: C4H4O3(31010) <=> C4H4O3(31332) # Reaction 1942 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.195, 2.388, -0.3855, -0.02944] + - [0.7417, 0.7906, 0.01782, -0.03403] + - [-0.3954, 0.2067, 0.04192, -0.02169] + - [-0.2501, 8.8e-03, 0.02559, -2.157e-04] + - [-0.1483, -0.01477, 4.703e-03, 6.285e-03] + - [-0.07026, -1.265e-03, -4.86e-04, 3.094e-03] + note: |- + Reaction index: Chemkin #1946; RMG #132844 + PDep reaction: PDepNetwork #3328 + Flux pairs: C4H4O3(31010), C4H4O3(31332); +- equation: C4H4O3(31194) <=> C4H4O3(31294) # Reaction 1943 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.09, 2.73, -0.3048, -0.02732] + - [-1.555, 0.9738, 0.1222, -0.02102] + - [-0.9559, 0.1125, 0.0568, -2.456e-03] + - [-0.4048, -0.03918, 0.01003, 5.755e-03] + - [-0.1241, -6.02e-03, -1.155e-03, 3.238e-03] + - [-0.03507, 7.908e-03, 6.884e-04, 1.01e-03] + note: |- + Reaction index: Chemkin #1947; RMG #132916 + PDep reaction: PDepNetwork #3337 + Flux pairs: C4H4O3(31194), C4H4O3(31294); +- equation: C4H4O3(31194) <=> C4H4O3(31332) # Reaction 1944 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [5.55, 2.617, -0.3265, -0.02496] + - [-1.627, 0.9062, 0.0951, -0.02028] + - [-0.7999, 0.1272, 0.05454, -5.435e-03] + - [-0.3031, -0.02852, 0.01345, 4.503e-03] + - [-0.1152, -4.229e-03, -6.401e-04, 2.891e-03] + - [-0.06258, 0.01007, 3.69e-04, 5.914e-04] + note: |- + Reaction index: Chemkin #1948; RMG #132917 + PDep reaction: PDepNetwork #3337 + Flux pairs: C4H4O3(31194), C4H4O3(31332); +- equation: O2(16) + C4H4O3(31267) <=> O2(16) + C4H4O3(31294) # Reaction 1945 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-36.38, -7.494e-06, -5.229e-06, -2.952e-06] + - [35.6, 5.007e-06, 3.494e-06, 1.973e-06] + - [-0.06197, -1.365e-07, -9.521e-08, -5.374e-08] + - [-0.07194, 1.669e-08, 1.164e-08, 6.573e-09] + - [-0.01962, 1.543e-08, 1.077e-08, 6.078e-09] + - [-5.792e-03, 2.923e-09, 2.04e-09, 1.151e-09] + note: |- + Reaction index: Chemkin #1949; RMG #133510 + PDep reaction: PDepNetwork #3355 + Flux pairs: C4H4O3(31267), C4H4O3(31294); O2(16), O2(16); +- equation: CH2O(97) + C2H3CHO(150) <=> CH3O2(42) + C3H3(146) # Reaction 1946 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-50.31, -1.268e-08, -8.845e-09, -4.994e-09] + - [41.18, 8.297e-09, 5.79e-09, 3.269e-09] + - [-0.03929, -1.166e-10, -8.134e-11, -4.593e-11] + - [-0.1033, 1.891e-09, 1.319e-09, 7.449e-10] + - [-0.04479, 1.9e-09, 1.326e-09, 7.484e-10] + - [-3.239e-03, 6.668e-10, 4.653e-10, 2.627e-10] + note: |- + Reaction index: Chemkin #1950; RMG #133560 + PDep reaction: PDepNetwork #2169 + Flux pairs: C2H3CHO(150), C3H3(146); CH2O(97), CH3O2(42); +- equation: CH2CO(61) + C2H3CHO(150) <=> HCO(149) + C4H5O(15097) # Reaction 1947 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.37, -7.444e-06, -5.194e-06, -2.932e-06] + - [18.99, 4.943e-06, 3.449e-06, 1.947e-06] + - [0.5033, -1.29e-07, -8.997e-08, -5.079e-08] + - [0.1179, 1.976e-08, 1.379e-08, 7.785e-09] + - [0.02875, 1.505e-08, 1.05e-08, 5.928e-09] + - [7.712e-03, 2.668e-09, 1.861e-09, 1.051e-09] + note: |- + Reaction index: Chemkin #1951; RMG #133789 + PDep reaction: PDepNetwork #1374 + Flux pairs: C2H3CHO(150), C4H5O(15097); CH2CO(61), HCO(149); +- equation: CH2CO(61) + C2H3CHO(150) <=> H_rad(19) + C5H5O2(29889) # Reaction 1948 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-20.89, -3.992e-06, -2.785e-06, -1.573e-06] + - [21.15, 2.669e-06, 1.862e-06, 1.051e-06] + - [0.5495, -7.151e-08, -4.99e-08, -2.817e-08] + - [0.1403, 9.637e-09, 6.724e-09, 3.796e-09] + - [0.03371, 8.664e-09, 6.045e-09, 3.413e-09] + - [8.064e-03, 1.83e-09, 1.277e-09, 7.211e-10] + note: |- + Reaction index: Chemkin #1952; RMG #133959 + PDep reaction: PDepNetwork #1373 + Flux pairs: C2H3CHO(150), C5H5O2(29889); CH2CO(61), H_rad(19); +- equation: C5H4O2(30660) <=> C5H4O2(1788) # Reaction 1949 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.056, 2.465, -0.04365, 6.987e-04] + - [-1.812, 0.7567, -0.05065, -3.523e-03] + - [-1.015, 0.3978, 8.1e-03, -6.83e-03] + - [-0.5215, 0.1093, 0.02762, -1.782e-03] + - [-0.2129, -0.01453, 0.01323, 3.037e-03] + - [-0.06015, -0.0299, -1.852e-03, 2.376e-03] + note: |- + Reaction index: Chemkin #1953; RMG #142771 + PDep reaction: PDepNetwork #3602 + Flux pairs: C5H4O2(30660), C5H4O2(1788); +- equation: O2(16) + C5H4O2(1788) <=> O2(16) + C5H4O2(30660) # Reaction 1950 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.01, -8.509e-06, -5.937e-06, -3.352e-06] + - [38.4, 5.767e-06, 4.024e-06, 2.272e-06] + - [0.2842, -1.427e-07, -9.954e-08, -5.619e-08] + - [0.04948, 2.652e-08, 1.851e-08, 1.045e-08] + - [1.234e-03, 2.56e-08, 1.786e-08, 1.008e-08] + - [-2.321e-03, 7.859e-09, 5.484e-09, 3.096e-09] + note: |- + Reaction index: Chemkin #1954; RMG #130072 + PDep reaction: PDepNetwork #3299 + Flux pairs: C5H4O2(1788), C5H4O2(30660); O2(16), O2(16); +- equation: C5H4O2(1788) <=> O(73) + C5H4O(1985) # Reaction 1951 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-46.38, 1.998, -1.686e-03, -9.474e-04] + - [42.46, 2.983e-03, 2.075e-03, 1.165e-03] + - [-0.36, -7.253e-04, -5.033e-04, -2.81e-04] + - [-0.1281, -7.754e-05, -5.476e-05, -3.164e-05] + - [-7.132e-03, -2.854e-06, -1.961e-06, -1.074e-06] + - [0.02095, 1.436e-05, 1.002e-05, 5.661e-06] + note: |- + Reaction index: Chemkin #1955; RMG #134054 + PDep reaction: PDepNetwork #3291 + Flux pairs: C5H4O2(1788), O(73); C5H4O2(1788), C5H4O(1985); +- equation: CH2O(97) + C5H4O2(1788) <=> [CH2][O](5484) + C5H4O2(1788) # Reaction 1952 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-21.78, -0.1099, -0.06735, -0.02924] + - [25.71, 0.1316, 0.07917, 0.03288] + - [0.3183, -8.077e-03, -2.967e-03, 6.718e-04] + - [0.08463, -0.01456, -9.113e-03, -4.092e-03] + - [6.877e-03, -2.545e-03, -1.938e-03, -1.221e-03] + - [-6.108e-03, 2.122e-03, 1.233e-03, 4.555e-04] + note: |- + Reaction index: Chemkin #1956; RMG #135906 + PDep reaction: PDepNetwork #3462 + Flux pairs: C5H4O2(1788), C5H4O2(1788); CH2O(97), [CH2][O](5484); +- equation: C2H4(30) + C5H4O2(1788) <=> HCO(149) + C6H7O(36) # Reaction 1953 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.96, -0.3106, -0.1643, -0.04976] + - [26.24, 0.2653, 0.129, 0.02884] + - [-0.1498, 0.04605, 0.03135, 0.01516] + - [-0.09519, -3.453e-03, 9.713e-04, 3.078e-03] + - [-0.03398, -5.957e-03, -3.046e-03, -6.273e-04] + - [-6.283e-03, -2.782e-03, -1.827e-03, -8.271e-04] + note: |- + Reaction index: Chemkin #1957; RMG #136360 + PDep reaction: PDepNetwork #3382 + Flux pairs: C5H4O2(1788), C6H7O(36); C2H4(30), HCO(149); +- equation: C6H6O(1513) <=> C2H2O(80) + VA(179) # Reaction 1954 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-42.75, 1.866, -0.07784, -0.0307] + - [38.7, -0.1684, -0.09638, -0.03661] + - [-1.214, 5.195e-03, 4.799e-03, 3.527e-03] + - [-0.4633, 0.08006, 0.04417, 0.01527] + - [-0.04168, 0.04918, 0.02325, 4.528e-03] + - [-0.05574, 6.885e-03, 8.231e-04, -2.155e-03] + note: |- + Reaction index: Chemkin #1958; RMG #138352 + PDep reaction: PDepNetwork #3274 + Flux pairs: C6H6O(1513), C2H2O(80); C6H6O(1513), VA(179); +- equation: CH2O(97) + C5H4O2(1788) <=> [CH2][O](5484) + C5H4O2(1788) # Reaction 1955 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-25.05, -7.866e-06, -5.488e-06, -3.098e-06] + - [26.54, 5.096e-06, 3.556e-06, 2.008e-06] + - [0.5048, -4.982e-09, -3.472e-09, -1.955e-09] + - [0.1235, 3.977e-09, 2.775e-09, 1.567e-09] + - [0.02679, 2.458e-08, 1.715e-08, 9.681e-09] + - [5.849e-03, 8.24e-09, 5.749e-09, 3.246e-09] + note: |- + Reaction index: Chemkin #1959; RMG #139162 + PDep reaction: PDepNetwork #3467 + Flux pairs: C5H4O2(1788), C5H4O2(1788); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H4O2(1788) <=> [CH2][O](5484) + C5H4O2(1788) # Reaction 1956 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.94, -8.987e-03, -6.2e-03, -3.424e-03] + - [26.18, 9.496e-03, 6.536e-03, 3.592e-03] + - [0.2491, 1.223e-05, 2.248e-05, 2.769e-05] + - [8.294e-04, -5.544e-04, -3.797e-04, -2.066e-04] + - [-0.01445, -1.449e-04, -1.017e-04, -5.798e-05] + - [-3.856e-03, -3.033e-05, -2.185e-05, -1.308e-05] + note: |- + Reaction index: Chemkin #1960; RMG #139242 + PDep reaction: PDepNetwork #3466 + Flux pairs: C5H4O2(1788), C5H4O2(1788); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H4O2(1788) <=> [CH2][O](5484) + C5H4O2(1788) # Reaction 1957 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.23, -2.112e-05, -1.474e-05, -8.319e-06] + - [26.83, 1.735e-05, 1.211e-05, 6.834e-06] + - [0.4603, -6.273e-07, -4.376e-07, -2.47e-07] + - [0.1183, -1.277e-07, -8.911e-08, -5.031e-08] + - [0.028, -1.444e-08, -1.007e-08, -5.688e-09] + - [7.035e-03, -7.526e-09, -5.251e-09, -2.965e-09] + note: |- + Reaction index: Chemkin #1961; RMG #139331 + PDep reaction: PDepNetwork #3465 + Flux pairs: C5H4O2(1788), C5H4O2(1788); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C5H4O2(1788) <=> [CH2][O](5484) + C5H4O2(1788) # Reaction 1958 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.51, -0.2606, -0.1431, -0.04791] + - [25.35, 0.2395, 0.1227, 0.03279] + - [0.1069, 0.02633, 0.0208, 0.01242] + - [-0.02275, -8.706e-03, -3.013e-03, 8.86e-04] + - [-0.01912, -5.263e-03, -3.136e-03, -1.151e-03] + - [-5.539e-03, -1.153e-03, -9.902e-04, -6.555e-04] + note: |- + Reaction index: Chemkin #1962; RMG #139433 + PDep reaction: PDepNetwork #3464 + Flux pairs: C5H4O2(1788), C5H4O2(1788); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C4H4O3(31267) <=> [CH2][O](5484) + C4H4O3(31267) # Reaction 1959 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.6, -0.5494, -0.2462, -0.04444] + - [27.35, 0.3836, 0.1355, -5.618e-03] + - [0.2725, 0.1057, 0.06118, 0.01863] + - [-0.04716, 0.02314, 0.02, 0.01187] + - [-0.05025, -4.625e-04, 3.073e-03, 4.26e-03] + - [-0.02179, -5.026e-03, -2.03e-03, 3.879e-04] + note: |- + Reaction index: Chemkin #1963; RMG #141380 + PDep reaction: PDepNetwork #3490 + Flux pairs: C4H4O3(31267), C4H4O3(31267); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C4H4O3(31267) <=> [CH2][O](5484) + C4H4O3(31267) # Reaction 1960 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-24.6, -0.4738, -0.2169, -0.04211] + - [26.84, 0.4091, 0.1627, 0.01048] + - [0.1509, 0.09364, 0.05892, 0.02281] + - [-0.05668, -8.554e-03, 4.698e-03, 9.282e-03] + - [-0.02355, -0.02135, -9.399e-03, -4.363e-04] + - [2.019e-03, -0.0109, -6.854e-03, -2.707e-03] + note: |- + Reaction index: Chemkin #1964; RMG #141593 + PDep reaction: PDepNetwork #3489 + Flux pairs: C4H4O3(31267), C4H4O3(31267); CH2O(97), [CH2][O](5484); +- equation: C6H8(3649) <=> C6H8(29028) # Reaction 1961 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.361, 2.613, -0.1136, -0.03141] + - [0.1637, 0.4075, 0.1087, 0.05673] + - [-0.1778, -0.01702, -0.03123, 0.05021] + - [-0.2, 0.1187, -0.05164, 3.971e-04] + - [-0.1804, 0.1245, -9.473e-03, -0.01878] + - [-0.1135, 0.06068, 0.01095, -0.01593] + note: |- + Reaction index: Chemkin #1965; RMG #123148 + PDep reaction: PDepNetwork #3122 + Flux pairs: C6H8(3649), C6H8(29028); +- equation: C6H8(29038) <=> C6H8(29028) # Reaction 1962 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.85, 1.261, -0.4037, -0.02005] + - [1.252, 0.893, 0.0833, 0.02111] + - [-0.4101, 0.02337, -0.01391, 0.0207] + - [-0.2242, 0.04943, -0.01992, 8.041e-03] + - [-0.1809, 0.08039, -0.01432, -2.446e-03] + - [-0.1186, 0.0525, -5.243e-03, -6.831e-03] + note: |- + Reaction index: Chemkin #1966; RMG #123400 + PDep reaction: PDepNetwork #3127 + Flux pairs: C6H8(29038), C6H8(29028); +- equation: C6H8(14879) <=> C6H8(29028) # Reaction 1963 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.271, 0.9342, -0.06892, -0.04705] + - [12.2, 0.5118, 9.604e-04, 0.09428] + - [-0.1784, 0.1819, -0.1047, 0.03096] + - [-0.2314, 0.1982, -0.03834, -0.01851] + - [-0.19, 0.1201, 8.163e-03, -0.0184] + - [-0.1063, 0.04333, 0.01697, -0.01073] + note: |- + Reaction index: Chemkin #1967; RMG #123762 + PDep reaction: PDepNetwork #3132 + Flux pairs: C6H8(14879), C6H8(29028); +- equation: CH2O(97) + C4H4O3(31267) <=> [CH2][O](5484) + C4H4O3(31267) # Reaction 1964 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-30.56, -9.772e-06, -6.818e-06, -3.849e-06] + - [30.91, 1.057e-05, 7.378e-06, 4.165e-06] + - [0.0513, -2.212e-07, -1.543e-07, -8.709e-08] + - [-2.852e-03, -4.958e-07, -3.459e-07, -1.953e-07] + - [1.348e-03, -3.242e-07, -2.262e-07, -1.277e-07] + - [6.024e-03, -4.044e-08, -2.822e-08, -1.593e-08] + note: |- + Reaction index: Chemkin #1968; RMG #141746 + PDep reaction: PDepNetwork #3488 + Flux pairs: C4H4O3(31267), C4H4O3(31267); CH2O(97), [CH2][O](5484); +- equation: CH2O(97) + C4H4O3(31267) <=> [CH2][O](5484) + C4H4O3(31267) # Reaction 1965 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-32.43, -9.278e-06, -6.474e-06, -3.655e-06] + - [29.98, 6.581e-06, 4.592e-06, 2.593e-06] + - [0.1216, -1.413e-07, -9.858e-08, -5.564e-08] + - [0.02115, 9.897e-10, 6.903e-10, 3.893e-10] + - [-2.041e-03, 1.271e-08, 8.868e-09, 5.006e-09] + - [-2.207e-03, 2.098e-09, 1.464e-09, 8.265e-10] + note: |- + Reaction index: Chemkin #1969; RMG #141923 + PDep reaction: PDepNetwork #3487 + Flux pairs: C4H4O3(31267), C4H4O3(31267); CH2O(97), [CH2][O](5484); +- equation: C6H8(3649) <=> C6H8(34044) # Reaction 1966 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.99, 2.039, -0.298, -0.08695] + - [0.1085, 0.6089, 0.1267, 0.09881] + - [-0.301, 0.1134, -0.08121, 0.04459] + - [-0.218, 0.2168, -0.04257, -0.03534] + - [-0.1349, 0.1481, 0.02894, -0.03537] + - [-0.07199, 0.04872, 0.03562, -9.848e-03] + note: |- + Reaction index: Chemkin #1970; RMG #141640 + PDep reaction: PDepNetwork #3122 + Flux pairs: C6H8(3649), C6H8(34044); +- equation: C6H8(29038) <=> C6H8(34044) # Reaction 1967 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.404, 0.7882, -0.6034, -0.0771] + - [1.177, 1.039, 0.1203, 0.04822] + - [-0.4843, 0.07656, -0.05587, 0.03011] + - [-0.2227, 0.1244, -0.03813, -0.01087] + - [-0.1463, 0.1224, 2.276e-03, -0.02203] + - [-0.09221, 0.0556, 0.01938, -0.01342] + note: |- + Reaction index: Chemkin #1971; RMG #141655 + PDep reaction: PDepNetwork #3127 + Flux pairs: C6H8(29038), C6H8(34044); +- equation: C6H8(14879) <=> C6H8(34044) # Reaction 1968 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.4, 0.3511, -0.2615, -0.08835] + - [11.88, 0.8647, -0.02242, 0.1192] + - [-0.3745, 0.3435, -0.1209, 0.01216] + - [-0.2506, 0.2662, -0.01213, -0.03979] + - [-0.1329, 0.1261, 0.03836, -0.02108] + - [-0.05924, 0.03062, 0.03111, -2.675e-03] + note: |- + Reaction index: Chemkin #1972; RMG #141670 + PDep reaction: PDepNetwork #3132 + Flux pairs: C6H8(14879), C6H8(34044); +- equation: C6H8(34044) <=> C6H8(29028) # Reaction 1969 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.81, 2.235, -0.3723, -0.02671] + - [-0.7573, 0.7946, 0.1845, -0.03848] + - [-0.2277, -0.02179, 0.08192, 0.0239] + - [-0.05274, -0.05055, 1.323e-03, 0.02161] + - [-0.07491, 0.02939, -0.02621, 0.01232] + - [-0.08604, 0.06358, -0.02675, 2.072e-03] + note: |- + Reaction index: Chemkin #1973; RMG #142256 + PDep reaction: PDepNetwork #3601 + Flux pairs: C6H8(34044), C6H8(29028); +- equation: C5H4O2(30660) <=> O(73) + C5H4O(1985) # Reaction 1970 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-22.25, 2.0, -3.31e-06, -1.868e-06] + - [22.43, 3.473e-06, 2.424e-06, 1.368e-06] + - [-0.1528, -1.818e-07, -1.268e-07, -7.158e-08] + - [-0.04277, 1.348e-08, 9.403e-09, 5.306e-09] + - [-7.917e-03, 1.287e-08, 8.983e-09, 5.072e-09] + - [-3.768e-03, 1.065e-08, 7.43e-09, 4.195e-09] + note: |- + Reaction index: Chemkin #1974; RMG #142768 + PDep reaction: PDepNetwork #3602 + Flux pairs: C5H4O2(30660), O(73); C5H4O2(30660), C5H4O(1985); +- equation: C6H8(3649) <=> prod_3(1262) # Reaction 1971 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [8.229, 0.6877, -0.4394, -0.07095] + - [-0.05422, 1.212, 0.123, 0.05085] + - [-0.4668, 0.2464, -0.01562, 0.03116] + - [-0.2361, 0.1513, -8.614e-03, -0.0119] + - [-0.1025, 0.07533, 0.01698, -0.01058] + - [-0.04645, 0.02033, 0.01218, -3.304e-03] + note: |- + Reaction index: Chemkin #1975; RMG #142101 + PDep reaction: PDepNetwork #3122 + Flux pairs: C6H8(3649), prod_3(1262); +- equation: C6H8(29038) <=> prod_3(1262) # Reaction 1972 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.711, -0.6442, -0.7084, -0.06538] + - [1.052, 1.628, 0.1048, 0.01347] + - [-0.6723, 0.2765, -9.7e-03, 0.0132] + - [-0.2614, 0.1018, 4.35e-03, -2.555e-03] + - [-0.1111, 0.05134, 9.718e-03, -3.182e-03] + - [-0.05313, 0.01617, 4.8e-03, -1.349e-03] + note: |- + Reaction index: Chemkin #1976; RMG #142124 + PDep reaction: PDepNetwork #3127 + Flux pairs: C6H8(29038), prod_3(1262); +- equation: C6H8(14879) <=> prod_3(1262) # Reaction 1973 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.198, -0.9029, -0.4428, -0.07046] + - [11.83, 1.218, 0.07905, 0.05861] + - [-0.4648, 0.3671, -0.04789, 0.0148] + - [-0.2407, 0.183, 6.905e-04, -0.01393] + - [-0.09645, 0.06627, 0.01672, -5.59e-03] + - [-0.03577, 0.01266, 0.0101, -2.533e-03] + note: |- + Reaction index: Chemkin #1977; RMG #142146 + PDep reaction: PDepNetwork #3132 + Flux pairs: C6H8(14879), prod_3(1262); +- equation: C6H8(29028) <=> prod_3(1262) # Reaction 1974 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.791, 0.5903, -0.4218, -0.0352] + - [2.701, 1.166, 0.1273, -0.04381] + - [-0.2853, 0.2137, 0.04765, 0.0137] + - [-0.1306, 0.06741, 4.777e-03, 9.752e-03] + - [-0.1068, 0.04353, 4.088e-04, 4.732e-03] + - [-0.07718, 0.02359, 5.484e-05, 1.471e-03] + note: |- + Reaction index: Chemkin #1978; RMG #142170 + PDep reaction: PDepNetwork #3600 + Flux pairs: C6H8(29028), prod_3(1262); +- equation: C6H8(34044) <=> prod_3(1262) # Reaction 1975 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [9.268, 1.39, -0.2991, -0.02485] + - [-0.2574, 0.638, 0.0401, -0.03101] + - [-0.2435, 0.2275, 0.01455, 0.01417] + - [-0.1651, 0.1166, -3.875e-03, 8.512e-03] + - [-0.09756, 0.05893, -2.603e-03, 1.779e-04] + - [-0.05032, 0.02493, 1.657e-03, -3.092e-03] + note: |- + Reaction index: Chemkin #1979; RMG #142258 + PDep reaction: PDepNetwork #3601 + Flux pairs: C6H8(34044), prod_3(1262); +- equation: C5H4O2(30660) <=> CO(67) + C4H4O(45) # Reaction 1976 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [1.366, 1.129, -0.1374, 0.01473] + - [2.879, 0.9746, 0.08801, -0.03419] + - [-0.5826, 0.0346, 0.08697, 0.01266] + - [-0.2695, -0.1197, -0.01223, 0.01406] + - [-0.07274, -0.03691, -0.02573, -2.856e-03] + - [-0.01306, 6.566e-03, -6.373e-03, -4.653e-03] + note: |- + Reaction index: Chemkin #1980; RMG #142935 + PDep reaction: PDepNetwork #3602 + Flux pairs: C5H4O2(30660), CO(67); C5H4O2(30660), C4H4O(45); +- equation: C6H8(3649) <=> C6H8(34043) # Reaction 1977 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.685, 1.983, -0.3175, -0.09355] + - [0.8727, 0.5795, 0.1483, 0.08592] + - [-0.1216, 0.0537, -0.05359, 0.05831] + - [-0.2661, 0.175, -0.05129, -0.0152] + - [-0.2065, 0.1448, 0.01027, -0.03048] + - [-0.107, 0.05884, 0.0274, -0.01541] + note: |- + Reaction index: Chemkin #1981; RMG #141639 + PDep reaction: PDepNetwork #3122 + Flux pairs: C6H8(3649), C6H8(34043); +- equation: C6H8(29038) <=> C6H8(34043) # Reaction 1978 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [3.143, 0.6748, -0.6151, -0.08201] + - [1.954, 1.042, 0.1352, 0.04053] + - [-0.3309, 0.05778, -0.02858, 0.03429] + - [-0.2786, 0.09344, -0.03143, 2.217e-03] + - [-0.2093, 0.1092, -7.18e-03, -0.01341] + - [-0.1174, 0.05917, 9.12e-03, -0.01262] + note: |- + Reaction index: Chemkin #1982; RMG #141654 + PDep reaction: PDepNetwork #3127 + Flux pairs: C6H8(29038), C6H8(34043); +- equation: C6H8(14879) <=> C6H8(34043) # Reaction 1979 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-7.839, 0.2769, -0.2612, -0.09967] + - [12.81, 0.7488, 7.739e-03, 0.1169] + - [-0.1459, 0.2612, -0.1109, 0.02691] + - [-0.2949, 0.2352, -0.02422, -0.0303] + - [-0.2098, 0.1282, 0.02642, -0.02099] + - [-0.09673, 0.03954, 0.02716, -6.225e-03] + note: |- + Reaction index: Chemkin #1983; RMG #141669 + PDep reaction: PDepNetwork #3132 + Flux pairs: C6H8(14879), C6H8(34043); +- equation: C6H8(34043) <=> C6H8(29028) # Reaction 1980 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.453, 1.713, -0.4913, -0.02734] + - [1.211, 1.04, 0.26, -0.04785] + - [-0.3903, 0.1783, 0.08472, 4.929e-03] + - [-0.2088, 0.04014, 0.02635, 0.01204] + - [-0.1363, -1.795e-03, 7.746e-03, 0.01127] + - [-0.06995, -0.01218, -1.246e-03, 7.188e-03] + note: |- + Reaction index: Chemkin #1984; RMG #144217 + PDep reaction: PDepNetwork #3608 + Flux pairs: C6H8(34043), C6H8(29028); +- equation: C6H8(34044) <=> C6H8(34043) # Reaction 1981 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [6.644, 2.605, -0.3499, -0.03281] + - [-0.263, 0.4717, 0.2075, -0.01684] + - [-0.1885, -0.06596, 0.05851, 0.02262] + - [-0.09564, -0.02575, -0.01249, 0.02168] + - [-0.1064, 0.04917, -0.03751, 9.973e-03] + - [-0.08862, 0.07526, -0.03068, -3.433e-03] + note: |- + Reaction index: Chemkin #1985; RMG #142257 + PDep reaction: PDepNetwork #3601 + Flux pairs: C6H8(34044), C6H8(34043); +- equation: C6H8(34043) <=> prod_3(1262) # Reaction 1982 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [7.737, 0.9494, -0.3901, -0.03978] + - [1.647, 0.8947, 0.1321, -0.0256] + - [-0.2312, 0.1984, 0.0264, 0.01014] + - [-0.1664, 0.08338, 1.941e-03, 9.521e-03] + - [-0.1289, 0.04254, -2.366e-03, 4.333e-03] + - [-0.071, 0.02118, -2.261e-03, 9.429e-06] + note: |- + Reaction index: Chemkin #1986; RMG #144219 + PDep reaction: PDepNetwork #3608 + Flux pairs: C6H8(34043), prod_3(1262); +- equation: hydroperoxyl(17) + C4H4O3(31267) <=> hydroperoxyl(17) + C4H4O3(31294) # Reaction 1983 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.81, -4.096e-03, -2.841e-03, -1.585e-03] + - [21.29, 4.837e-03, 3.346e-03, 1.858e-03] + - [-0.03483, -1.623e-03, -1.116e-03, -6.121e-04] + - [-0.06458, 3.078e-04, 2.079e-04, 1.099e-04] + - [-0.03535, -9.278e-06, -4.491e-06, -4.284e-07] + - [-0.01974, 9.324e-06, 6.162e-06, 3.124e-06] + note: |- + Reaction index: Chemkin #1987; RMG #145443 + PDep reaction: PDepNetwork #3376 + Flux pairs: C4H4O3(31267), C4H4O3(31294); hydroperoxyl(17), hydroperoxyl(17); +- equation: C4H4O3(31010) <=> C4H4O3(31270) # Reaction 1984 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.477, 2.612, -0.3525, -0.03545] + - [1.217, 0.9522, 0.07005, -0.04077] + - [-0.3534, 0.1405, 0.06349, -0.0105] + - [-0.3776, -0.06535, 0.02389, 0.01407] + - [-0.2169, -0.03084, -2.704e-03, 0.01033] + - [-0.07684, 8.81e-03, -3.529e-03, 4.565e-04] + note: |- + Reaction index: Chemkin #1988; RMG #131909 + PDep reaction: PDepNetwork #3328 + Flux pairs: C4H4O3(31010), C4H4O3(31270); +- equation: C4H4O3(31194) <=> C4H4O3(31270) # Reaction 1985 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [4.824, 2.909, -0.2727, -0.03074] + - [-1.555, 1.008, 0.1553, -0.01726] + - [-0.8798, 0.04154, 0.05017, 5.786e-03] + - [-0.3171, -0.06609, 1.684e-03, 8.416e-03] + - [-0.08405, -8.938e-03, -2.178e-03, 3.758e-03] + - [-0.02665, 6.528e-03, 8.723e-04, 1.114e-03] + note: |- + Reaction index: Chemkin #1989; RMG #131956 + PDep reaction: PDepNetwork #3337 + Flux pairs: C4H4O3(31194), C4H4O3(31270); +- equation: C4H4O3(31211) <=> C4H4O3(31270) # Reaction 1986 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-4.913, 2.03, -0.327, -0.02159] + - [9.87, 1.001, 0.03447, 2.868e-03] + - [-0.7274, 0.1961, 0.03274, -1.767e-04] + - [-0.4226, -0.01328, 0.02529, -4.67e-03] + - [-0.1945, -0.01329, 8.627e-03, 1.441e-03] + - [-0.08842, 8.23e-03, -2.702e-04, 2.041e-03] + note: |- + Reaction index: Chemkin #1990; RMG #131986 + PDep reaction: PDepNetwork #3338 + Flux pairs: C4H4O3(31211), C4H4O3(31270); +- equation: C4H4O3(31294) <=> C4H4O3(31270) # Reaction 1987 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [2.961, 2.961, -0.05929, -0.01287] + - [3.036, 0.8258, -0.04927, 7.941e-04] + - [-0.3307, 0.2374, 0.02132, -0.03348] + - [-0.202, -0.0354, 0.02824, -1.653e-03] + - [-0.05956, -0.07208, 1.264e-03, 0.01535] + - [-0.02059, -0.03126, -4.726e-03, 7.703e-03] + note: |- + Reaction index: Chemkin #1991; RMG #132995 + PDep reaction: PDepNetwork #3345 + Flux pairs: C4H4O3(31294), C4H4O3(31270); +- equation: C4H4O3(31332) <=> C4H4O3(31270) # Reaction 1988 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.35, 2.847, -0.05957, -0.01327] + - [8.116, 0.7757, -0.05661, 7.254e-03] + - [-0.2469, 0.3041, 9.322e-03, -0.03446] + - [-0.1246, 0.03084, 0.02736, -0.01306] + - [-0.05051, -0.04815, 3.743e-03, 8.8e-03] + - [-0.03172, -0.03758, -6.907e-03, 8.768e-03] + note: |- + Reaction index: Chemkin #1992; RMG #133100 + PDep reaction: PDepNetwork #3346 + Flux pairs: C4H4O3(31332), C4H4O3(31270); +- equation: C4H4O3(31267) <=> C4H4O3(31270) # Reaction 1989 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-16.24, 2.73, -0.06081, -0.01172] + - [21.0, 0.6672, -0.0631, 0.01408] + - [-0.8784, 0.3176, -1.598e-03, -0.03176] + - [-0.4062, 0.08275, 0.0241, -0.02028] + - [-0.1186, -9.468e-03, 5.798e-03, 5.375e-04] + - [-5.812e-03, -0.02113, -7.669e-03, 5.272e-03] + note: |- + Reaction index: Chemkin #1993; RMG #133318 + PDep reaction: PDepNetwork #3347 + Flux pairs: C4H4O3(31267), C4H4O3(31270); +- equation: O2(16) + C4H4O3(31267) <=> O2(16) + C4H4O3(31270) # Reaction 1990 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-41.87, -7.754e-06, -5.411e-06, -3.054e-06] + - [39.65, 5.184e-06, 3.617e-06, 2.042e-06] + - [-0.02474, -1.396e-07, -9.742e-08, -5.499e-08] + - [-0.05404, 1.67e-08, 1.166e-08, 6.58e-09] + - [-0.02179, 1.606e-08, 1.121e-08, 6.328e-09] + - [-6.091e-03, 3.098e-09, 2.162e-09, 1.22e-09] + note: |- + Reaction index: Chemkin #1994; RMG #133614 + PDep reaction: PDepNetwork #3354 + Flux pairs: C4H4O3(31267), C4H4O3(31270); O2(16), O2(16); +- equation: C2H3CHO(150) + C6H8(157) <=> C2H3CHO(150) + C6H8(154) # Reaction 1991 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-2.51, -0.06286, -0.0412, -0.02052] + - [11.48, 0.07592, 0.0492, 0.02392] + - [0.09152, -8.497e-03, -4.794e-03, -1.576e-03] + - [0.0462, -5.345e-03, -3.679e-03, -2.005e-03] + - [0.03272, -1.251e-04, -1.583e-04, -1.631e-04] + - [0.01177, 3.634e-04, 2.455e-04, 1.287e-04] + note: |- + Reaction index: Chemkin #1995; RMG #146539 + PDep reaction: PDepNetwork #2892 + Flux pairs: C6H8(157), C6H8(154); C2H3CHO(150), C2H3CHO(150); +- equation: C2H3CHO(150) + C6H8(157) <=> C2H3CHO(150) + C6H8(154) # Reaction 1992 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-13.35, -0.01594, -0.01101, -6.091e-03] + - [20.2, 9.266e-03, 6.36e-03, 3.476e-03] + - [0.117, 1.075e-03, 7.539e-04, 4.299e-04] + - [0.03203, 8.429e-04, 5.815e-04, 3.211e-04] + - [0.01393, 1.305e-04, 9.24e-05, 5.363e-05] + - [6.522e-03, -3.554e-05, -2.355e-05, -1.193e-05] + note: |- + Reaction index: Chemkin #1996; RMG #148607 + PDep reaction: PDepNetwork #2891 + Flux pairs: C6H8(157), C6H8(154); C2H3CHO(150), C2H3CHO(150); +- equation: C2H3CHO(150) + C6H8(157) <=> C2H3CHO(150) + C6H8(154) # Reaction 1993 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-6.494, -0.2771, -0.1583, -0.05811] + - [14.84, 0.1977, 0.1019, 0.02675] + - [0.2299, 0.03972, 0.02739, 0.01393] + - [2.912e-03, 8.925e-03, 7.073e-03, 4.628e-03] + - [-9.482e-03, -3.75e-04, 4.369e-04, 9.137e-04] + - [-3.415e-03, -2.071e-03, -1.094e-03, -2.538e-04] + note: |- + Reaction index: Chemkin #1997; RMG #148888 + PDep reaction: PDepNetwork #2890 + Flux pairs: C6H8(157), C6H8(154); C2H3CHO(150), C2H3CHO(150); +- equation: C2H3CHO(150) + C6H8(157) <=> C2H3CHO(150) + C6H8(154) # Reaction 1994 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-10.25, -0.1215, -0.07767, -0.03677] + - [17.48, 0.08672, 0.05304, 0.02261] + - [0.1197, 0.01073, 7.873e-03, 4.711e-03] + - [0.02897, 3.069e-03, 2.194e-03, 1.293e-03] + - [9.062e-03, -5.761e-05, 8.108e-05, 1.659e-04] + - [2.097e-03, -3.606e-04, -2.054e-04, -6.685e-05] + note: |- + Reaction index: Chemkin #1998; RMG #149033 + PDep reaction: PDepNetwork #2889 + Flux pairs: C6H8(157), C6H8(154); C2H3CHO(150), C2H3CHO(150); +- equation: O2(16) + C5H4O3(143) <=> O2(16) + C5H4O3(82) # Reaction 1995 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-23.24, -3.771e-06, -2.631e-06, -1.486e-06] + - [25.8, 2.704e-06, 1.887e-06, 1.065e-06] + - [0.05551, -7.156e-08, -4.993e-08, -2.819e-08] + - [0.02554, 2.44e-09, 1.702e-09, 9.609e-10] + - [0.01315, 5.646e-09, 3.94e-09, 2.224e-09] + - [5.915e-03, 6.42e-10, 4.48e-10, 2.529e-10] + note: |- + Reaction index: Chemkin #1999; RMG #149153 + PDep reaction: PDepNetwork #71 + Flux pairs: C5H4O3(143), C5H4O3(82); O2(16), O2(16); +- equation: O2(16) + C5H4O3(143) <=> O2(16) + C5H4O3(86) # Reaction 1996 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-28.05, -3.729e-06, -2.602e-06, -1.469e-06] + - [27.59, 2.683e-06, 1.872e-06, 1.057e-06] + - [0.4648, -8.178e-08, -5.706e-08, -3.221e-08] + - [0.0835, 1.402e-09, 9.782e-10, 5.522e-10] + - [0.01508, 5.967e-09, 4.164e-09, 2.351e-09] + - [1.755e-03, 7.49e-10, 5.227e-10, 2.951e-10] + note: |- + Reaction index: Chemkin #2000; RMG #149154 + PDep reaction: PDepNetwork #71 + Flux pairs: C5H4O3(143), C5H4O3(86); O2(16), O2(16); +- equation: C2H3CHO(150) + C6H8(157) <=> C2H3CHO(150) + C6H8(154) # Reaction 1997 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.3, -8.442e-06, -5.891e-06, -3.326e-06] + - [15.56, 5.651e-06, 3.943e-06, 2.226e-06] + - [0.201, -1.554e-07, -1.084e-07, -6.121e-08] + - [0.09048, 1.801e-08, 1.257e-08, 7.094e-09] + - [0.03513, 1.747e-08, 1.219e-08, 6.881e-09] + - [0.01312, 3.373e-09, 2.354e-09, 1.329e-09] + note: |- + Reaction index: Chemkin #2001; RMG #149793 + PDep reaction: PDepNetwork #2888 + Flux pairs: C6H8(157), C6H8(154); C2H3CHO(150), C2H3CHO(150); +- equation: C6H6O(1513) <=> C3H3(146) + C2H3CO(91) # Reaction 1998 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-33.67, 1.526, -0.2615, -0.09359] + - [32.86, -0.0274, 3.513e-03, 0.01239] + - [-0.3314, 0.06475, 0.03172, 8.751e-03] + - [-0.2358, 0.1337, 0.05594, 8.922e-03] + - [-0.09359, 0.05551, 0.01585, -3.169e-03] + - [-0.09565, -2.753e-03, -2.544e-03, -1.257e-03] + note: |- + Reaction index: Chemkin #2002; RMG #150528 + PDep reaction: PDepNetwork #3274 + Flux pairs: C6H6O(1513), C3H3(146); C6H6O(1513), C2H3CO(91); +- equation: C2H3CHO(150) + C6H8(157) <=> C2H3CHO(150) + C6H8(154) # Reaction 1999 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-9.309, -2.843e-06, -1.984e-06, -1.12e-06] + - [13.25, 1.905e-06, 1.329e-06, 7.504e-07] + - [0.4855, -5.278e-08, -3.683e-08, -2.079e-08] + - [0.1236, 5.707e-09, 3.982e-09, 2.248e-09] + - [0.03663, 5.876e-09, 4.1e-09, 2.315e-09] + - [0.01274, 1.157e-09, 8.073e-10, 4.557e-10] + note: |- + Reaction index: Chemkin #2003; RMG #150641 + PDep reaction: PDepNetwork #2887 + Flux pairs: C6H8(157), C6H8(154); C2H3CHO(150), C2H3CHO(150); +- equation: C6H6O(1513) <=> CH2CO(61) + VA(179) # Reaction 2000 + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-15.49, -1.284, -0.6354, 0.0355] + - [18.46, 1.228, 0.01257, -0.04107] + - [-0.1544, 0.4148, 0.08687, -0.02399] + - [-0.2405, 0.1473, 0.05616, -9.795e-04] + - [-0.1052, 0.06258, 0.02193, 4.987e-03] + - [-0.02045, 0.03905, 6.729e-03, -7.127e-04] + note: |- + Reaction index: Chemkin #2004; RMG #150871 + PDep reaction: PDepNetwork #3274 + Flux pairs: C6H6O(1513), CH2CO(61); C6H6O(1513), VA(179); +- equation: C2H3CHO(150) + C6H8(157) <=> C2H3CHO(150) + C6H8(154) # Reaction 2001 + duplicate: true + type: Chebyshev + temperature-range: [300.0, 2010.0] + pressure-range: [0.01 atm, 98.692 atm] + data: + - [-11.98, -4.225e-06, -2.948e-06, -1.664e-06] + - [15.16, 2.828e-06, 1.973e-06, 1.114e-06] + - [0.4593, -7.776e-08, -5.426e-08, -3.063e-08] + - [0.1083, 8.873e-09, 6.191e-09, 3.495e-09] + - [0.03439, 8.714e-09, 6.08e-09, 3.433e-09] + - [0.01271, 1.69e-09, 1.179e-09, 6.657e-10] + note: |- + Reaction index: Chemkin #2005; RMG #151082 + PDep reaction: PDepNetwork #2886 + Flux pairs: C6H8(157), C6H8(154); C2H3CHO(150), C2H3CHO(150); diff --git a/FluxDiagrams/FD_JSR_T3/models/output_imgs.yml b/FluxDiagrams/FD_JSR_T3/models/output_imgs.yml new file mode 100755 index 0000000..9b21cf7 --- /dev/null +++ b/FluxDiagrams/FD_JSR_T3/models/output_imgs.yml @@ -0,0 +1,215 @@ +2BF(1): CCCCC1=CC=CO1 +2BF_peroxyl_0(3): '[O]OCCCCC1=CC=CO1' +2BF_peroxyl_1(5): CC(CCC1=CC=CO1)O[O] +2BF_peroxyl_2(7): CCC(CC1=CC=CO1)O[O] +2BF_peroxyl_3(9): CCCC(O[O])C1=CC=CO1 +2BF_radical_0(2): '[CH2]CCCC1=CC=CO1' +2BF_radical_1(4): C[CH]CCC1=CC=CO1 +2BF_radical_2(6): CC[CH]CC1=CC=CO1 +2BF_radical_3(8): CCC[CH]C1=CC=CO1 +C#CCCCC(60): C#CCCCC +C2H2O(80): C1=CO1 +C2H3(92): '[CH]=C' +C2H3CHO(150): C=CC=O +C2H3CO(91): C=C[C]=O +C2H4(30): C=C +C2H4O1-2(210): C1CO1 +C2H5(35): C[CH2] +C2H5O2(78): CCO[O] +C3H3(146): '[CH]=C=C' +C3H3O2(117): '[O]C=CC=O' +C3H3O2(118): O=[C]CC=O +C3H3O3(110): C=CC(=O)O[O] +C3H3O3(113): '[CH2]C1OOC1=O' +C3H5-A(151): '[CH2]C=C' +C3H5O2(152): C=CCO[O] +C3H6(33): C=CC +C3H6OOH1-3(32): '[CH2]CCOO' +C4H3O2(83): O=C1[CH]C=CO1 +C4H3O2(87): O=[C]C=CC=O +C4H3O2(89): O=[C]CC=C=O +C4H3O4(107): O=CC1[CH]C(=O)OO1 +C4H3O4(116): O=C1OC2[CH]C1OO2 +C4H3O4(85): '[O]OC1C=COC1=O' +C4H3O4(96): '[O]OC1C=CC(=O)O1' +C4H3O4(99): '[O]OC(C=O)C=C=O' +C4H4O(45): C1=COC=C1 +C4H4O3(31010): O=C1C=COOC1 +C4H4O3(31194): '[O]CC([O])=CC=O' +C4H4O3(31211): O=CC1OCC1=O +C4H4O3(31267): O=C1COC=CO1 +C4H4O3(31270): '[O]C=COC[C]=O' +C4H4O3(31294): '[CH2]C(=O)OC=C[O]' +C4H4O3(31332): C=C1OC(C=O)O1 +C4H5(159): '[CH2]C1C=C1' +C4H5(3487): '[CH]1C2CC12' +C4H5-N(68): '[CH]=CC=C' +C4H5O(15097): '[CH2]C(=O)C=C' +C4H5O(30000): '[CH]=CC(C)=O' +C4H5O2(88): '[O]OC1C=CC1' +C4H5O3(30016): C=CC(=O)CO[O] +C4H5O3(30145): '[O]C1=CCOOC1' +C4H5O5(31087): '[O]OC1COOCC1=O' +C4H8OOH1-3(93): C[CH]CCOO +C4H8OOH1-3O2(98): CC(CCOO)O[O] +C4H8OOH1-4(141): '[CH2]CCCOO' +C4H9O4(100): CC(C[CH]OO)OO +C5H4O(1985): C#CC=CC=O +C5H4O2(1788): O=CC1=CC=CO1 +C5H4O2(30660): '[O]C=C=CC=C[O]' +C5H4O3(143): O=CC(=O)C=C1CO1 +C5H4O3(81): O=CC1=CC(=O)CO1 +C5H4O3(82): '[CH2]C([O])=CC(=O)C=O' +C5H4O3(86): C=C1OC1C(=O)C=O +C5H5O(139): '[CH2]C#CC=CO' +C5H5O(25): '[CH2]C1=CC=CO1' +C5H5O(46): C=[C]C=CC=O +C5H5O(48): C=C[C]=CC=O +C5H5O(50): C=CC=C=C[O] +C5H5O2(1688): C=C1C=CC([O])O1 +C5H5O2(29887): C=C1[CH]C2OC2O1 +C5H5O2(29889): C=C([O])C=CC=O +C5H5O2(29976): CC(=O)[CH]C=C=O +C5H5O3(28): '[O]OCC1=CC=CO1' +C5H5O3(31): C=C1C=CC(O[O])O1 +C5H5O3(38): C=C1OC=CC1O[O] +C5H5O3(41): OOCC1=C[C]=CO1 +C5H5O3(53): OOCC1=[C]C=CO1 +C5H5O3(57): '[CH]1OC2=CC1OOC2' +C5H5O4(74): '[O]C1=COC(COO)=C1' +C5H5O5(71): '[O]OC1=COC(COO)=C1' +C5H6O(24544): C=CC(=O)C=C +C6H10(137): '[C]=CCCCC' +C6H6O(1513): '[CH2]C=C1C=C[CH]O1' +C6H6O(3156): C1=CC2CC=C2O1 +C6H6O(65): C=CC1=CC=CO1 +C6H6O(66): '[CH2]C=[C]C=CC=O' +C6H6O3(30430): C1=COC(C2COO2)=C1 +C6H6O3(30498): '[O]CC([O])C1=CC=CO1' +C6H7O(36): '[CH2]CC1=CC=CO1' +C6H7O(37): '[CH]1C=COC12CC2' +C6H7O(39): CC=C1C=C[CH]O1 +C6H7O3(144): CC=C1C=CC(O[O])O1 +C6H7O3(52): CC(O[O])C1=CC=CO1 +C6H7O3(79): CC(OO)C1=C[C]=CO1 +C6H8(14879): C=CC=C=CC +C6H8(154): '[CH2]C=CC=C[CH2]' +C6H8(155): C=CC1C=CC1 +C6H8(157): C=CC=CC=C +C6H8(158): C=C=CC=CC +C6H8(29028): C=CC=C1CC1 +C6H8(29038): '[CH]=C([CH]C)C=C' +C6H8(34043): C=CC1CC1=C +C6H8(34044): '[CH2]C([CH2])=CC=C' +C6H8(3649): '[CH2]C=[C]C=CC' +C6H8O(104): C=C([O])[CH]C=CC +C6H8O(123): CC=CC=C1CO1 +C6H8O(125): C=C1C=CC(C)O1 +C6H8O(126): C=C1OC1C=CC +C6H8O(132): CC=CC1CC1=O +C6H8O(134): CC1C=CC(=O)C1 +C6H8O(142): CC1[C]CC(=O)C1 +C6H8O(160): CC1C=CCC1=O +C7H10O3(25010): CCCC1OOC=CC1=O +C7H10O3(25333): CCCC([O])C([O])=CC=O +C7H10O3(25367): CCCC1OC(C=O)C1=O +C7H10O3(25429): CCCC1OC=COC1=O +C7H10O3(25732): CCC[CH]C(=O)OC=C[O] +C7H10O3(26177): CCCC=C1OC(C=O)O1 +C7H11O(24371): '[CH]=CC(=O)CCCC' +C7H11O(24507): C=CC([O])=CCCC +C7H11O3(24606): C=CC(=O)C(CCC)O[O] +C7H11O3(24711): CCCC1OOCC=C1[O] +C7H8O(101): C=CC1CC=CC1=O +C7H8O(136): O=C=CC1CC=CC1 +C7H8O(147): C=CC1C(=O)C1C=C +C7H8O(58): C=CCC1=CC=CO1 +C7H8O(62): C=CC=C1C=CCO1 +C7H8O(63): '[CH2]C=CC([O])=CC=C' +C7H8O(64): C=CC=C1OC1C=C +C7H8O(70): CC=CC1=CC=CO1 +C7H9O(40): '[CH2]CCC1=CC=CO1' +C8H10O(109): C=CCC1=CC=C(C)O1 +C8H10O(111): C=CC=C1C=CC(C)O1 +C8H10O(112): '[CH2]C=CC(=O)C=C[CH]C' +C8H10O(121): C1=C2CCCCC(=C1)O2 +C8H10O(122): C1=CC2CCCC=C1O2 +C8H10O(127): C=CCCC1=CC=CO1 +C8H10O(128): C=CCC=C1C=CCO1 +C8H10O(129): '[CH2]C=CC([O])=CCC=C' +C8H10O(130): C=CCC=C1OC1C=C +C8H10O(131): C=CC=C1OC1CC=C +C8H10O(133): C=CC1OC1=CC=CC +C8H10O(135): CC=CC1=CC=C(C)O1 +C8H10O(138): C=CC(C)C1=CC=CO1 +C8H10O(140): C[C]CC1=CC=C(C)O1 +C8H10O(145): C=CC=C1OC1C=CC +C8H10O(148): CC1=CC2C(=CC2C)O1 +C8H10O(84): CCC=CC1=CC=CO1 +C8H10O(94): CC=CCC1=CC=CO1 +C8H10O(95): CC=CC=C1C=CCO1 +C8H10O2(24305): CCCC=C1C=CC(=O)O1 +C8H10O2(26227): CCC=CC1=CCC(=O)O1 +C8H10O2(26341): CC=CC=C1CCC(=O)O1 +C8H10O2(26453): CC1C=CC12CCC(=O)O2 +C8H11O(10): CCCCC1=[C]C=CO1 +C8H11O(103): '[CH]1C=COC12CCCC2' +C8H11O(12): CCCCC1=C[C]=CO1 +C8H11O(14): CCCCC1=CC=[C]O1 +C8H11O(55): CCC1CC12[CH]C=CO2 +C8H11O(56): '[CH2]C(CC)C1=CC=CO1' +C8H11O(76): '[CH]1C=C2CCCCC1O2' +C8H11O(77): '[CH2]CCC1C=CC(=C)O1' +C8H11O2(24366): CCCCC(=O)C[C]=C=O +C8H11O2(4333): CCCCC1=C[CH]C(=O)O1 +C8H11O2(5959): CCCCC(=O)[CH]C=C=O +C8H11O3(11): CCCCC1=C(O[O])C=CO1 +C8H11O3(13): CCCCC1=CC(O[O])=CO1 +C8H11O3(15): CCCCC1=CC=C(O[O])O1 +C8H12O(23): CCCC[C]=CC=C[O] +C8H12O(26): CCCCC1=CC1C=O +C8H12O(34): CCCCC1=CC[C-]=[O+]1 +C8H12O(47): CCCCC1=COC=C1 +C8H12O2(106): CCCCC1=CC=C(O)O1 +C8H12O2(108): CCCCC([O])=CC=[C]O +C8H13O2(105): CCCCC1=C[CH]C(O)O1 +CH2CHO(115): '[CH2]C=O' +CH2CO(61): C=C=O +CH2O(97): C=O +CH3(29): '[CH3]' +CH3CHO(119): CC=O +CH3O2(42): CO[O] +CH4(72): C +CHCHO(59): '[CH]=C[O]' +CO(67): '[C-]#[O+]' +CO2(114): O=C=O +CdCCdCCJdO(51): C=CC=C[C]=O +H2(54): '[H][H]' +H2O(75): O +H2O2(124): OO +HCO(149): '[CH]=O' +H_rad(19): '[H]' +IC3H7(43): C[CH]C +IC3H7O2(49): CC(C)O[O] +N2: N#N +NC3H7(24): '[CH2]CC' +NC3H7O2(27): CCCO[O] +NC4KET13(102): CC(CC=O)OO +Ne: '[Ne]' +O(73): '[O]' +O2(16): '[O][O]' +O2CH2CHO(120): '[O]OCC=O' +OH_rad(18): '[OH]' +PB10(22): CCCCC1=CC[CH]O1 +PB8(20): CCCCC1[CH]C=CO1 +PB9(21): CCCC[C]1CC=CO1 +PC4H9(44): '[CH2]CCC' +PC4H9O2(90): CCCCO[O] +VA(179): C#CC=C +'[CH2][O](5484)': '[CH2][O]' +'[CH]1CC1(153)': '[CH]1CC1' +'[CH]C-2(1795)': '[CH]C' +c-C4H5(69): '[CH]1C=CC1' +cC6H8-13(156): C1=CCCC=C1 +hydroperoxyl(17): '[O]O' +prod_3(1262): C=C1C=CCC1 diff --git a/FluxDiagrams/FD_JSR_T3/models/species_dictionary.txt b/FluxDiagrams/FD_JSR_T3/models/species_dictionary.txt new file mode 100755 index 0000000..f4e93ec --- /dev/null +++ b/FluxDiagrams/FD_JSR_T3/models/species_dictionary.txt @@ -0,0 +1,3506 @@ +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +Ne +1 Ne u0 p4 c0 + +2BF(1) +1 O u0 p2 c0 {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u0 p0 c0 {1,S} {8,D} {21,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +2BF_radical_0(2) +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {9,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {1,S} {7,D} {20,S} +9 C u1 p0 c0 {4,S} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +2BF_peroxyl_0(3) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {7,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +2BF_radical_1(4) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {2,S} {4,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +2BF_peroxyl_1(5) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {8,S} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +2BF_radical_2(6) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {2,S} {3,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +2BF_peroxyl_2(7) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {8,S} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +2BF_radical_3(8) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u1 p0 c0 {3,S} {5,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +2BF_peroxyl_3(9) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {16,S} +6 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {5,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H11O(10) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {9,D} +7 C u0 p0 c0 {8,D} {9,S} {19,S} +8 C u0 p0 c0 {1,S} {7,D} {20,S} +9 C u1 p0 c0 {6,D} {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C8H11O3(11) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {9,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {2,S} {8,D} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {21,S} +11 C u0 p0 c0 {1,S} {10,D} {22,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H11O(12) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {9,S} {19,S} +8 C u0 p0 c0 {1,S} {9,D} {20,S} +9 C u1 p0 c0 {7,S} {8,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C8H11O3(13) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {9,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {6,S} {10,D} +9 C u0 p0 c0 {2,S} {10,S} {11,D} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 C u0 p0 c0 {1,S} {9,D} {22,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H11O(14) +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C8H11O3(15) +multiplicity 2 +1 O u0 p2 c0 {8,S} {11,S} +2 O u0 p2 c0 {3,S} {11,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {21,S} +10 C u0 p0 c0 {9,S} {11,D} {22,S} +11 C u0 p0 c0 {1,S} {2,S} {10,D} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} + +O2(16) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +hydroperoxyl(17) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OH_rad(18) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H_rad(19) +multiplicity 2 +1 H u1 p0 c0 + +PB8(20) +multiplicity 2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +7 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {1,S} {8,D} {22,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +PB9(21) +multiplicity 2 +1 O u0 p2 c0 {7,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u1 p0 c0 {1,S} {4,S} {5,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {1,S} {8,D} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +PB10(22) +multiplicity 2 +1 O u0 p2 c0 {7,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {8,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {4,S} {8,D} +8 C u0 p0 c0 {5,S} {7,D} {21,S} +9 C u1 p0 c0 {1,S} {5,S} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C8H12O(23) +multiplicity 3 +1 O u1 p2 c0 {8,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {8,D} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 C u0 p0 c0 {1,S} {6,D} {21,S} +9 C u1 p0 c0 {4,S} {7,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +NC3H7(24) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H5O(25) +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 C u1 p0 c0 {2,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C8H12O(26) +1 O u0 p2 c0 {9,D} +2 C u0 p0 c0 {7,S} {8,S} {9,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {5,S} {8,D} +8 C u0 p0 c0 {2,S} {7,D} {20,S} +9 C u0 p0 c0 {1,D} {2,S} {21,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +NC3H7O2(27) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CH3(29) +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C5H5O3(28) +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {1,S} {7,D} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} + +C2H4(30) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C5H5O3(31) +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {7,S} {8,D} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {5,S} {6,D} {11,S} +8 C u0 p0 c0 {5,D} {12,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} + +C3H6OOH1-3(32) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C3H6(33) +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C8H12O(34) +1 O u0 p1 c+1 {7,S} {9,D} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {4,S} {8,D} +8 C u0 p0 c0 {6,S} {7,D} {21,S} +9 C u0 p1 c-1 {1,D} {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C2H5(35) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C6H7O(36) +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u1 p0 c0 {2,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C6H7O(37) +multiplicity 2 +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u1 p0 c0 {2,S} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C5H5O3(38) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {1,S} {6,D} {11,S} +8 C u0 p0 c0 {5,D} {12,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} + +C6H7O(39) +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u1 p0 c0 {1,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} + +C7H9O(40) +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {15,S} +8 C u1 p0 c0 {3,S} {16,S} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C5H5O3(41) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {11,S} +7 C u0 p0 c0 {1,S} {8,D} {12,S} +8 C u1 p0 c0 {6,S} {7,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} + +CH3O2(42) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +IC3H7(43) +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +PC4H9(44) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H4O(45) +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {1,S} {3,D} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C5H5O(46) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {7,S} +3 C u0 p0 c0 {2,D} {6,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u1 p0 c0 {3,S} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C8H12O(47) +1 O u0 p2 c0 {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {9,D} {19,S} +8 C u0 p0 c0 {1,S} {6,D} {20,S} +9 C u0 p0 c0 {1,S} {7,D} {21,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C5H5O(48) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {6,D} {7,S} +3 C u0 p0 c0 {5,D} {6,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u1 p0 c0 {2,D} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +IC3H7O2(49) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H5O(50) +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {6,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CdCCdCCJdO(51) +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {6,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u1 p0 c0 {1,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C6H7O3(52) +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {14,S} +9 C u0 p0 c0 {1,S} {8,D} {16,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} + +C5H5O3(53) +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {13,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {7,D} {8,S} {11,S} +7 C u0 p0 c0 {1,S} {6,D} {12,S} +8 C u1 p0 c0 {5,D} {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} + +H2(54) +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C8H11O(55) +multiplicity 2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 C u1 p0 c0 {2,S} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +CHCHO(59) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u1 p0 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C8H11O(56) +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {9,D} {17,S} +8 C u1 p0 c0 {2,S} {18,S} {19,S} +9 C u0 p0 c0 {1,S} {7,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C5H5O3(57) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {4,S} {6,D} {12,S} +8 C u1 p0 c0 {1,S} {4,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} + +C7H8O(58) +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {8,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C#CCCCC(60) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +CH2CO(61) +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C7H8O(62) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {7,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C7H8O(63) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {9,S} +6 C u0 p0 c0 {4,S} {8,D} {11,S} +7 C u1 p0 c0 {5,S} {13,S} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C7H8O(64) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {7,D} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {8,D} {12,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C6H6O(65) +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {10,S} +6 C u0 p0 c0 {1,S} {4,D} {11,S} +7 C u0 p0 c0 {5,D} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} + +C6H6O(66) +multiplicity 3 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {5,S} {8,S} +3 C u0 p0 c0 {2,D} {7,S} {9,S} +4 C u0 p0 c0 {6,S} {7,D} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {11,S} +6 C u1 p0 c0 {4,S} {12,S} {13,S} +7 C u1 p0 c0 {3,S} {4,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +CO(67) +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +C4H5-N(68) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +c-C4H5(69) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C7H8O(70) +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {1,S} {7,D} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} + +C5H5O5(71) +multiplicity 2 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,S} {8,S} +4 O u0 p2 c0 {2,S} {15,S} +5 O u1 p2 c0 {3,S} +6 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {6,S} {9,D} +8 C u0 p0 c0 {3,S} {9,S} {10,D} +9 C u0 p0 c0 {7,D} {8,S} {13,S} +10 C u0 p0 c0 {1,S} {8,D} {14,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {4,S} + +CH4(72) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +O(73) +multiplicity 3 +1 O u2 p2 c0 + +C5H5O4(74) +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {14,S} +4 O u1 p2 c0 {8,S} +5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {12,S} +8 C u0 p0 c0 {4,S} {7,S} {9,D} +9 C u0 p0 c0 {1,S} {8,D} {13,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {3,S} + +H2O(75) +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C8H11O(76) +multiplicity 2 +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {6,S} {9,D} +8 C u1 p0 c0 {2,S} {9,S} {19,S} +9 C u0 p0 c0 {7,D} {8,S} {20,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C8H11O(77) +multiplicity 2 +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {1,S} {7,S} {9,D} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 C u1 p0 c0 {4,S} {17,S} {18,S} +9 C u0 p0 c0 {6,D} {19,S} {20,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C2H5O2(78) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C6H7O3(79) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {9,S} {14,S} +8 C u0 p0 c0 {1,S} {9,D} {15,S} +9 C u1 p0 c0 {7,S} {8,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} + +C2H2O(80) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C5H4O3(81) +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u0 p0 c0 {2,D} {4,S} {7,S} +7 C u0 p0 c0 {5,D} {6,S} {11,S} +8 C u0 p0 c0 {3,D} {5,S} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} + +C5H4O3(82) +multiplicity 3 +1 O u1 p2 c0 {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {5,S} {6,D} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 C u1 p0 c0 {6,S} {10,S} {11,S} +8 C u0 p0 c0 {3,D} {5,S} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} + +C4H3O2(83) +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u1 p0 c0 {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} + +C8H10O(84) +1 O u0 p2 c0 {4,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {16,S} +9 C u0 p0 c0 {1,S} {8,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} + +C4H3O4(85) +multiplicity 2 +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {7,D} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +6 C u0 p0 c0 {5,S} {8,D} {10,S} +7 C u0 p0 c0 {1,S} {3,D} {5,S} +8 C u0 p0 c0 {1,S} {6,D} {11,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {8,S} + +C5H4O3(86) +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 C u0 p0 c0 {2,D} {4,S} {8,S} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 C u0 p0 c0 {3,D} {6,S} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} + +C4H3O2(87) +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 C u0 p0 c0 {3,D} {6,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 C u1 p0 c0 {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C4H5O2(88) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} + +C4H3O2(89) +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u1 p0 c0 {1,D} {3,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +PC4H9O2(90) +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C2H3CO(91) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H3(92) +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C4H8OOH1-3(93) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C8H10O(94) +1 O u0 p2 c0 {4,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {4,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {17,S} +9 C u0 p0 c0 {1,S} {8,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C8H10O(95) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {4,S} {5,D} {19,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} + +C4H3O4(96) +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {8,D} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {9,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {8,S} {11,S} +8 C u0 p0 c0 {1,S} {3,D} {7,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +CH2O(97) +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C4H8OOH1-3O2(98) +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {17,S} +4 O u1 p2 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C4H3O4(99) +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,D} +3 O u1 p2 c0 {1,S} +4 O u0 p2 c0 {8,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +6 C u0 p0 c0 {5,S} {8,D} {10,S} +7 C u0 p0 c0 {2,D} {5,S} {11,S} +8 C u0 p0 c0 {4,D} {6,D} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C4H9O4(100) +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {17,S} +4 O u0 p2 c0 {2,S} {16,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +6 C u0 p0 c0 {5,S} {8,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 C u1 p0 c0 {2,S} {6,S} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} + +C7H8O(101) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {7,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 C u0 p0 c0 {2,S} {8,D} {13,S} +7 C u0 p0 c0 {4,S} {5,D} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +NC4KET13(102) +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {3,D} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} + +C8H11O(103) +multiplicity 2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +7 C u1 p0 c0 {2,S} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C6H8O(104) +multiplicity 3 +1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u1 p0 c0 {4,S} {6,S} {13,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C8H13O2(105) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,S} {23,S} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {2,S} {9,S} {17,S} +7 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {5,S} {10,D} +9 C u1 p0 c0 {6,S} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {22,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {2,S} + +C8H12O2(106) +1 O u0 p2 c0 {7,S} {9,S} +2 O u0 p2 c0 {9,S} {22,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {10,S} {21,S} +9 C u0 p0 c0 {1,S} {2,S} {10,D} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {2,S} + +C4H3O4(107) +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {8,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u1 p0 c0 {5,S} {7,S} {10,S} +7 C u0 p0 c0 {2,S} {4,D} {6,S} +8 C u0 p0 c0 {3,D} {5,S} {11,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {8,S} + +C8H12O2(108) +multiplicity 3 +1 O u0 p2 c0 {10,S} {22,S} +2 O u1 p2 c0 {7,S} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {21,S} +10 C u1 p0 c0 {1,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {1,S} + +C8H10O(109) +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {8,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C3H3O3(110) +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +C8H10O(111) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {17,S} +7 C u0 p0 c0 {4,D} {8,S} {16,S} +8 C u0 p0 c0 {7,S} {9,D} {15,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(112) +multiplicity 3 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u1 p0 c0 {2,S} {4,S} {13,S} +4 C u0 p0 c0 {3,S} {6,D} {14,S} +5 C u0 p0 c0 {1,D} {6,S} {7,S} +6 C u0 p0 c0 {4,D} {5,S} {17,S} +7 C u0 p0 c0 {5,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {15,S} +9 C u1 p0 c0 {8,S} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C3H3O3(113) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u1 p0 c0 {4,S} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} + +CO2(114) +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +CH2CHO(115) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C4H3O4(116) +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {8,D} +5 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +7 C u1 p0 c0 {5,S} {6,S} {11,S} +8 C u0 p0 c0 {1,S} {4,D} {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C3H3O2(117) +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C3H3O2(118) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u1 p0 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CH3CHO(119) +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +O2CH2CHO(120) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C8H10O(121) +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {4,S} {8,D} +7 C u0 p0 c0 {1,S} {5,S} {9,D} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C8H10O(122) +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {9,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {5,S} {6,D} {18,S} +9 C u0 p0 c0 {6,S} {7,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C6H8O(123) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {7,D} {13,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +H2O2(124) +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C6H8O(125) +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 C u0 p0 c0 {5,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C6H8O(126) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {12,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C8H10O(127) +1 O u0 p2 c0 {4,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {9,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {1,S} {7,D} {17,S} +9 C u0 p0 c0 {5,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(128) +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {2,S} {9,D} {14,S} +8 C u0 p0 c0 {4,S} {6,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(129) +multiplicity 3 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {9,S} {14,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 C u1 p0 c0 {7,S} {16,S} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H10O(130) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {13,S} +8 C u0 p0 c0 {6,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C8H10O(131) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {3,S} {8,D} {13,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {9,D} {14,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {7,D} {16,S} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C6H8O(132) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {4,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} + +C8H10O(133) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {4,D} {8,S} {16,S} +8 C u0 p0 c0 {6,D} {7,S} {17,S} +9 C u0 p0 c0 {5,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C6H8O(134) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {7,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C8H10O(135) +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {8,D} +5 C u0 p0 c0 {1,S} {7,S} {9,D} +6 C u0 p0 c0 {3,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {17,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C7H8O(136) +1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {16,S} +8 C u0 p0 c0 {1,D} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H10(137) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p1 c0 {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C8H10O(138) +1 O u0 p2 c0 {4,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {1,S} {7,D} {17,S} +9 C u0 p0 c0 {5,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C5H5O(139) +multiplicity 2 +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {8,S} +4 C u1 p0 c0 {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {4,S} {5,T} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C8H10O(140) +1 O u0 p2 c0 {5,S} {6,S} +2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {9,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {2,S} {8,D} +6 C u0 p0 c0 {1,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u0 p0 c0 {5,D} {7,S} {19,S} +9 C u0 p1 c0 {2,S} {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C4H8OOH1-4(141) +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C6H8O(142) +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 C u0 p1 c0 {2,S} {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} + +C5H4O3(143) +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {7,D} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {11,S} +7 C u0 p0 c0 {2,D} {6,S} {8,S} +8 C u0 p0 c0 {3,D} {7,S} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} + +C6H7O3(144) +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S} +5 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {9,S} +7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 C u0 p0 c0 {5,S} {6,D} {14,S} +9 C u0 p0 c0 {6,S} {7,D} {16,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} + +C8H10O(145) +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C3H3(146) +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C7H8O(147) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {7,D} {11,S} +6 C u0 p0 c0 {3,S} {8,D} {12,S} +7 C u0 p0 c0 {5,D} {13,S} {14,S} +8 C u0 p0 c0 {6,D} {15,S} {16,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C8H10O(148) +1 O u0 p2 c0 {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {3,S} {8,D} +7 C u0 p0 c0 {1,S} {5,S} {9,D} +8 C u0 p0 c0 {2,S} {6,D} {18,S} +9 C u0 p0 c0 {3,S} {7,D} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +HCO(149) +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C2H3CHO(150) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C3H5-A(151) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H5O2(152) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +[CH]1CC1(153) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C6H8(154) +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,D} {10,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {7,S} +4 C u0 p0 c0 {2,D} {6,S} {9,S} +5 C u1 p0 c0 {3,S} {11,S} {12,S} +6 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C6H8(155) +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +cC6H8-13(156) +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {3,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8(157) +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C6H8(158) +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H5(159) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 C u1 p0 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C6H8O(160) +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +C2H4O1-2(210) +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C8H11O2(4333) +multiplicity 2 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {21,S} +9 C u1 p0 c0 {8,S} {10,S} {20,S} +10 C u0 p0 c0 {1,S} {2,D} {9,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} + +C8H11O2(5959) +multiplicity 2 +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {5,S} {8,S} +8 C u1 p0 c0 {7,S} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {21,S} +10 C u0 p0 c0 {2,D} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C8H11O2(24366) +multiplicity 2 +1 O u0 p2 c0 {8,D} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +7 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +8 C u0 p0 c0 {1,D} {5,S} {6,S} +9 C u1 p0 c0 {6,S} {10,D} +10 C u0 p0 c0 {2,D} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} + +C7H11O(24371) +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,D} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u1 p0 c0 {7,D} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C7H11O(24507) +multiplicity 2 +1 O u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {1,S} {5,D} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {18,S} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C5H6O(24544) +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C7H11O3(24606) +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {8,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {15,S} +6 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {2,D} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C7H11O3(24711) +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u1 p2 c0 {9,S} +4 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {15,S} +6 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {2,S} {10,S} {19,S} {20,S} +9 C u0 p0 c0 {3,S} {5,S} {10,D} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C7H10O3(25010) +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {10,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {3,D} {4,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {2,S} {9,D} {20,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C7H10O3(25333) +multiplicity 3 +1 O u1 p2 c0 {6,S} +2 O u1 p2 c0 {8,S} +3 O u0 p2 c0 {10,D} +4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {4,S} {8,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {2,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {10,S} {19,S} +10 C u0 p0 c0 {3,D} {9,S} {20,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C7H10O3(25367) +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {9,D} +3 O u0 p2 c0 {10,D} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {9,S} {10,S} {16,S} +8 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +9 C u0 p0 c0 {2,D} {4,S} {7,S} +10 C u0 p0 c0 {3,D} {7,S} {20,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} + +C7H10O3(25429) +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {8,S} {10,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {2,S} {3,D} {4,S} +9 C u0 p0 c0 {1,S} {10,D} {19,S} +10 C u0 p0 c0 {2,S} {9,D} {20,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C7H10O3(25732) +multiplicity 3 +1 O u0 p2 c0 {8,S} {9,S} +2 O u0 p2 c0 {8,D} +3 O u1 p2 c0 {10,S} +4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u1 p0 c0 {5,S} {8,S} {18,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {19,S} +10 C u0 p0 c0 {3,S} {9,D} {20,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C8H10O2(24305) +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {7,D} {8,S} +7 C u0 p0 c0 {4,S} {6,D} {18,S} +8 C u0 p0 c0 {6,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {1,S} {2,D} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C8H10O2(26227) +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {8,S} {10,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {9,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 C u0 p0 c0 {6,S} {7,D} {20,S} +10 C u0 p0 c0 {1,S} {2,D} {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C8H10O2(26341) +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {14,S} +4 C u0 p0 c0 {3,S} {10,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {3,S} {8,D} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 C u0 p0 c0 {1,S} {2,D} {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C8H10O2(26453) +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {10,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {7,S} {9,S} {11,S} +5 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {5,S} {10,S} {14,S} {15,S} +7 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {9,D} {20,S} +9 C u0 p0 c0 {4,S} {8,D} {19,S} +10 C u0 p0 c0 {1,S} {2,D} {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C4H5(3487) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u1 p0 c0 {1,S} {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C7H10O3(26177) +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {6,S} {9,S} +3 O u0 p2 c0 {10,D} +4 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {10,S} {15,S} +7 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {5,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {2,S} {8,D} +10 C u0 p0 c0 {3,D} {6,S} {20,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} + +C6H8(3649) +multiplicity 3 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {6,S} {11,S} +4 C u0 p0 c0 {5,S} {6,D} {12,S} +5 C u1 p0 c0 {4,S} {13,S} {14,S} +6 C u1 p0 c0 {3,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H8(29038) +multiplicity 3 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 C u1 p0 c0 {2,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +[CH]C-2(1795) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p1 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C6H8(14879) +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {4,S} {5,D} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +VA(179) +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C5H4O(1985) +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C5H5O2(1688) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {3,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {6,D} {9,S} +6 C u0 p0 c0 {4,S} {5,D} {10,S} +7 C u0 p0 c0 {4,D} {11,S} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} + +C5H5O2(29887) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S} +5 C u1 p0 c0 {3,S} {6,S} {10,S} +6 C u0 p0 c0 {2,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} + +C5H5O2(29889) +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {3,D} {6,S} {8,S} +6 C u0 p0 c0 {2,D} {5,S} {10,S} +7 C u0 p0 c0 {4,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} + +C5H5O2(29976) +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u1 p0 c0 {4,S} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C4H5O(30000) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u1 p0 c0 {4,D} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C4H5O(15097) +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u1 p0 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H5O3(30016) +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} + +C6H6O(1513) +multiplicity 3 +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {7,S} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {8,S} +6 C u1 p0 c0 {1,S} {5,S} {11,S} +7 C u1 p0 c0 {4,S} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} + +C6H6O(3156) +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {11,S} +7 C u0 p0 c0 {1,S} {6,D} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} + +C6H6O3(30430) +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {9,S} +3 O u0 p2 c0 {1,S} {5,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {14,S} +8 C u0 p0 c0 {7,S} {9,D} {13,S} +9 C u0 p0 c0 {2,S} {8,D} {15,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} + +C6H6O3(30498) +multiplicity 3 +1 O u0 p2 c0 {6,S} {9,S} +2 O u1 p2 c0 {4,S} +3 O u1 p2 c0 {5,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {14,S} +8 C u0 p0 c0 {7,S} {9,D} {13,S} +9 C u0 p0 c0 {1,S} {8,D} {15,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} + +C5H4O2(1788) +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {8,S} +6 C u0 p0 c0 {1,S} {5,D} {10,S} +7 C u0 p0 c0 {2,D} {3,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +[CH2][O](5484) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C4H5O3(30145) +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u1 p2 c0 {6,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {4,S} {7,D} +7 C u0 p0 c0 {5,S} {6,D} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} + +C4H5O5(31087) +multiplicity 2 +1 O u0 p2 c0 {2,S} {7,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {9,D} +5 O u1 p2 c0 {3,S} +6 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +8 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +9 C u0 p0 c0 {4,D} {6,S} {8,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} + +C4H4O3(31010) +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {2,S} {6,D} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C4H4O3(31194) +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 O u1 p2 c0 {5,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {10,S} +7 C u0 p0 c0 {3,D} {6,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C4H4O3(31211) +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 C u0 p0 c0 {3,D} {4,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} + +C4H4O3(31294) +multiplicity 3 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 O u1 p2 c0 {7,S} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u1 p0 c0 {4,S} {10,S} {11,S} +7 C u0 p0 c0 {3,S} {5,D} {9,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C4H4O3(31332) +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} + +C4H4O3(31267) +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {10,S} +7 C u0 p0 c0 {2,S} {6,D} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C5H4O2(30660) +multiplicity 3 +1 O u1 p2 c0 {5,S} +2 O u1 p2 c0 {6,S} +3 C u0 p0 c0 {4,S} {5,D} {8,S} +4 C u0 p0 c0 {3,S} {7,D} {9,S} +5 C u0 p0 c0 {1,S} {3,D} {10,S} +6 C u0 p0 c0 {2,S} {7,D} {11,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C6H8(29028) +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C6H8(34044) +multiplicity 3 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u1 p0 c0 {1,S} {9,S} {10,S} +5 C u1 p0 c0 {1,S} {11,S} {14,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} + +prod_3(1262) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C6H8(34043) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C4H4O3(31270) +multiplicity 3 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 C u1 p0 c0 {3,D} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + From 65c92f56c6137ab50cb4c0eb0919dbed3f137b35 Mon Sep 17 00:00:00 2001 From: NellyMitnik <89458314+NellyMitnik@users.noreply.github.com> Date: Wed, 22 Nov 2023 10:04:09 +0200 Subject: [PATCH 2/4] Update README.md minor grammar fix --- FluxDiagrams/FD_JSR_T3/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/FluxDiagrams/FD_JSR_T3/README.md b/FluxDiagrams/FD_JSR_T3/README.md index d17f7e5..9c7a788 100755 --- a/FluxDiagrams/FD_JSR_T3/README.md +++ b/FluxDiagrams/FD_JSR_T3/README.md @@ -3,4 +3,4 @@ In t3 env, install the package `pdf2image` by `conda install pdf2image`. Copy and paste your chemkin output file from RMG (`output.yaml`) and the `species_dictionary.txt` in `models` folder. Edit your project name and JSR parameters in `FD.ipynb` file and run it in t3_env. -This script create a FD with molecular structure images inside the graph nodes. +This script creates a FD with molecular structure images inside the graph nodes. From 4458a6aaaafd70ba078a3f28e16dc9c8ffd15334 Mon Sep 17 00:00:00 2001 From: NellyMitnik <89458314+NellyMitnik@users.noreply.github.com> Date: Sun, 26 Nov 2023 15:32:29 +0200 Subject: [PATCH 3/4] Update README.md Added a picture of a flux diagram --- FluxDiagrams/FD_JSR_T3/README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/FluxDiagrams/FD_JSR_T3/README.md b/FluxDiagrams/FD_JSR_T3/README.md index 9c7a788..722fa49 100755 --- a/FluxDiagrams/FD_JSR_T3/README.md +++ b/FluxDiagrams/FD_JSR_T3/README.md @@ -4,3 +4,4 @@ In t3 env, install the package `pdf2image` by `conda install pdf2image`. Copy and paste your chemkin output file from RMG (`output.yaml`) and the `species_dictionary.txt` in `models` folder. Edit your project name and JSR parameters in `FD.ipynb` file and run it in t3_env. This script creates a FD with molecular structure images inside the graph nodes. +![flux_diagram_2 0_s_modified](https://github.com/DanaResearchGroup/DRGScripts/assets/89458314/51c51a8d-51c6-4aea-861b-27a03ae7d7a3) From d218ece101a9003079d220fe3fcae5fe753c3eeb Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Sun, 26 Nov 2023 16:51:00 +0200 Subject: [PATCH 4/4] removed a redundant node and increased edge penwidth --- .../2BF(1)/flux_diagram_2.0_s.dot | 0 .../2BF(1)/flux_diagram_2.0_s.png | Bin .../2BF(1)/flux_diagram_2.0_s_modified.dot | 103 +++++++++--------- .../2BF(1)/flux_diagram_2.0_s_modified.png | Bin 1904581 -> 1874915 bytes FluxDiagrams/FD_JSR_T3/FD_funcs.py | 19 +++- 5 files changed, 65 insertions(+), 57 deletions(-) mode change 100755 => 100644 FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s.dot mode change 100755 => 100644 FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s.png mode change 100755 => 100644 FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s_modified.dot mode change 100755 => 100644 FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s_modified.png diff --git a/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s.dot b/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s.dot old mode 100755 new mode 100644 diff --git a/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s.png b/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s.png old mode 100755 new mode 100644 diff --git a/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s_modified.dot b/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s_modified.dot old mode 100755 new mode 100644 index 70a9f7f..a34a99c --- a/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s_modified.dot +++ b/FluxDiagrams/FD_JSR_T3/2BF_xmr_2036_flux_diagrams/flux_diagrams/2BF(1)/flux_diagram_2.0_s_modified.dot @@ -4,88 +4,87 @@ label="Flux diagram at 2.0 s, ROP range: [3.94e-20, 2.08e-05] mol/cm³/s)"; "2BF(1)" [fillcolor="#DCE5F4", fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCCCC1=CC=CO1.png", label="", penwidth="4.0", style=filled, xlabel="1.79e-02"]; "C5H5O(25)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]C1=CC=CO1.png", label="", penwidth="2.612174003285728", xlabel="6.59e-08"]; "NC3H7(24)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]CC.png", label="", penwidth="2.188045771722405", xlabel="1.44e-09"]; -"2BF(1)" -> "C5H5O(25)" [arrowhead=vee, fontsize=28, label="1.0\n- NC3H7(24)", penwidth="4.0"]; -"2BF(1)" -> "NC3H7(24)" [arrowhead=vee, fontsize=28, label="1.0\n- C5H5O(25)", penwidth="4.0"]; +"2BF(1)" -> "C5H5O(25)" [arrowhead=vee, fontsize=28, label="1.0\n- NC3H7(24)", penwidth="12.0"]; +"2BF(1)" -> "NC3H7(24)" [arrowhead=vee, fontsize=28, label="1.0\n- C5H5O(25)", penwidth="12.0"]; "NC3H7O2(27)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCCO[O].png", label="", penwidth="2.315484363086707", xlabel="4.54e-09"]; -"NC3H7(24)" -> "NC3H7O2(27)" [arrowhead=vee, fontsize=28, label="0.7\n+ O2(16)", penwidth="3.9531118597733945"]; +"NC3H7(24)" -> "NC3H7O2(27)" [arrowhead=vee, fontsize=28, label="0.7\n+ O2(16)", penwidth="11.859335579320184"]; "C2H4(30)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=C.png", label="", penwidth="2.4850666138707735", xlabel="2.09e-08"]; "CH3(29)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH3].png", label="", penwidth="2.401348802017171", xlabel="9.85e-09"]; -"NC3H7(24)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="0.3\n- CH3(29)", penwidth="3.86596075946327"]; -"NC3H7(24)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="0.3\n- C2H4(30)", penwidth="3.86596075946327"]; +"NC3H7(24)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="0.3\n- CH3(29)", penwidth="11.59788227838981"]; +"NC3H7(24)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="0.3\n- C2H4(30)", penwidth="11.59788227838981"]; "CH3O2(42)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CO[O].png", label="", penwidth="2.392472901616007", xlabel="9.09e-09"]; -"CH3(29)" -> "CH3O2(42)" [arrowhead=vee, fontsize=28, label="0.1\n+ O2(16)", penwidth="3.7785081320393186"]; +"CH3(29)" -> "CH3O2(42)" [arrowhead=vee, fontsize=28, label="0.1\n+ O2(16)", penwidth="11.335524396117956"]; "2BF_radical_3(8)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCC[CH]C1=CC=CO1.png", label="", penwidth="2.036769852662828", xlabel="3.68e-10"]; "CH4(72)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C.png", label="", penwidth="2.1435799395523945", xlabel="9.63e-10"]; -"CH3(29)" -> "2BF_radical_3(8)" [arrowhead=vee, fontsize=28, label="5.3e-03\n+ 2BF(1)\n- CH4(72)", penwidth="3.4116450697646012"]; -"CH3(29)" -> "CH4(72)" [arrowhead=vee, fontsize=28, label="5.3e-03\n+ 2BF(1)\n- 2BF_radical_3(8)", penwidth="3.4116450697646012"]; +"CH3(29)" -> "2BF_radical_3(8)" [arrowhead=vee, fontsize=28, label="5.3e-03\n+ 2BF(1)\n- CH4(72)", penwidth="10.234935209293804"]; +"CH3(29)" -> "CH4(72)" [arrowhead=vee, fontsize=28, label="5.3e-03\n+ 2BF(1)\n- 2BF_radical_3(8)", penwidth="10.234935209293804"]; "H2O(75)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/O.png", label="", penwidth="2.090287591196239", xlabel="5.96e-10"]; -"CH4(72)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="4.2e-11\n+ OH_rad(18)\n- H2O(75)", penwidth="1.3219434735452613"]; -"CH4(72)" -> "H2O(75)" [arrowhead=vee, fontsize=28, label="4.2e-11\n+ OH_rad(18)\n- CH3(29)", penwidth="1.3219434735452613"]; +"CH4(72)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="4.2e-11\n+ OH_rad(18)\n- H2O(75)", penwidth="3.965830420635784"]; +"CH4(72)" -> "H2O(75)" [arrowhead=vee, fontsize=28, label="4.2e-11\n+ OH_rad(18)\n- CH3(29)", penwidth="3.965830420635784"]; "C2H5(35)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C[CH2].png", label="", penwidth="1.8514000200063356", xlabel="6.91e-11"]; "C6H6O(65)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=CC1=CC=CO1.png", label="", penwidth="2.0824718125393273", xlabel="5.55e-10"]; -"2BF_radical_3(8)" -> "C2H5(35)" [arrowhead=vee, fontsize=28, label="7.1e-03\n- C6H6O(65)", penwidth="3.4452085029301682"]; -"2BF_radical_3(8)" -> "C6H6O(65)" [arrowhead=vee, fontsize=28, label="7.1e-03\n- C2H5(35)", penwidth="3.4452085029301682"]; +"2BF_radical_3(8)" -> "C2H5(35)" [arrowhead=vee, fontsize=28, label="7.1e-03\n- C6H6O(65)", penwidth="10.335625508790505"]; +"2BF_radical_3(8)" -> "C6H6O(65)" [arrowhead=vee, fontsize=28, label="7.1e-03\n- C2H5(35)", penwidth="10.335625508790505"]; "C8H10O(84)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCC=CC1=CC=CO1.png", label="", penwidth="2.027507188097893", xlabel="3.38e-10"]; "hydroperoxyl(17)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[O]O.png", label="", penwidth="2.556360482655869", xlabel="3.98e-08"]; -"2BF_radical_3(8)" -> "C8H10O(84)" [arrowhead=vee, fontsize=28, label="4.1e-03\n+ O2(16)\n- hydroperoxyl(17)", penwidth="3.3833583478961424"]; -"2BF_radical_3(8)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="4.1e-03\n+ O2(16)\n- C8H10O(84)", penwidth="3.3833583478961424"]; +"2BF_radical_3(8)" -> "C8H10O(84)" [arrowhead=vee, fontsize=28, label="4.1e-03\n+ O2(16)\n- hydroperoxyl(17)", penwidth="10.150075043688428"]; +"2BF_radical_3(8)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="4.1e-03\n+ O2(16)\n- C8H10O(84)", penwidth="10.150075043688428"]; "H2O2(124)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/OO.png", label="", penwidth="1.9872940288030387", xlabel="2.35e-10"]; -"hydroperoxyl(17)" -> "2BF_radical_3(8)" [arrowhead=vee, fontsize=28, label="3.4e-03\n+ 2BF(1)\n- H2O2(124)", penwidth="3.3638947492663833"]; -"hydroperoxyl(17)" -> "H2O2(124)" [arrowhead=vee, fontsize=28, label="3.4e-03\n+ 2BF(1)\n- 2BF_radical_3(8)", penwidth="3.3638947492663833"]; +"hydroperoxyl(17)" -> "2BF_radical_3(8)" [arrowhead=vee, fontsize=28, label="3.4e-03\n+ 2BF(1)\n- H2O2(124)", penwidth="10.09168424779915"]; +"hydroperoxyl(17)" -> "H2O2(124)" [arrowhead=vee, fontsize=28, label="3.4e-03\n+ 2BF(1)\n- 2BF_radical_3(8)", penwidth="10.09168424779915"]; "C8H10O(94)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CC=CCC1=CC=CO1.png", label="", penwidth="1.801785192332098", xlabel="4.42e-11"]; -"C8H10O(84)" -> "C8H10O(94)" [arrowhead=vee, fontsize=28, label="1.0e-07", penwidth="2.195096798414099"]; +"C8H10O(84)" -> "C8H10O(94)" [arrowhead=vee, fontsize=28, label="1.0e-07", penwidth="6.585290395242298"]; "C6H6O(1513)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]C=C1C=C[CH]O1.png", label="", penwidth="0.6750911447314258", xlabel="1.71e-15"]; -"C6H6O(65)" -> "C6H6O(1513)" [arrowhead=vee, fontsize=28, label="1.3e-05", penwidth="2.7411355148848533"]; -"C2H5(35)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="7.4e-03\n+ O2(16)\n- hydroperoxyl(17)", penwidth="3.449363013738345"]; -"C2H5(35)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="7.4e-03\n+ O2(16)\n- C2H4(30)", penwidth="3.449363013738345"]; +"C6H6O(65)" -> "C6H6O(1513)" [arrowhead=vee, fontsize=28, label="1.3e-05", penwidth="8.22340654465456"]; +"C2H5(35)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="7.4e-03\n+ O2(16)\n- hydroperoxyl(17)", penwidth="10.348089041215035"]; +"C2H5(35)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="7.4e-03\n+ O2(16)\n- C2H4(30)", penwidth="10.348089041215035"]; "C2H5O2(78)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCO[O].png", label="", penwidth="1.8624871929700146", xlabel="7.64e-11"]; -"C2H5(35)" -> "C2H5O2(78)" [arrowhead=vee, fontsize=28, label="1.4e-03\n+ O2(16)", penwidth="3.2645507829701628"]; -"C2H5O2(78)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="2.5e-04\n- hydroperoxyl(17)", penwidth="3.0694974726307223"]; -"C2H5O2(78)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="2.5e-04\n- C2H4(30)", penwidth="3.0694974726307223"]; +"C2H5(35)" -> "C2H5O2(78)" [arrowhead=vee, fontsize=28, label="1.4e-03\n+ O2(16)", penwidth="9.793652348910488"]; +"C2H5O2(78)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="2.5e-04\n- hydroperoxyl(17)", penwidth="9.208492417892167"]; +"C2H5O2(78)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="2.5e-04\n- C2H4(30)", penwidth="9.208492417892167"]; "CH2O(97)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=O.png", label="", penwidth="2.1080928371049925", xlabel="7.00e-10"]; "CH3CHO(119)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CC=O.png", label="", penwidth="1.5768731519797812", xlabel="5.81e-12"]; -"CH3O2(42)" -> "CH2O(97)" [arrowhead=vee, fontsize=28, label="1.9e-15\n+ C2H3(92)\n- CH3CHO(119)", penwidth="0.2"]; -"CH3O2(42)" -> "CH3CHO(119)" [arrowhead=vee, fontsize=28, label="1.9e-15\n+ C2H3(92)\n- CH2O(97)", penwidth="0.2"]; +"CH3O2(42)" -> "CH2O(97)" [arrowhead=vee, fontsize=28, label="1.9e-15\n+ C2H3(92)\n- CH3CHO(119)", penwidth="0.6000000000000001"]; +"CH3O2(42)" -> "CH3CHO(119)" [arrowhead=vee, fontsize=28, label="1.9e-15\n+ C2H3(92)\n- CH2O(97)", penwidth="0.6000000000000001"]; "CH2CHO(115)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]C=O.png", label="", penwidth="1.5736927099632012", xlabel="5.65e-12"]; "H_rad(19)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[H].png", label="", penwidth="1.7295321149786738", xlabel="2.30e-11"]; -"C2H4(30)" -> "CH2CHO(115)" [arrowhead=vee, fontsize=28, label="1.0e-09\n+ O(73)\n- H_rad(19)", penwidth="1.6795506821455728"]; -"C2H4(30)" -> "H_rad(19)" [arrowhead=vee, fontsize=28, label="1.0e-09\n+ O(73)\n- CH2CHO(115)", penwidth="1.6795506821455728"]; +"C2H4(30)" -> "CH2CHO(115)" [arrowhead=vee, fontsize=28, label="1.0e-09\n+ O(73)\n- H_rad(19)", penwidth="5.038652046436718"]; +"C2H4(30)" -> "H_rad(19)" [arrowhead=vee, fontsize=28, label="1.0e-09\n+ O(73)\n- CH2CHO(115)", penwidth="5.038652046436718"]; "C2H3(92)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH]=C.png", label="", penwidth="1.000517889814375", xlabel="3.22e-14"]; -"C2H4(30)" -> "C2H3(92)" [arrowhead=vee, fontsize=28, label="9.9e-10\n+ OH_rad(18)\n- H2O(75)", penwidth="1.6759920533736867"]; -"C2H4(30)" -> "H2O(75)" [arrowhead=vee, fontsize=28, label="9.9e-10\n+ OH_rad(18)\n- C2H3(92)", penwidth="1.6759920533736867"]; +"C2H4(30)" -> "C2H3(92)" [arrowhead=vee, fontsize=28, label="9.9e-10\n+ OH_rad(18)\n- H2O(75)", penwidth="5.02797616012106"]; +"C2H4(30)" -> "H2O(75)" [arrowhead=vee, fontsize=28, label="9.9e-10\n+ OH_rad(18)\n- C2H3(92)", penwidth="5.02797616012106"]; "HCO(149)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH]=O.png", label="", penwidth="0.8280579445302036", xlabel="6.79e-15"]; -"C2H4(30)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="4.6e-10\n+ O(73)\n- HCO(149)", penwidth="1.5894377866407674"]; -"C2H4(30)" -> "HCO(149)" [arrowhead=vee, fontsize=28, label="4.6e-10\n+ O(73)\n- CH3(29)", penwidth="1.5894377866407674"]; +"C2H4(30)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="4.6e-10\n+ O(73)\n- HCO(149)", penwidth="4.768313359922303"]; +"C2H4(30)" -> "HCO(149)" [arrowhead=vee, fontsize=28, label="4.6e-10\n+ O(73)\n- CH3(29)", penwidth="4.768313359922303"]; "C2H4O1-2(210)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C1CO1.png", label="", penwidth="1.5734867102761336", xlabel="5.64e-12"]; "OH_rad(18)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[OH].png", label="", penwidth="1.5914581795871836", xlabel="6.63e-12"]; -"C2H4(30)" -> "C2H4O1-2(210)" [arrowhead=vee, fontsize=28, label="2.7e-10\n+ hydroperoxyl(17)\n- OH_rad(18)", penwidth="1.5291712566106568"]; -"C2H4(30)" -> "OH_rad(18)" [arrowhead=vee, fontsize=28, label="2.7e-10\n+ hydroperoxyl(17)\n- C2H4O1-2(210)", penwidth="1.5291712566106568"]; -"C2H4(30)" -> "C2H3(92)" [arrowhead=vee, fontsize=28, label="2.0e-10\n+ CH3(29)\n- CH4(72)", penwidth="1.4942009953620132"]; -"C2H4(30)" -> "CH4(72)" [arrowhead=vee, fontsize=28, label="2.0e-10\n+ CH3(29)\n- C2H3(92)", penwidth="1.4942009953620132"]; +"C2H4(30)" -> "C2H4O1-2(210)" [arrowhead=vee, fontsize=28, label="2.7e-10\n+ hydroperoxyl(17)\n- OH_rad(18)", penwidth="4.58751376983197"]; +"C2H4(30)" -> "OH_rad(18)" [arrowhead=vee, fontsize=28, label="2.7e-10\n+ hydroperoxyl(17)\n- C2H4O1-2(210)", penwidth="4.58751376983197"]; +"C2H4(30)" -> "C2H3(92)" [arrowhead=vee, fontsize=28, label="2.0e-10\n+ CH3(29)\n- CH4(72)", penwidth="4.4826029860860395"]; +"C2H4(30)" -> "CH4(72)" [arrowhead=vee, fontsize=28, label="2.0e-10\n+ CH3(29)\n- C2H3(92)", penwidth="4.4826029860860395"]; "C3H6(33)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=CC.png", label="", penwidth="2.555738729087293", xlabel="3.96e-08"]; -"NC3H7O2(27)" -> "C3H6(33)" [arrowhead=vee, fontsize=28, label="0.6\n- hydroperoxyl(17)", penwidth="3.939224199258321"]; -"NC3H7O2(27)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="0.6\n- C3H6(33)", penwidth="3.939224199258321"]; +"NC3H7O2(27)" -> "C3H6(33)" [arrowhead=vee, fontsize=28, label="0.6\n- hydroperoxyl(17)", penwidth="11.817672597774962"]; +"NC3H7O2(27)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="0.6\n- C3H6(33)", penwidth="11.817672597774962"]; "C3H5-A(151)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]C=C.png", label="", penwidth="1.0881273166628027", xlabel="7.09e-14"]; -"C3H6(33)" -> "C3H5-A(151)" [arrowhead=vee, fontsize=28, label="3.0e-07\n+ O2(16)\n- hydroperoxyl(17)", penwidth="2.3147644387955335"]; -"C3H6(33)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="3.0e-07\n+ O2(16)\n- C3H5-A(151)", penwidth="2.3147644387955335"]; -"C3H6(33)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="2.7e-08\n+ H_rad(19)\n- CH3(29)", penwidth="2.0464706596372055"]; -"C3H6(33)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="2.7e-08\n+ H_rad(19)\n- C2H4(30)", penwidth="2.0464706596372055"]; +"C3H6(33)" -> "C3H5-A(151)" [arrowhead=vee, fontsize=28, label="3.0e-07\n+ O2(16)\n- hydroperoxyl(17)", penwidth="6.9442933163866005"]; +"C3H6(33)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="3.0e-07\n+ O2(16)\n- C3H5-A(151)", penwidth="6.9442933163866005"]; +"C3H6(33)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="2.7e-08\n+ H_rad(19)\n- CH3(29)", penwidth="6.139411978911617"]; +"C3H6(33)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="2.7e-08\n+ H_rad(19)\n- C2H4(30)", penwidth="6.139411978911617"]; "C5H5O3(28)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[O]OCC1=CC=CO1.png", label="", penwidth="1.7073248967845482", xlabel="1.89e-11"]; -"C5H5O(25)" -> "C5H5O3(28)" [arrowhead=vee, fontsize=28, label="4.0e-04\n+ O2(16)", penwidth="3.12170970095839"]; +"C5H5O(25)" -> "C5H5O3(28)" [arrowhead=vee, fontsize=28, label="4.0e-04\n+ O2(16)", penwidth="9.36512910287517"]; "C4H3O2(83)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/O=C1[CH]C=CO1.png", label="", penwidth="1.8299002323373423", xlabel="5.69e-11"]; -"C5H5O(25)" -> "C4H3O2(83)" [arrowhead=vee, fontsize=28, label="2.6e-04\n+ O2(16)\n- CH2O(97)", penwidth="3.074598296079152"]; -"C5H5O(25)" -> "CH2O(97)" [arrowhead=vee, fontsize=28, label="2.6e-04\n+ O2(16)\n- C4H3O2(83)", penwidth="3.074598296079152"]; +"C5H5O(25)" -> "C4H3O2(83)" [arrowhead=vee, fontsize=28, label="2.6e-04\n+ O2(16)\n- CH2O(97)", penwidth="9.223794888237455"]; +"C5H5O(25)" -> "CH2O(97)" [arrowhead=vee, fontsize=28, label="2.6e-04\n+ O2(16)\n- C4H3O2(83)", penwidth="9.223794888237455"]; "C5H5O3(41)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/OOCC1=C[C]=CO1.png", label="", penwidth="0.9802057204380754", xlabel="2.68e-14"]; -"C5H5O(25)" -> "C5H5O3(41)" [arrowhead=vee, fontsize=28, label="2.2e-04\n+ O2(16)", penwidth="3.057274015018226"]; +"C5H5O(25)" -> "C5H5O3(41)" [arrowhead=vee, fontsize=28, label="2.2e-04\n+ O2(16)", penwidth="9.171822045054677"]; "C6H8O(125)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=C1C=CC(C)O1.png", label="", penwidth="1.5214776119856948", xlabel="3.53e-12"]; -"C5H5O(25)" -> "C6H8O(125)" [arrowhead=vee, fontsize=28, label="5.3e-05\n+ CH3(29)", penwidth="2.896574174876073"]; +"C5H5O(25)" -> "C6H8O(125)" [arrowhead=vee, fontsize=28, label="5.3e-05\n+ CH3(29)", penwidth="8.68972252462822"]; "C6H8O(134)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CC1C=CC(=O)C1.png", label="", penwidth="1.515827799335507", xlabel="3.35e-12"]; -"C5H5O(25)" -> "C6H8O(134)" [arrowhead=vee, fontsize=28, label="4.3e-05\n+ CH3(29)", penwidth="2.8732545753104417"]; +"C5H5O(25)" -> "C6H8O(134)" [arrowhead=vee, fontsize=28, label="4.3e-05\n+ CH3(29)", penwidth="8.619763725931325"]; "C5H5O2(1688)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=C1C=CC([O])O1.png", label="", penwidth="0.19999999999999973", xlabel="2.36e-17"]; -"C5H5O(25)" -> "C5H5O2(1688)" [arrowhead=vee, fontsize=28, label="4.0e-05\n+ hydroperoxyl(17)\n- OH_rad(18)", penwidth="2.86564497968172"]; -"C5H5O(25)" -> "OH_rad(18)" [arrowhead=vee, fontsize=28, label="4.0e-05\n+ hydroperoxyl(17)\n- C5H5O2(1688)", penwidth="2.86564497968172"]; +"C5H5O(25)" -> "C5H5O2(1688)" [arrowhead=vee, fontsize=28, label="4.0e-05\n+ hydroperoxyl(17)\n- OH_rad(18)", penwidth="8.596934939045159"]; +"C5H5O(25)" -> "OH_rad(18)" [arrowhead=vee, fontsize=28, label="4.0e-05\n+ hydroperoxyl(17)\n- C5H5O2(1688)", penwidth="8.596934939045159"]; "C5H4O2(1788)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/O=CC1=CC=CO1.png", label="", penwidth="1.5142583641790928", xlabel="3.31e-12"]; -"C5H5O(25)" -> "C5H4O2(1788)" [arrowhead=vee, fontsize=28, label="3.5e-05\n+ O2(16)\n- OH_rad(18)", penwidth="2.8490362024306353"]; -"C5H5O(25)" -> "OH_rad(18)" [arrowhead=vee, fontsize=28, label="3.5e-05\n+ O2(16)\n- C5H4O2(1788)", penwidth="2.8490362024306353"]; -"\n" [image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/O=CC1=CC=CO1.png", label=""]; +"C5H5O(25)" -> "C5H4O2(1788)" [arrowhead=vee, fontsize=28, label="3.5e-05\n+ O2(16)\n- 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float(edge.get_attributes().get('penwidth')) + updated_penwidth = current_edge_penwidth * 3 + edge.set('penwidth', str(updated_penwidth)) # Iterate over nodes and add images for node in graph.get_nodes(): # Assume node names are enclosed in double quotes node_name = node.get_name().strip('"') - if node_name != r'\n': + #For some reason, get_nodes(), which is a list of nodes in graphs, gives another extra node with label "\\n" + #This redundant node is remove + if node_name.strip() != "\\n": # Check if the node has xlabel attribute if 'xlabel' in node.get_attributes(): # Get the current attributes @@ -122,10 +128,13 @@ def add_images_to_nodes(dict_species, dot_file_path, image_folder_path): smiles = dict_species[node_name] image_path = os.path.join(image_folder_path, f"{smiles}.png") - # Add the image to the node - if os.path.exists(image_path): - node.set_image(image_path) - node.set_label('') + # Add the image to the node + if os.path.exists(image_path): + node.set_image(image_path) + node.set_label('') + + else: + graph.del_node(node) # Save the new .dot file modified_dot_path = os.path.join(os.path.dirname(dot_file_path),'flux_diagram_2.0_s_modified.dot')

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+digraph G { +fontsize=30; +label="Flux diagram at 2.0 s, ROP range: [3.94e-20, 2.08e-05] mol/cm³/s)"; +"2BF(1)" [fillcolor="#DCE5F4", fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCCCC1=CC=CO1.png", label="", penwidth="4.0", style=filled, xlabel="1.79e-02"]; +"C5H5O(25)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]C1=CC=CO1.png", label="", penwidth="2.612174003285728", xlabel="6.59e-08"]; +"NC3H7(24)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]CC.png", label="", penwidth="2.188045771722405", xlabel="1.44e-09"]; +"2BF(1)" -> "C5H5O(25)" [arrowhead=vee, fontsize=28, label="1.0\n- NC3H7(24)", penwidth="4.0"]; +"2BF(1)" -> "NC3H7(24)" [arrowhead=vee, fontsize=28, label="1.0\n- C5H5O(25)", penwidth="4.0"]; +"NC3H7O2(27)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCCO[O].png", label="", penwidth="2.315484363086707", xlabel="4.54e-09"]; +"NC3H7(24)" -> "NC3H7O2(27)" [arrowhead=vee, fontsize=28, label="0.7\n+ O2(16)", penwidth="3.9531118597733945"]; +"C2H4(30)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=C.png", label="", penwidth="2.4850666138707735", xlabel="2.09e-08"]; +"CH3(29)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH3].png", label="", penwidth="2.401348802017171", xlabel="9.85e-09"]; +"NC3H7(24)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="0.3\n- CH3(29)", penwidth="3.86596075946327"]; +"NC3H7(24)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="0.3\n- C2H4(30)", penwidth="3.86596075946327"]; +"CH3O2(42)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CO[O].png", label="", penwidth="2.392472901616007", xlabel="9.09e-09"]; +"CH3(29)" -> "CH3O2(42)" [arrowhead=vee, fontsize=28, label="0.1\n+ O2(16)", penwidth="3.7785081320393186"]; +"2BF_radical_3(8)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCC[CH]C1=CC=CO1.png", label="", penwidth="2.036769852662828", xlabel="3.68e-10"]; +"CH4(72)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C.png", label="", penwidth="2.1435799395523945", xlabel="9.63e-10"]; +"CH3(29)" -> "2BF_radical_3(8)" [arrowhead=vee, fontsize=28, label="5.3e-03\n+ 2BF(1)\n- CH4(72)", penwidth="3.4116450697646012"]; +"CH3(29)" -> "CH4(72)" [arrowhead=vee, fontsize=28, label="5.3e-03\n+ 2BF(1)\n- 2BF_radical_3(8)", penwidth="3.4116450697646012"]; +"H2O(75)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/O.png", label="", penwidth="2.090287591196239", xlabel="5.96e-10"]; +"CH4(72)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="4.2e-11\n+ OH_rad(18)\n- H2O(75)", penwidth="1.3219434735452613"]; +"CH4(72)" -> "H2O(75)" [arrowhead=vee, fontsize=28, label="4.2e-11\n+ OH_rad(18)\n- CH3(29)", penwidth="1.3219434735452613"]; +"C2H5(35)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C[CH2].png", label="", penwidth="1.8514000200063356", xlabel="6.91e-11"]; +"C6H6O(65)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=CC1=CC=CO1.png", label="", penwidth="2.0824718125393273", xlabel="5.55e-10"]; +"2BF_radical_3(8)" -> "C2H5(35)" [arrowhead=vee, fontsize=28, label="7.1e-03\n- C6H6O(65)", penwidth="3.4452085029301682"]; +"2BF_radical_3(8)" -> "C6H6O(65)" [arrowhead=vee, fontsize=28, label="7.1e-03\n- C2H5(35)", penwidth="3.4452085029301682"]; +"C8H10O(84)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCC=CC1=CC=CO1.png", label="", penwidth="2.027507188097893", xlabel="3.38e-10"]; +"hydroperoxyl(17)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[O]O.png", label="", penwidth="2.556360482655869", xlabel="3.98e-08"]; +"2BF_radical_3(8)" -> "C8H10O(84)" [arrowhead=vee, fontsize=28, label="4.1e-03\n+ O2(16)\n- hydroperoxyl(17)", penwidth="3.3833583478961424"]; +"2BF_radical_3(8)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="4.1e-03\n+ O2(16)\n- C8H10O(84)", penwidth="3.3833583478961424"]; +"H2O2(124)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/OO.png", label="", penwidth="1.9872940288030387", xlabel="2.35e-10"]; +"hydroperoxyl(17)" -> "2BF_radical_3(8)" [arrowhead=vee, fontsize=28, label="3.4e-03\n+ 2BF(1)\n- H2O2(124)", penwidth="3.3638947492663833"]; +"hydroperoxyl(17)" -> "H2O2(124)" [arrowhead=vee, fontsize=28, label="3.4e-03\n+ 2BF(1)\n- 2BF_radical_3(8)", penwidth="3.3638947492663833"]; +"C8H10O(94)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CC=CCC1=CC=CO1.png", label="", penwidth="1.801785192332098", xlabel="4.42e-11"]; +"C8H10O(84)" -> "C8H10O(94)" [arrowhead=vee, fontsize=28, label="1.0e-07", penwidth="2.195096798414099"]; +"C6H6O(1513)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]C=C1C=C[CH]O1.png", label="", penwidth="0.6750911447314258", xlabel="1.71e-15"]; +"C6H6O(65)" -> "C6H6O(1513)" [arrowhead=vee, fontsize=28, label="1.3e-05", penwidth="2.7411355148848533"]; +"C2H5(35)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="7.4e-03\n+ O2(16)\n- hydroperoxyl(17)", penwidth="3.449363013738345"]; +"C2H5(35)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="7.4e-03\n+ O2(16)\n- C2H4(30)", penwidth="3.449363013738345"]; +"C2H5O2(78)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CCO[O].png", label="", penwidth="1.8624871929700146", xlabel="7.64e-11"]; +"C2H5(35)" -> "C2H5O2(78)" [arrowhead=vee, fontsize=28, label="1.4e-03\n+ O2(16)", penwidth="3.2645507829701628"]; +"C2H5O2(78)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="2.5e-04\n- hydroperoxyl(17)", penwidth="3.0694974726307223"]; +"C2H5O2(78)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="2.5e-04\n- C2H4(30)", penwidth="3.0694974726307223"]; +"CH2O(97)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=O.png", label="", penwidth="2.1080928371049925", xlabel="7.00e-10"]; +"CH3CHO(119)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CC=O.png", label="", penwidth="1.5768731519797812", xlabel="5.81e-12"]; +"CH3O2(42)" -> "CH2O(97)" [arrowhead=vee, fontsize=28, label="1.9e-15\n+ C2H3(92)\n- CH3CHO(119)", penwidth="0.2"]; +"CH3O2(42)" -> "CH3CHO(119)" [arrowhead=vee, fontsize=28, label="1.9e-15\n+ C2H3(92)\n- CH2O(97)", penwidth="0.2"]; +"CH2CHO(115)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]C=O.png", label="", penwidth="1.5736927099632012", xlabel="5.65e-12"]; +"H_rad(19)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[H].png", label="", penwidth="1.7295321149786738", xlabel="2.30e-11"]; +"C2H4(30)" -> "CH2CHO(115)" [arrowhead=vee, fontsize=28, label="1.0e-09\n+ O(73)\n- H_rad(19)", penwidth="1.6795506821455728"]; +"C2H4(30)" -> "H_rad(19)" [arrowhead=vee, fontsize=28, label="1.0e-09\n+ O(73)\n- CH2CHO(115)", penwidth="1.6795506821455728"]; +"C2H3(92)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH]=C.png", label="", penwidth="1.000517889814375", xlabel="3.22e-14"]; +"C2H4(30)" -> "C2H3(92)" [arrowhead=vee, fontsize=28, label="9.9e-10\n+ OH_rad(18)\n- H2O(75)", penwidth="1.6759920533736867"]; +"C2H4(30)" -> "H2O(75)" [arrowhead=vee, fontsize=28, label="9.9e-10\n+ OH_rad(18)\n- C2H3(92)", penwidth="1.6759920533736867"]; +"HCO(149)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH]=O.png", label="", penwidth="0.8280579445302036", xlabel="6.79e-15"]; +"C2H4(30)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="4.6e-10\n+ O(73)\n- HCO(149)", penwidth="1.5894377866407674"]; +"C2H4(30)" -> "HCO(149)" [arrowhead=vee, fontsize=28, label="4.6e-10\n+ O(73)\n- CH3(29)", penwidth="1.5894377866407674"]; +"C2H4O1-2(210)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C1CO1.png", label="", penwidth="1.5734867102761336", xlabel="5.64e-12"]; +"OH_rad(18)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[OH].png", label="", penwidth="1.5914581795871836", xlabel="6.63e-12"]; +"C2H4(30)" -> "C2H4O1-2(210)" [arrowhead=vee, fontsize=28, label="2.7e-10\n+ hydroperoxyl(17)\n- OH_rad(18)", penwidth="1.5291712566106568"]; +"C2H4(30)" -> "OH_rad(18)" [arrowhead=vee, fontsize=28, label="2.7e-10\n+ hydroperoxyl(17)\n- C2H4O1-2(210)", penwidth="1.5291712566106568"]; +"C2H4(30)" -> "C2H3(92)" [arrowhead=vee, fontsize=28, label="2.0e-10\n+ CH3(29)\n- CH4(72)", penwidth="1.4942009953620132"]; +"C2H4(30)" -> "CH4(72)" [arrowhead=vee, fontsize=28, label="2.0e-10\n+ CH3(29)\n- C2H3(92)", penwidth="1.4942009953620132"]; +"C3H6(33)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=CC.png", label="", penwidth="2.555738729087293", xlabel="3.96e-08"]; +"NC3H7O2(27)" -> "C3H6(33)" [arrowhead=vee, fontsize=28, label="0.6\n- hydroperoxyl(17)", penwidth="3.939224199258321"]; +"NC3H7O2(27)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="0.6\n- C3H6(33)", penwidth="3.939224199258321"]; +"C3H5-A(151)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[CH2]C=C.png", label="", penwidth="1.0881273166628027", xlabel="7.09e-14"]; +"C3H6(33)" -> "C3H5-A(151)" [arrowhead=vee, fontsize=28, label="3.0e-07\n+ O2(16)\n- hydroperoxyl(17)", penwidth="2.3147644387955335"]; +"C3H6(33)" -> "hydroperoxyl(17)" [arrowhead=vee, fontsize=28, label="3.0e-07\n+ O2(16)\n- C3H5-A(151)", penwidth="2.3147644387955335"]; +"C3H6(33)" -> "C2H4(30)" [arrowhead=vee, fontsize=28, label="2.7e-08\n+ H_rad(19)\n- CH3(29)", penwidth="2.0464706596372055"]; +"C3H6(33)" -> "CH3(29)" [arrowhead=vee, fontsize=28, label="2.7e-08\n+ H_rad(19)\n- C2H4(30)", penwidth="2.0464706596372055"]; +"C5H5O3(28)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/[O]OCC1=CC=CO1.png", label="", penwidth="1.7073248967845482", xlabel="1.89e-11"]; +"C5H5O(25)" -> "C5H5O3(28)" [arrowhead=vee, fontsize=28, label="4.0e-04\n+ O2(16)", penwidth="3.12170970095839"]; +"C4H3O2(83)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/O=C1[CH]C=CO1.png", label="", penwidth="1.8299002323373423", xlabel="5.69e-11"]; +"C5H5O(25)" -> "C4H3O2(83)" [arrowhead=vee, fontsize=28, label="2.6e-04\n+ O2(16)\n- CH2O(97)", penwidth="3.074598296079152"]; +"C5H5O(25)" -> "CH2O(97)" [arrowhead=vee, fontsize=28, label="2.6e-04\n+ O2(16)\n- C4H3O2(83)", penwidth="3.074598296079152"]; +"C5H5O3(41)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/OOCC1=C[C]=CO1.png", label="", penwidth="0.9802057204380754", xlabel="2.68e-14"]; +"C5H5O(25)" -> "C5H5O3(41)" [arrowhead=vee, fontsize=28, label="2.2e-04\n+ O2(16)", penwidth="3.057274015018226"]; +"C6H8O(125)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=C1C=CC(C)O1.png", label="", penwidth="1.5214776119856948", xlabel="3.53e-12"]; +"C5H5O(25)" -> "C6H8O(125)" [arrowhead=vee, fontsize=28, label="5.3e-05\n+ CH3(29)", penwidth="2.896574174876073"]; +"C6H8O(134)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/CC1C=CC(=O)C1.png", label="", penwidth="1.515827799335507", xlabel="3.35e-12"]; +"C5H5O(25)" -> "C6H8O(134)" [arrowhead=vee, fontsize=28, label="4.3e-05\n+ CH3(29)", penwidth="2.8732545753104417"]; +"C5H5O2(1688)" [fontsize=26, image="/home/nelly/Code/scripts/Flux_diagram_T3/models/images/C=C1C=CC([O])O1.png", label="", penwidth="0.19999999999999973", xlabel="2.36e-17"]; +"C5H5O(25)" -> "C5H5O2(1688)" [arrowhead=vee, fontsize=28, label="4.0e-05\n+ hydroperoxyl(17)\n- OH_rad(18)", penwidth="2.86564497968172"]; +"C5H5O(25)" -> 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