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# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu
# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. http://dx.doi.org/10.1016/j.gca.2017.06.023
#
# Extrapolation algorithms:
# 64cri/cob: ? (12 aq species, all also with supcrt92)
# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases)
# Constant H approx = Constant enthalpy approximation (76 solids)
# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species)
# Marion+12 (NH4Cl, NH4HCO3)
# supcrt92 = SUPCRT92 (329 aq, solids, gases)
# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
#
# References:
# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat)
# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g))
# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes)
# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite)
# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental)
# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume)
# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids)
# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine)
# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515)
# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g))
# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume)
# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes)
# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g))
# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases)
# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume)
# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+)
# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes)
# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume)
# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume)
# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3)
# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite)
# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4)
# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S])
# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids)
# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515)
# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid)
# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes)
# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g))
# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes)
# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite)
# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes)
# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes)
# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O)
# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes)
# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite)
# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes)
# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S)
# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4)
# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae” MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite)
# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases)
# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes)
# WebMineral: http://www.webmineral.com (38 solid molar volumes)
# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite)
#
# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite)
# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite)
# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+)
# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na)
# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite)
# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids)
# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids)
# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite)
# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime: Amer. Mineral., 67, 736-748. (Analcime)
# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite: Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite)
# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite)
# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite)
# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice)
# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite)
# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4)
# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq))
# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4)
# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3)
# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids)
# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids)
# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids)
# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl)
# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids)
# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite)
# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids)
# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays)
# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase)
# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used.
# Example entry block:
# Formation reaction from basis species
# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation
# log_k # at 25C, 1 bar, used if no -delta_H or -analytic
# -delta_H # molar enthalpy of reaction, used if no -analytic
# # deltafH # molar enthalpy of formation from reference compounds
# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2
# # Range Tmin-Tmax # of validity of -analytic
# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations
# # Extrapol # extrapolation algorithm
# # Ref # references
LLNL_AQUEOUS_MODEL_PARAMETERS
-temperatures
0.01 25 60 100
150 200 250 300
#debye huckel a (adh)
-dh_a
0.4939 0.5114 0.5465 0.5995
0.6855 0.7994 0.9593 1.2180
#debye huckel b (bdh)
-dh_b
0.3253 0.3288 0.3346 0.3421
0.3525 0.3639 0.3766 0.3925
-bdot
0.0374 0.0410 0.0438 0.0460
0.0470 0.0470 0.0340 0
#cco2 (coefficients for the Drummond (1981) polynomial)
-co2_coefs
-1.0312 0.0012806
255.9 0.4445
-0.001606
SOLUTION_MASTER_SPECIES
#element species alk gfw_formula element_gfw
Al Al+3 0 Al 26.9815
Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05
B B(OH)3 0 B 10.811
B(3) B(OH)3 0 B -36.44179
C(-4) CH4 0 CH4 -33.31051
C(-3) C2H6 0 C2H6 -30.54674
C(-2) C2H4 0 C2H4 -28.08539
C HCO3- 1 HCO3 12.011
C(+2) CO 0 C -23.87691
C(+4) HCO3- 1 HCO3 -22.05727
Ca Ca+2 0 Ca 40.078
Cl Cl- 0 Cl 35.4527
Cl(-1) Cl- 0 Cl -17.43358
Cl(1) ClO- 0 Cl -16.11094
Cl(3) ClO2- 0 Cl -14.87484
Cl(5) ClO3- 0 Cl -13.71476
Cl(7) ClO4- 0 Cl
Co Co+2 0 Co 58.9332
Co(+2) Co+2 0 Co
Co(+3) Co+3 0 Co
Cr CrO4-2 0 CrO4-2 51.9961
Cr(+2) Cr+2 0 Cr
Cr(+3) Cr+3 0 Cr
Cr(+6) CrO4-2 0 Cr
Cu Cu+2 0 Cu 63.546
Cu(+1) Cu+1 0 Cu
Cu(+2) Cu+2 0 Cu
E e- 0 0 0
Eu Eu+3 0 Eu 151.965
Eu(+2) Eu+2 0 Eu
Eu(+3) Eu+3 0 Eu
Fe Fe+2 0 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2 Fe
Gd Gd+3 0 Gd 157.25
Gd(+3) Gd+3 0 Gd
H H+ -1 H 1.0079
H(0) H2 0 H
H(+1) H+ -1 0
K K+ 0 K 39.0983
Li Li+ 0 Li 6.941
Mg Mg+2 0 Mg 24.305
Mn Mn+2 0 Mn 54.938
Mn(+2) Mn+2 0 Mn
Mn(+3) Mn+3 0 Mn
Mn(+6) MnO4-2 0 Mn
Mn(+7) MnO4- 0 Mn
Mo MoO4-2 0 Mo 95.94
N NH3 1 N 14.0067
N(-3) NH3 1 N
N(0) N2 0 N
N(+3) NO2- 0 N
N(+5) NO3- 0 N
Na Na+ 0 Na 22.9898
Ni Ni+2 0 Ni 58.69
O H2O 0 O 15.994
O(-2) H2O 0 0
O(0) O2 0 O
P HPO4-2 2 P 30.9738
P(5) HPO4-2 2 P
S SO4-2 0 SO4 32.066
S(-2) HS- 1 S
S(+2) S2O3-2 0 S
S(+3) S2O4-2 0 S
S(+4) SO3-2 0 S
S(+5) S2O5-2 0 S
S(+6) SO4-2 0 SO4
S(+7) S2O8-2 0 S
S(+8) HSO5- 0 S
Sc Sc+3 0 Sc 44.9559
Si SiO2 0 SiO2 28.0855
Sm Sm+3 0 Sm 150.36
Sm(+2) Sm+2 0 Sm
Sm(+3) Sm+3 0 Sm
Th Th+4 0 Th 232.0381
Ti Ti(OH)4 0 Ti 47.88
U UO2+2 0 U 238.0289
U(+3) U+3 0 U
U(+4) U+4 0 U
U(+5) UO2+ 0 U
U(+6) UO2+2 0 U
Zn Zn+2 0 Zn 65.39
SOLUTION_SPECIES
#------------------
# 31 basis species
#------------------
Al+3 = Al+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -128.681 kcal/mol
-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86
B(OH)3 = B(OH)3
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -256.82 kcal/mol
-Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89
Ca+2 = Ca+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -129.8 kcal/mol
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14
Cl- = Cl-
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -39.933 kcal/mol
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14
Co+2 = Co+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -13.9 kcal/mol
-Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97
CrO4-2 = CrO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -210.6 kcal/mol
-Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97
Cu+2 = Cu+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH 15.7 kcal/mol
-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14
e- = e-
Eu+3 = Eu+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol
# deltafH -144.7 kcal/mol
-Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88
Fe+2 = Fe+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -22.05 kcal/mol
-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14
Gd+3 = Gd+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol
# deltafH -164.2 kcal/mol
-Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88
H+ = H+
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -0 kJ/mol
HCO3- = HCO3-
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -164.898 kcal/mol
-Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88
HPO4-2 = HPO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -308.815 kcal/mol
-Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88
K+ = K+
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -60.27 kcal/mol
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14
Li+ = Li+
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -66.552 kcal/mol
-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68
Mg+2 = Mg+2
-llnl_gamma 8
log_k 0
-delta_H 0 kJ/mol
# deltafH -111.367 kcal/mol
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14
Mn+2 = Mn+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -52.724 kcal/mol
-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14
MoO4-2 = MoO4-2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol
# deltafH -238.5 kcal/mol
-Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97
NH3 = NH3
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -19.44 kcal/mol
-Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89
Na+ = Na+
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -57.433 kcal/mol
-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14
Ni+2 = Ni+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -12.9 kcal/mol
-Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88
H2O = H2O
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -68.317 kcal/mol
SO4-2 = SO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -217.4 kcal/mol
-Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14
Sc+3 = Sc+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -146.8 kcal/mol
-Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97
SiO2 = SiO2
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -209.775 kcal/mol
-Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89
Sm+3 = Sm+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -165.2 kcal/mol
-Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88
Th+4 = Th+4
-llnl_gamma 11
log_k 0
-delta_H 0 kJ/mol
# deltafH -183.8 kcal/mol
-Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97
Ti(OH)4 = Ti(OH)4
-llnl_gamma 3
log_k 0
# deltafH -0 kcal/mol
-Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01
UO2+2 = UO2+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol
# deltafH -1019 kJ/mol
-Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97
Zn+2 = Zn+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -36.66 kcal/mol
-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14
#-------------------
# 40 Redox couples
#-------------------
2H2O = O2 + 4H+ + 4e-
-CO2_llnl_gamma
log_k -85.9951
-delta_H 559.543 kJ/mol
# deltafH -2.9 kcal/mol
-analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45
# Range 0-350
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943
# Extrapol supcrt92
# Ref SHS89
SO4-2 + H+ = HS- + 2 O2
-llnl_gamma 3.5
log_k -138.3169
-delta_H 869.226 kJ/mol
# deltafH -3.85 kcal/mol
-analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5
# Range 0-350
-Vm 5.0119 4.9799 3.4765 -2.9849 1.44100
# Extrapol supcrt92
# Ref SH88
.5 O2 + 2 HS- = S2-2 + H2O
-llnl_gamma 4.0
log_k 33.2673
# deltafH -0 kcal/mol
-analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3
-mass_balance S(-2)2
# Range 0-350
-Vm 5.5797 5.8426 3.4536 -3.0205 3.10830
# Extrapol supcrt92
# Ref SH88
2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O
-llnl_gamma 4.0
log_k -40.2906
# deltafH -0 kcal/mol
-analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3
# Range 0-350
-Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940
# Extrapol supcrt92
# Ref SH88
H+ + HCO3- + H2O = CH4 + 2 O2
-llnl_gamma 3.0
log_k -144.1412
-delta_H 863.599 kJ/mol
# deltafH -21.01 kcal/mol
-analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3
# Range 0-350
-Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790
# Extrapol supcrt92
# Ref SH90
2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
-llnl_gamma 3.0
log_k -228.6072
# deltafH -0 kcal/mol
#analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4
-analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2
# Range 0-350
-Vm 8.75 13.1051 1.6258 -3.3207 -0.06270
# Extrapol supcrt92
# Ref SH90
2 H+ + 2 HCO3- = C2H4 + 3 O2
-llnl_gamma 3.0
log_k -254.5034
-delta_H 1446.6 kJ/mol
# deltafH 24.65 kcal/mol
#analytic -0.30329e2 0.71187e-1 -0.73140e5
-analytic 6e-2 3.60e-2 -7.17e4
# Range 0-350
-Vm 7.856 12.6391 -1.8737 -3.3014 -0.4
# Extrapol supcrt92
# Ref SH90
HCO3- + H+ = CO + H2O + 0.5 O2
-llnl_gamma 3.0
log_k -41.7002
-delta_H 277.069 kJ/mol
# deltafH -28.91 kcal/mol
-analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5
# Range 0-350
-Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150
# Extrapol supcrt92
# Ref SM93
Cl- + 0.5 O2 = ClO-
-llnl_gamma 4.0
log_k -15.1014
-delta_H 66.0361 kJ/mol
# deltafH -25.6 kcal/mol
-analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1
# Range 0-350
-Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670
# Extrapol supcrt92
# Ref SSW+97, SH88
O2 + Cl- = ClO2-
-llnl_gamma 4.0
log_k -23.108
-delta_H 112.688 kJ/mol
# deltafH -15.9 kcal/mol
-analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5
# Range 0-350
-Vm 5.2163 4.958 3.7949 -2.9839 1.2637
# Extrapol supcrt92
# Ref SSW+97, SH88
1.5 O2 + Cl- = ClO3-
-llnl_gamma 3.5
log_k -17.2608
-delta_H 81.3077 kJ/mol
# deltafH -24.85 kcal/mol
-analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5
# Range 0-350
-Vm 7.1665 9.7172 1.9307 -3.1807 1.0418
# Extrapol supcrt92
# Ref SH88
2 O2 + Cl- = ClO4-
-llnl_gamma 3.5
log_k -15.7091
-delta_H 62.0194 kJ/mol
# deltafH -30.91 kcal/mol
-analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5
# Range 0-350
-Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699
# Extrapol supcrt92
# Ref SSW+97, SH88
H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O
-llnl_gamma 5.0
log_k -11.4845
-delta_H 10.3198 kJ/mol
# deltafH 22 kcal/mol
-analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1
# Range 0-350
-Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901
# Extrapol supcrt92
# Ref SSW+97, SH88
4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2
-llnl_gamma 4.5
log_k -21.6373
-delta_H 153.829 kJ/mol
# deltafH -34.3 kcal/mol
-analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2
# Range 0-350
-Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C
5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2
-llnl_gamma 9.0
log_k 8.3842
-delta_H -81.0336 kJ/mol
# deltafH -57 kcal/mol
-analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1
# Range 0-350
-Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C
Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2
-llnl_gamma 4.0
log_k -18.7704
-delta_H 145.877 kJ/mol
# deltafH 17.132 kcal/mol
-analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2
# Range 0-350
-Vm 0.807 -5.804 8.0165 -2.5390 0.40460
# Extrapol supcrt92
# Ref SSW+97, SH88
Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -27.5115
-delta_H 217.708 kJ/mol
# deltafH -126.1 kcal/mol
-analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5
# Range 0-350
-Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929
# Extrapol supcrt92
# Ref SSW+97, SH88
H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O
-llnl_gamma 9.0
log_k 8.4899
-delta_H -97.209 kJ/mol
# deltafH -11.85 kcal/mol
-analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1
# Range 0-350
-Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120
# Extrapol supcrt92
# Ref SSW+97, SH88
H2O = H2 + 0.5 O2
-CO2_llnl_gamma
log_k -46.1066
-delta_H 275.588 kJ/mol
# deltafH -1 kcal/mol
-analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5
# Range 0-350
-Vm 5.1427 4.7758 3.8729 -2.9764 -0.209
# Extrapol supcrt92
# Ref SHS89
SO4-2 + H+ + 0.5 O2 = HSO5-
-llnl_gamma 4.0
log_k -17.2865
-delta_H 140.038 kJ/mol
# deltafH -185.38 kcal/mol
-analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2
# Range 0-350
-Vm 8.9391 14.043 0.2349 -3.3594 0.86110
# Extrapol supcrt92
# Ref SSW+97, SH88
Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O
-llnl_gamma 5.0
log_k -4.0811
-delta_H -65.2892 kJ/mol
# deltafH -34.895 kcal/mol
-analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1
# Range 0-350
-Vm -2.932 -14.934 11.6041 -2.1615 2.70250
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 76mac match
2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+
-llnl_gamma 4.0
log_k -32.4146
-delta_H 151.703 kJ/mol
# deltafH -156 kcal/mol
-analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2
# Range 0-350
-Vm 5.6596 6.0368 3.3786 -3.0285 2.98030
# Extrapol supcrt92
# Ref SSW+97, SH88
2 NH3 + 1.5 O2 = N2 + 3 H2O
-llnl_gamma 3.0
log_k 116.4609
-delta_H -687.08 kJ/mol
# deltafH -2.495 kcal/mol
-analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5
# Range 0-350
-Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680
# Extrapol supcrt92
# Ref SHS89
1.5 O2 + NH3 = NO2- + H+ + H2O
-llnl_gamma 3.0
log_k +46.8653
-delta_H -290.901 kJ/mol
# deltafH -25 kcal/mol
-analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4
# Range 0-350
-Vm 5.5864 5.859 3.4472 -3.0212 1.18470
# Extrapol supcrt92
# Ref SH88
2 O2 + NH3 = NO3- + H+ + H2O
-llnl_gamma 3.0
log_k 62.1001
-delta_H -387.045 kJ/mol
# deltafH -49.429 kcal/mol
-analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5
# Range 0-350
-Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770
# Extrapol supcrt92
# Ref SH88
2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O
-llnl_gamma 5.0
log_k -25.2076
# deltafH -0 kcal/mol
-analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1
# Range 0-350
-Vm 6.6784 8.528 2.3917 -3.1314 2.87720
# Extrapol supcrt92
# Ref SSW+97
2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O
-llnl_gamma 4.0
log_k 41.8289
# deltafH -0 kcal/mol
-analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3
# Range 0-350
-Vm 8.2257 12.3054 0.9087 -3.2876 2.75870
# Extrapol supcrt92
# Ref SSW+97
2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
-llnl_gamma 4.0
log_k 70.7489
# deltafH -0 kcal/mol
-analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3
# Range 0-350
-Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810
# Extrapol supcrt92
# Ref SH88
O2 + H+ + 3 HS- = S3-2 + 2 H2O
-llnl_gamma 4.0
log_k 79.3915
# deltafH -0 kcal/mol
-analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6
-mass_balance S(-2)3
# Range 0-350
-Vm 6.7661 8.7396 2.315 -3.1403 2.97490
# Extrapol supcrt92
# Ref SH88
3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O
-llnl_gamma 4.0
log_k -6.2316
# deltafH -0 kcal/mol
-analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3
# Range 0-350
-Vm 8.4155 12.7691 0.7268 -3.3068 2.71310
# Extrapol supcrt92
# Ref SSW+97
1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
-llnl_gamma 4.0
log_k 125.2958
# deltafH -0 kcal/mol
-analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3
-mass_balance S(-2)4
# Range 0-350
-Vm 7.9381 11.6012 1.1902 -3.2586 2.83900
# Extrapol supcrt92
# Ref SH88
4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O
-llnl_gamma 4.0
log_k -38.3859
# deltafH -0 kcal/mol
-analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3
# Range 0-350
-Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050
# Extrapol supcrt92
# Ref SSW+97
2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
-llnl_gamma 4.0
log_k 170.9802
# deltafH -0 kcal/mol
-analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3
-mass_balance S(-2)5
# Range 0-350
-Vm 9.1107 14.4645 0.0649 -3.3770 2.70510
# Extrapol supcrt92
# Ref SH88
5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O
-llnl_gamma 4.0
log_k -99.4206
# deltafH -0 kcal/mol
-analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3
# Range 0-350
-Vm 8.8725 13.8806 0.2986 -3.3527 2.60760
# Extrapol supcrt92
# Ref SSW+97
H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O
-llnl_gamma 3.5
log_k 3.0070
# deltafH -0 kcal/mol
-analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2
# Range 0-350
-Vm 7.0244 9.3687 2.0708 -3.1662 1.10730
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
SO4-2 = SO3-2 + 0.5 O2
-llnl_gamma 4.5
log_k -46.6244
-delta_H 267.985 kJ/mol
# deltafH -151.9 kcal/mol
-analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2
# Range 0-350
-Vm 2.4632 -1.7691 6.4494 -2.7058 3.321
# Extrapol supcrt92
# Ref SSW+97, SH88
Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -47.9624
-delta_H 326.911 kJ/mol
# deltafH -120.5 kcal/mol
-analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4
# Range 0-350
-Vm -0.0353 -7.8592 8.8194 -2.454 1.1512
# Extrapol supcrt92
# Ref SSW+97, SH88
UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O
-llnl_gamma 5.0
log_k -64.8028
-delta_H 377.881 kJ/mol
# deltafH -489.1 kJ/mol
-analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5
# Range 0-350
-Vm -2.8438 -14.722 11.528 -2.1703 2.27520
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
2 H+ + UO2+2 = U+4 + H2O + 0.5 O2
-llnl_gamma 5.5
log_k -33.9491
-delta_H 135.895 kJ/mol
# deltafH -591.2 kJ/mol
-analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5
# Range 0-350
-Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2
-llnl_gamma 4.0
log_k -20.0169
-delta_H 133.759 kJ/mol
# deltafH -1025.13 kJ/mol
-analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2
# Range 0-350
-Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
#---------------------------
# 156 other aqueous species
#---------------------------
2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -5.595
-delta_H -46.8566 kJ/mol
# deltafH -372.08 kcal/mol
-analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5
# Range 0-350
-Vm 8.9971 14.1844 0.1805 -3.3653 1.39180
# Extrapol supcrt92
# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C
2 H2O + Al+3 = AlO2- + 4 H+
-llnl_gamma 4.0
log_k -22.8833
-delta_H 180.899 kJ/mol
# deltafH -222.079 kcal/mol
-analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0
# Range 0-350
-Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel match
H2O + Al+3 = AlOH+2 + H+
-llnl_gamma 4.5
log_k -4.9571
-delta_H 49.798 kJ/mol
# deltafH -185.096 kcal/mol
-analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1
# Range 0-350
-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel match
B(OH)3 = BO2- + H+ + H2O
-llnl_gamma 4.0
log_k -9.2449
-delta_H 16.3302 kJ/mol
# deltafH -184.6 kcal/mol
-analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1
# Range 0-350
-Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950
# Extrapol supcrt92
# Ref SH88
HCO3- + H+ = CO2 + H2O
-CO2_llnl_gamma
log_k 6.3447
-delta_H -9.7027 kJ/mol
# deltafH -98.9 kcal/mol
-analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1
# Range 0-350
-Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934
# Extrapol supcrt92
# Ref SSW01, SHS89
HCO3- = CO3-2 + H+
-llnl_gamma 4.5
log_k -10.3288
-delta_H 14.6984 kJ/mol
# deltafH -161.385 kcal/mol
-analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849
# Range 0-350
-Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140
# Extrapol supcrt92
# Ref SH88
NH3 + HCO3- = CN- + 2 H2O + 0.5 O2
-llnl_gamma 3.0
log_k -56.0505
-delta_H 344.151 kJ/mol
# deltafH 36 kcal/mol
-analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2
# Range 0-350
-Vm 5.4714 5.5813 3.5497 -3.0096 1.29000
# Extrapol supcrt92
# Ref SSW+97, SH88
HCO3- + H+ = HCOOH + 0.5 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -39.0524
-analytic -16.6 0.041 -10000 0 0 -1.205e-5
# Range 0-350
-Vm 6.3957 7.7713 2.8318 -3.1002 -0.33
# Extrapol supcrt92
# Ref Sho95
HCOOH = HCOO- + H+
-llnl_gamma 3.5 # EQ3/6 data0.sup
log_k -3.752994
-analytic -6.456 0.01694 0 0 0 -2.71e-5
# Range 0-350
-Vm 5.7842 4.7242 7.363 -2.9742 1.3003
# Extrapol supcrt92
# Ref Sho95
2 HCO3- + 2 H+ = CH3COOH + 2 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -141.99219
-analytic -6.037 0.0104 -42362 0 0 3.604e-5
# Range 0-350
-Vm 11.6198 5.218 2.5088 -2.9946 -0.15
# Extrapol supcrt92
# Ref Sho95
CH3COOH = CH3COO- + H+
-llnl_gamma 4.5
log_k -4.7572
# deltafH -0 kcal/mol
-analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2
# Range 0-350
-Vm 7.7525 8.6996 7.5825 -3.1385 1.31820
# Extrapol supcrt92
# Ref Sho95
2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k 6.631821
-analytic 15.98 -4.41e-2 0 0 0 4.25e-5
# Range 0-350
-Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006
# Extrapol supcrt92
# Ref SM93
3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2
-llnl_gamma 3.0 # thermo.com.V8.R6+.tdat
log_k -363.088
-analytic -8.04e2 1.877 0 0 0 -1.33e-3
# Range 0-350
-Vm 10.768 17.6785 -0.5878 -3.5097 -0.165
# Extrapol supcrt92
# Ref SH90
H+ + HCO3- + H2O = CH3OH + 1.5 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -117.9046
-analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4
# Range 0-350
-Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760
# Extrapol supcrt92
# Ref SH90
H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -224.1415
-analytic -423.8 0.989 -10003 0 0 -6.93e-4
# Range 0-350
-Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037
# Extrapol supcrt92
# Ref SH90
HCO3- + H+ = CH2O + O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -86.57248
-analytic -17.3 0.0404 -24072 0 0 -6.57e-6
# Range 0-350
-Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984
# Extrapol supcrt92
# Ref SS93
2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.3814
-delta_H -2.7196 kJ/mol
# deltafH -362.65 kcal/mol
-analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5
# Range 0-350
-Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03
# Extrapol supcrt92
# Ref SK93
Ca+2 + CH3COOH = CaCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.8263
-delta_H 1.17152 kJ/mol
# deltafH -245.62 kcal/mol
-analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5
# Range 0-350
-Vm 5.9002 6.6232 3.1505 -3.0527 0.36360
# Extrapol supcrt92
# Ref SK93
HCO3- + Ca+2 = CaCO3 + H+
-llnl_gamma 3.0
log_k -7.0017
-delta_H 30.5767 kJ/mol
# deltafH -287.39 kcal/mol
-analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2
# Range 0-350
-Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038
# Extrapol supcrt92
# Ref SSH97
Cl- + Ca+2 = CaCl+
-llnl_gamma 4.0
log_k -0.6956
-delta_H 2.02087 kJ/mol
# deltafH -169.25 kcal/mol
-analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1
# Range 0-350
-Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620
# Extrapol supcrt92
# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C
2 Cl- + Ca+2 = CaCl2
-llnl_gamma 3.0
log_k -0.6436
-delta_H -5.8325 kJ/mol
# deltafH -211.06 kcal/mol
-analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1
# Range 0-350
-Vm 6.2187 7.4058 2.8322 -3.0851 -0.038
# Extrapol supcrt92
# Ref SSH97
SO4-2 + Ca+2 = CaSO4
-llnl_gamma 3.0
log_k 2.1111
-delta_H 5.4392 kJ/mol
# deltafH -345.9 kcal/mol
-analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2
# Range 0-350
-Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.1468
-delta_H -22.4262 kJ/mol
# deltafH -251.46 kcal/mol
-analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5
# Range 0-350
-Vm 11.9141 21.312 -2.6321 -3.6599 3.49629
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -11.281
-delta_H -48.2415 kJ/mol
# deltafH -373.73 kcal/mol
-analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6
# Range 0-350
-Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140
# Extrapol supcrt92
# Ref SK93
Co+2 + CH3COOH = CoCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.2985
-delta_H -8.70272 kJ/mol
# deltafH -132.08 kcal/mol
-analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5
# Range 0-350
-Vm 5.0294 4.4992 3.9806 -2.9649 0.64720
# Extrapol supcrt92
# Ref SK93
Co+2 + Cl- = CoCl+
-llnl_gamma 4.0
log_k 0.1547
-delta_H 1.71962 kJ/mol
# deltafH -53.422 kcal/mol
-analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1
# Range 0-350
-Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 74nau/ryz match
2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O
-llnl_gamma 4.0
log_k 14.5192
-delta_H -13.8783 kJ/mol
# deltafH -356.2 kcal/mol
-analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1
# Range 0-350
-Vm 12.4303 22.568 -3.1161 -3.7119 2.12160
# Extrapol supcrt92
# Ref SSW+97, SH88
2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -5.8824
-delta_H -25.899 kJ/mol
# deltafH -222.69 kcal/mol
-analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5
# Range 0-350
-Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03
# Extrapol supcrt92
# Ref SK93
2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+
-llnl_gamma 4.0
log_k -9.2139
-delta_H -19.5476 kJ/mol
# deltafH -219.74 kcal/mol
-analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2
# Range 0-350
-Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -9.3788
-delta_H -53.2205 kJ/mol
# deltafH -345.32 kcal/mol
-analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6
# Range 0-350
-Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408
# Extrapol supcrt92
# Ref SK93
Cu+ + CH3COOH = CuCH3COO + H+
-llnl_gamma 3.0
log_k -4.4274
-delta_H -4.19237 kJ/mol
# deltafH -99.97 kcal/mol
-analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5
# Range 0-350
-Vm 7.3009 10.0483 1.7946 -3.1943 -0.03
# Extrapol supcrt92
# Ref SK93
Cu+2 + CH3COOH = CuCH3COO+ + H+
-llnl_gamma 4.0
log_k -2.5252
-delta_H -11.3805 kJ/mol
# deltafH -103.12 kcal/mol
-analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5
# Range 0-350
-Vm 4.9722 4.362 4.029 -2.9592 0.56810
# Extrapol supcrt92
# Ref SK93
2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -4.6912
-delta_H -28.3257 kJ/mol
# deltafH -383.67 kcal/mol
-analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5
# Range 0-350
-Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+
-llnl_gamma 3.0
log_k -7.9824
-delta_H -47.3629 kJ/mol
# deltafH -504.32 kcal/mol
-analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5
# Range 0-350
-Vm 16.6413 32.8512 -7.1605 -4.137 -0.03
# Extrapol supcrt92
# Ref SK93
Eu+3 + CH3COOH = EuCH3COO+2 + H+
-llnl_gamma 4.5
log_k -1.9571
-delta_H -14.5603 kJ/mol
# deltafH -264.28 kcal/mol
-analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5
# Range 0-350
-Vm 2.75 -1.0666 6.169 -2.7348 1.5269
# Extrapol supcrt92
# Ref SK93
HCO3- + Eu+3 = EuCO3+ + H+
-llnl_gamma 4.0
log_k -2.4057
-delta_H 90.7844 kJ/mol
# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95
-analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2
# Range 0-350
-Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465
# Extrapol supcrt92
# Ref HSS95
Eu+2 + Cl- = EuCl+
-llnl_gamma 4.0
log_k 0.3819
-delta_H 8.50607 kJ/mol
# deltafH -164 kcal/mol
-analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1
# Range 0-350
-Vm 5.1742 4.8499 3.8487 -2.9794 0.2557
# Extrapol supcrt92
# Ref HSS95
Eu+3 + Cl- = EuCl+2
-llnl_gamma 4.5
log_k 0.3086
-delta_H 13.9453 kJ/mol
# deltafH -181.3 kcal/mol
-analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1
# Range 0-350
-Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671
# Extrapol supcrt92
# Ref HSS95
2 Cl- + Eu+3 = EuCl2+
-llnl_gamma 4.0
log_k -0.0425
-delta_H 18.6857 kJ/mol
# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95
-analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1
# Range 0-350
-Vm 9.1152 14.474 0.0641 -3.3773 -0.03
# Extrapol supcrt92
# Ref HSS95
3 Cl- + Eu+3 = EuCl3
-llnl_gamma 3.0
log_k -0.4669
-delta_H 11.2926 kJ/mol
# deltafH -261.8 kcal/mol
-analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2
# Range 0-350
-Vm 6.2132 7.3881 2.8493 -3.0843 -0.03
# Extrapol supcrt92
# Ref HSS95
3 Cl- + Eu+2 = EuCl3-
-llnl_gamma 4.0
log_k 2.0253
-delta_H -3.76978 kJ/mol
# deltafH -246.8 kcal/mol
-analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1
# Range 0-350
-Vm 13.946 26.2721 -4.579 -3.865 0.9527
# Extrapol supcrt92
# Ref HSS95
4 Cl- + Eu+3 = EuCl4-
-llnl_gamma 4.0
log_k -0.8913
-delta_H -9.90771 kJ/mol
# deltafH -306.8 kcal/mol
-analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2
# Range 0-350
-Vm 10.9946 19.066 -1.7473 -3.5671 1.787
# Extrapol supcrt92
# Ref HSS95
4 Cl- + Eu+2 = EuCl4-2
-llnl_gamma 4.0
log_k 2.8470
-delta_H -19.9493 kJ/mol
# deltafH -290.6 kcal/mol
-analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2
# Range 0-350
-Vm 19.473 39.7656 -9.8784 -4.4228 2.4755
# Extrapol supcrt92
# Ref HSS95
HPO4-2 + H+ + Eu+3 = EuH2PO4+2
-llnl_gamma 4.5
log_k 9.4484
-delta_H -17.0916 kJ/mol
# deltafH -457.6 kcal/mol
-analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122
# Range 0-350
-Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372
# Extrapol supcrt92
# Ref HSS95
HCO3- + Eu+3 = EuHCO3+2
-llnl_gamma 4.5
log_k 1.6258
-delta_H 8.77803 kJ/mol
# deltafH -307.5 kcal/mol
-analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524
# Range 0-350
-Vm 0.4928 -6.572 8.3198 -2.5072 1.286
# Extrapol supcrt92
# Ref HSS95
NO3- + Eu+3 = EuNO3+2
-llnl_gamma 4.5
log_k 0.8745
-delta_H -32.0955 kJ/mol
# deltafH -201.8 kcal/mol
-analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1
# Range 0-350
-Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556
# Extrapol supcrt92
# Ref HSS95
H2O + Eu+3 = EuO+ + 2 H+
-llnl_gamma 4.0
log_k -16.337
-delta_H 110.947 kJ/mol
# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95
-analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2
# Range 0-350
-Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322
# Extrapol supcrt92
# Ref HSS95
2 H2O + Eu+3 = EuO2- + 4 H+
-llnl_gamma 4.0
log_k -34.5066
-delta_H 281.307 kJ/mol
# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95
-analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5
# Range 0-350
-Vm 4.8468 4.0541 4.1548 -2.9465 1.1424
# Extrapol supcrt92
# Ref HSS95
2 H2O + Eu+3 = EuO2H + 3 H+
-llnl_gamma 3.0
log_k -25.4173
-delta_H 222.313 kJ/mol
# deltafH -228.2 kcal/mol
-analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2
# Range 0-350
-Vm 4.8064 3.954 4.1968 -2.9424 -0.03
# Extrapol supcrt92
# Ref HSS95
H2O + Eu+3 = EuOH+2 + H+
-llnl_gamma 4.5
log_k -7.9075
-delta_H 78.0065 kJ/mol
# deltafH -194.373 kcal/mol
-analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1
# Range 0-350
-Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815
# Extrapol supcrt92
# Ref HSS95
SO4-2 + Eu+3 = EuSO4+
-llnl_gamma 4.0
log_k 3.6430
-delta_H 62.3416 kJ/mol
# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95
-analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2
# Range 0-350
-Vm 1.4399 -4.2627 7.4184 -2.6027 0.779
# Extrapol supcrt92
# Ref HSS95
2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.0295
-delta_H -20.2924 kJ/mol
# deltafH -259.1 kcal/mol
-analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5
# Range 0-350
-Vm 12.1698 21.937 -2.8791 -3.6858 -0.038
# Extrapol supcrt92
# Ref SSH97, SK93
Fe+2 + CH3COOH = FeCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.4671
-delta_H -3.80744 kJ/mol
# deltafH -139.06 kcal/mol
-analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5
# Range 0-350
-Vm 5.2246 4.9785 3.7863 -2.9848 0.57560
# Extrapol supcrt92
# Ref SSH97, SK93
Fe+2 + Cl- = FeCl+
-llnl_gamma 4.0
log_k -0.1605
-delta_H 3.02503 kJ/mol
# deltafH -61.26 kcal/mol
-analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1
# Range 0-350
-Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003
# Extrapol supcrt92
# Ref SSH97
Fe+3 + Cl- = FeCl+2
-llnl_gamma 4.5
log_k -0.8108
-delta_H 36.6421 kJ/mol
# deltafH -180.018 kJ/mol
-analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1
# Range 0-350
-Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97
# Extrapol supcrt92, 64cri/cob
# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C
2 Cl- + Fe+2 = FeCl2
-llnl_gamma 3.0
log_k -2.4541
-delta_H 6.46846 kJ/mol
# deltafH -100.37 kcal/mol
-analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1
# Range 0-350
-Vm 5.5057 5.665 3.5164 -3.0131 -0.038
# Extrapol supcrt92
# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag
H2O + Fe+2 = FeOH+ + H+
-llnl_gamma 4.0
log_k -9.5
-analytic 1.706e-1 0 -2.883e3
# Range 0-350
-Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003
# Extrapol supcrt92
# Ref SSW+97, Marion+03,08 match
H2O + Fe+3 = FeOH+2 + H+
-llnl_gamma 4.5
log_k -2.19
# deltafH -0 kcal/mol
-analytic 5.300 0 -2.272e3
# Range 0-350
-Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820
# Extrapol supcrt92
# Ref SSW+97, Marion+08 match
2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -4.9625
-delta_H -22.3426 kJ/mol
# deltafH -401.74 kcal/mol
-analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5
# Range 0-350
-Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+
-llnl_gamma 3.0
log_k -8.3489
-delta_H -37.9907 kJ/mol
# deltafH -521.58 kcal/mol
-analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5
# Range 0-350
-Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03
# Extrapol supcrt92
# Ref SK93
Gd+3 + CH3COOH = GdCH3COO+2 + H+
-llnl_gamma 4.5
log_k -2.1037
-delta_H -11.7152 kJ/mol
# deltafH -283.1 kcal/mol
-analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5
# Range 0-350
-Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477
# Extrapol supcrt92
# Ref SK93
HCO3- + Gd+3 = GdCO3+ + H+
-llnl_gamma 4.0
log_k -2.479
-delta_H 89.9476 kJ/mol
# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95
-analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2
# Range 0-350
-Vm -0.953 -10.1036 9.7095 -2.3612 1.1729
# Extrapol supcrt92
# Ref HSS95
Gd+3 + Cl- = GdCl+2
-llnl_gamma 4.5
log_k 0.3086
-delta_H 14.7821 kJ/mol
# deltafH -200.6 kcal/mol
-analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1
# Range 0-350
-Vm -0.263 -8.417 9.0425 -2.4309 1.4006
# Extrapol supcrt92
# Ref HSS95
2 Cl- + Gd+3 = GdCl2+
-llnl_gamma 4.0
log_k -0.0425
-delta_H 21.1961 kJ/mol
# deltafH -239 kcal/mol
-analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1
# Range 0-350
-Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305
# Extrapol supcrt92
# Ref HSS95
3 Cl- + Gd+3 = GdCl3
-llnl_gamma 3.0
log_k -0.4669
-delta_H 15.895 kJ/mol
# deltafH -280.2 kcal/mol
-analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2
# Range 0-350
-Vm 6.3836 7.8028 2.6888 -3.1015 -0.03
# Extrapol supcrt92
# Ref HSS95
4 Cl- + Gd+3 = GdCl4-
-llnl_gamma 4.0
log_k -0.8913
-delta_H -1.53971 kJ/mol
# deltafH -324.3 kcal/mol
-analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2
# Range 0-350
-Vm 11.1317 19.3995 -1.8761 -3.5809 1.631
# Extrapol supcrt92
# Ref HSS95
HPO4-2 + H+ + Gd+3 = GdH2PO4+2
-llnl_gamma 4.5
log_k 9.4484
-delta_H -14.9996 kJ/mol
# deltafH -476.6 kcal/mol
-analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660
# Range 0-350
-Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574
# Extrapol supcrt92
# Ref HSS95
HCO3- + Gd+3 = GdHCO3+2
-llnl_gamma 4.5
log_k 1.6991
-delta_H 10.0332 kJ/mol
# deltafH -326.7 kcal/mol
-analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757
# Range 0-350
-Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048
# Extrapol supcrt92
# Ref HSS95
NO3- + Gd+3 = GdNO3+2
-llnl_gamma 4.5
log_k 0.4347
-delta_H -25.8195 kJ/mol
# deltafH -219.8 kcal/mol
-analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1
# Range 0-350
-Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475
# Extrapol supcrt92
# Ref HSS95
H2O + Gd+3 = GdO+ + 2 H+
-llnl_gamma 4.0
log_k -16.337
-delta_H 113.039 kJ/mol
# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95
-analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2
# Range 0-350
-Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539
# Extrapol supcrt92
# Ref HSS95
2 H2O + Gd+3 = GdO2- + 4 H+
-llnl_gamma 4.0
log_k -34.4333
-delta_H 283.817 kJ/mol
# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95
-analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5
# Range 0-350
-Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1
# Extrapol supcrt92
# Ref HSS95
2 H2O + Gd+3 = GdO2H + 3 H+
-llnl_gamma 3.0
log_k -25.2707
-delta_H 224.405 kJ/mol
# deltafH -247.2 kcal/mol
-analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2
# Range 0-350
-Vm 5.0117 4.4582 3.9917 -2.9632 -0.03
# Extrapol supcrt92
# Ref HSS95
H2O + Gd+3 = GdOH+2 + H+
-llnl_gamma 4.5
log_k -7.9075
-delta_H 79.9855 kJ/mol
# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95
-analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2
# Range 0-350
-Vm 2.7389 -1.0936 6.1786 -2.7337 1.1
# Extrapol supcrt92
# Ref HSS95
SO4-2 + Gd+3 = GdSO4+
-llnl_gamma 4.0
log_k -3.687
-delta_H 20.0832 kJ/mol
# deltafH -376.8 kcal/mol
-analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2
#analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2
# Range 0-350
-Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287
# Extrapol supcrt92
# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag
2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O
-llnl_gamma 4.0
log_k 12.0709
-delta_H 19.7192 kJ/mol
# deltafH -544.6 kcal/mol
-analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1
# Range 0-350
-Vm 9.0963 14.4299 0.076 -3.3754 2.62180
# Extrapol supcrt92
# Ref SSW+97, SH88
HPO4-2 + H+ = H2PO4-
-llnl_gamma 4.0
log_k 7.2054
-delta_H -4.20492 kJ/mol
# deltafH -309.82 kcal/mol
-analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1
# Range 0-350
-Vm 6.4875 8.0594 2.5823 -3.1122 1.3003
# Extrapol supcrt92
# Ref SH88
HS- + H+ = H2S
-llnl_gamma 3.0
log_k 6.9877
-delta_H -21.5518 kJ/mol
# deltafH -9.001 kcal/mol
-analytic 3.9283e1 2.8727e-2 1.3477e3 -1.8331e1 2.1018e1
# Range 0-350
-Vm 7.81 2.96 -0.46 # phreeqc.dat
# Extrapol supcrt92
# Ref SSW01, SHS89
3 H+ + 2 HPO4-2 = H3P2O7- + H2O
-llnl_gamma 4.0
log_k 14.4165
-delta_H 21.8112 kJ/mol
# deltafH -544.1 kcal/mol
-analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1
# Range 0-350
-Vm 9.1292 14.5122 0.0398 -3.3788 0.8568
# Extrapol supcrt92
# Ref SSW+97, SH88
2 H+ + HPO4-2 = H3PO4
-llnl_gamma 3.0
log_k 9.3751
-delta_H 3.74468 kJ/mol
# deltafH -307.92 kcal/mol
-analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1
# Range 0-350
-Vm 8.2727 12.4182 0.8691 -3.2924 -0.22
# Extrapol supcrt92
# Ref SHS89
4 H+ + 2 HPO4-2 = H4P2O7 + H2O
-llnl_gamma 3.0
log_k 15.9263
-delta_H 29.7226 kJ/mol
# deltafH -2268.6 kJ/mol
-analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2
# Range 0-350
-Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920
# Extrapol supcrt92, 69hel
# Ref SSW+97, WEP+82
2 H2O + Al+3 = HAlO2 + 3 H+
-llnl_gamma 3.0
log_k -16.4329
-delta_H 144.704 kJ/mol
# deltafH -230.73 kcal/mol
-analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2
# Range 0-350
-Vm 3.5338 0.8485 5.4132 -2.8140 -0.03
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel
H+ + CN- = HCN
-llnl_gamma 3.0
log_k 9.2359
-delta_H -43.5136 kJ/mol
# deltafH 25.6 kcal/mol
-analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1
# Range 0-350
-Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113
# Extrapol supcrt92
# Ref SM93
H+ + Cl- = HCl
-llnl_gamma 3.0
log_k -0.67
# deltafH -0 kcal/mol
-analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2
# Range 0-350
-Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7
# Extrapol supcrt92, ?
# Ref MS97, 87rua/sew match
H+ + CrO4-2 = HCrO4-
-llnl_gamma 4.0
log_k 6.4944
-delta_H 2.9288 kJ/mol
# deltafH -209.9 kcal/mol
-analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578
# Range 0-350
-Vm 8.2211 12.2925 0.9174 -3.2871 0.923
# Extrapol supcrt92
# Ref SSW+97, SH88
NO2- + H+ = HNO2
-llnl_gamma 3.0
log_k 3.2206
-delta_H -14.782 kJ/mol
# deltafH -119.382 kJ/mol
-analytic 1.9653 -1.1603e-4 0 0 1.1569e5
# Range 0-350
-Vm 5.9151 6.659 3.1378 -3.0542 -0.1507
# Extrapol supcrt92, 69hel
# Ref SSW+97, WEP+82 match
NO3- + H+ = HNO3
-llnl_gamma 3.0
log_k -1.3025
-delta_H 16.8155 kJ/mol
# deltafH -45.41 kcal/mol
-analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1
# Range 0-350
-Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066
# Extrapol supcrt92
# Ref SSW+97, SHS89
2 HPO4-2 + H+ = HP2O7-3 + H2O
-llnl_gamma 4.0
log_k 5.4498
-delta_H 23.3326 kJ/mol
# deltafH -2274.99 kJ/mol
-analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2
# Range 0-350
-Vm 8.3302 12.5558 0.8208 -3.2980 4.647
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C
SO3-2 + H+ = HSO3-
-llnl_gamma 4.0
log_k 7.2054
-delta_H 9.33032 kJ/mol
# deltafH -149.67 kcal/mol
-analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373
# Range 0-350
-Vm 6.7014 8.5816 2.3771 -0.31338 1.1233
# Extrapol supcrt92
# Ref SH88
SO4-2 + H+ = HSO4-
-llnl_gamma 4.0
log_k 1.9791
-delta_H 20.5016 kJ/mol
# deltafH -212.5 kcal/mol
-analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1
# Range 0-350
-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14
# Extrapol supcrt92
# Ref SH88
SiO2 + H2O = HSiO3- + H+
-llnl_gamma 4.0
log_k -9.9525
-delta_H 25.991 kJ/mol
# deltafH -271.88 kcal/mol
-analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6
# Range 0-350
-Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + K+ = K(CH3COO)2- + 2 H+
-llnl_gamma 4.0
log_k -10.2914
-delta_H -1.79912 kJ/mol
# deltafH -292.9 kcal/mol
-analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2
# Range 0-350
-Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097
# Extrapol supcrt92
# Ref SK93
K+ + CH3COOH = KCH3COO + H+
-llnl_gamma 3.0
log_k -5.0211
-delta_H 4.8116 kJ/mol
# deltafH -175.22 kcal/mol
-analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5
# Range 0-350
-Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097
# Extrapol supcrt92
# Ref SK93
K+ + Cl- = KCl
-llnl_gamma 3.0
log_k -1.4946
-delta_H 14.1963 kJ/mol
# deltafH -96.81 kcal/mol
-analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1
# Range 0-350
-Vm 6.9932 9.297 2.0889 -3.1633 -0.038
# Extrapol supcrt92
# Ref SSH97
SO4-2 + K+ + H+ = KHSO4
-llnl_gamma 3.0
log_k 0.8136
-delta_H 29.8319 kJ/mol
# deltafH -270.54 kcal/mol
-analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1
# Range 0-350
-Vm 9.1226 14.4964 0.0453 -3.3782 -0.001
# Extrapol supcrt92
# Ref SSH97
SO4-2 + K+ = KSO4-
-llnl_gamma 4.0
log_k 0.8796
-delta_H 2.88696 kJ/mol
# deltafH -276.98 kcal/mol
-analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1
# Range 0-350
-Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+
-llnl_gamma 4.0
log_k -9.2674
-delta_H -24.7609 kJ/mol
# deltafH -304.67 kcal/mol
-analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2
# Range 0-350
-Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422
# Extrapol supcrt92
# Ref SK93
Li+ + CH3COOH = LiCH3COO + H+
-llnl_gamma 3.0
log_k -4.4589
-delta_H -6.64419 kJ/mol
# deltafH -184.24 kcal/mol
-analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5
# Range 0-350
-Vm 8.388 12.6976 0.7639 -3.3038 -0.03
# Extrapol supcrt92
# Ref SK93
Li+ + Cl- = LiCl
-llnl_gamma 3.0
log_k -1.5115
-delta_H 3.36812 kJ/mol
# deltafH -105.68 kcal/mol
-analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1
# Range 0-350
-Vm 5.5837 5.8554 3.4416 -3.021 -0.038
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.473
-delta_H -23.8195 kJ/mol
# deltafH -349.26 kcal/mol
-analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5
# Range 0-350
-Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03
# Extrapol supcrt92
# Ref SK93
Mg+2 + CH3COOH = MgCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.4781
-delta_H -8.42239 kJ/mol
# deltafH -229.48 kcal/mol
-analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5
# Range 0-350
-Vm 5.4981 5.6424 3.5341 -3.0122 0.7483
# Extrapol supcrt92
# Ref SK93
Mg+2 + HCO3- = MgCO3 + H+
-llnl_gamma 3.0
log_k -7.3499
-delta_H 23.8279 kJ/mol
# deltafH -270.57 kcal/mol
-analytic 2.3465e2 5.5538e-2 -8.3947e3 -9.3104e1 -1.3106e2
# Range 0-350
-Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038
# Extrapol supcrt92
# Ref SSH97
Mg+2 + Cl- = MgCl+
-llnl_gamma 4.0
log_k -0.1349
-delta_H -0.58576 kJ/mol
# deltafH -151.44 kcal/mol
-analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403
# Range 0-350
-Vm 2.223 -2.3505 6.6669 -2.6818 0.84490
# Extrapol supcrt92
# Ref SSH97
SO4-2 + Mg+2 = MgSO4
-llnl_gamma 3.0
log_k 2.4117
-delta_H 19.6051 kJ/mol
# deltafH -1355.96 kJ/mol
-analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1
# Range 0-350
-Vm 2.4 -0.97 6.1 -2.74 # APP14
# Extrapol supcrt92, 69hel
# Ref MS97, 82mar/smi match
2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.4547
-delta_H -11.4893 kJ/mol
# deltafH -287.67 kcal/mol
-analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5
# Range 0-350
-Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -11.8747
-delta_H -30.3591 kJ/mol
# deltafH -408.28 kcal/mol
-analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6
# Range 0-350
-Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360
# Extrapol supcrt92
# Ref SK93
Mn+2 + CH3COOH = MnCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.5404
-delta_H -3.07942 kJ/mol
# deltafH -169.56 kcal/mol
-analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5
# Range 0-350
-Vm 6.0776 7.057 2.9786 -3.0706 0.4555
# Extrapol supcrt92
# Ref SK93
Mn+2 + Cl- = MnCl+
-llnl_gamma 4.0
log_k 0.3013
-delta_H 18.3134 kJ/mol
# deltafH -88.28 kcal/mol
-analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1
# Range 0-350
-Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14
# Extrapol supcrt92
# Ref SSH97
1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+
-llnl_gamma 3.5
log_k -20.2963
-delta_H 123.112 kJ/mol
# deltafH -129.4 kcal/mol
-analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5
# Range 0-350
-Vm 7.8248 11.3277 1.2912 -3.2472 0.9248
# Extrapol supcrt92
# Ref SSW+97, SH88
SO4-2 + Mn+2 = MnSO4
-llnl_gamma 3.0
log_k 2.3529
-delta_H 14.1168 kJ/mol
# deltafH -266.75 kcal/mol
-analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2
# Range 0-350
-Vm -1.31 -1.83 62.3 -2.7 # APP14
# Extrapol supcrt92
# Ref SSH97
2 CH3COOH + NH3 = NH4(CH3COO)2- + H+
-llnl_gamma 4.0
log_k -0.1928
-delta_H -56.735 kJ/mol
# deltafH -265.2 kcal/mol
-analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6
# Range 0-350
-Vm 19.3685 39.509 -9.7736 -4.4122 0.6495
# Extrapol supcrt92
# Ref SK93
NH3 + H+ = NH4+
-llnl_gamma 2.5
log_k 9.2410
-delta_H -51.9234 kJ/mol
# deltafH -31.85 kcal/mol
-analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1
# Range 0-350
-Vm 3.8763 2.3448 8.5605 -2.8759 0.1502
# Extrapol supcrt92
# Ref SH88
NH3 + CH3COOH = NH4CH3COO
-llnl_gamma 3.0
log_k 4.6964
-delta_H -48.911 kJ/mol
# deltafH -147.23 kcal/mol
-analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5
# Range 0-350
-Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03
# Extrapol supcrt92
# Ref SK93
2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+
-llnl_gamma 4.0
log_k -9.9989
-delta_H -11.5771 kJ/mol
# deltafH -292.4 kcal/mol
-analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2
# Range 0-350
-Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633
# Extrapol supcrt92
# Ref SK93
Na+ + CH3COOH = NaCH3COO + H+
-llnl_gamma 3.0
log_k -4.8606
-delta_H -0.029288 kJ/mol
# deltafH -173.54 kcal/mol
-analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5
# Range 0-350
-Vm 8.3514 12.6125 0.7884 -3.3003 -0.03
# Extrapol supcrt92
# Ref SK93
Na+ + Cl- = NaCl
-llnl_gamma 3.0
log_k -0.777
-delta_H 5.21326 kJ/mol
# deltafH -96.12 kcal/mol
-analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1
# Range 0-350
-Vm 5.0364 4.5189 3.9669 -2.9658 -0.038
# Extrapol supcrt92
# Ref SSH97
Na+ + HCO3- = NaHCO3
-llnl_gamma 3.0
log_k 0.1541
-delta_H -13.7741 kJ/mol
# deltafH -944.007 kJ/mol
-analytic -9.0668e1 -2.9866e-2 2.7947e3 3.6515e1 4.7489e1
# Range 0-200
-Vm 0.431 # APP14
# Extrapol 69hel
# Ref WEP+82
SiO2 + Na+ + H2O = NaHSiO3 + H+
-llnl_gamma 3.0
log_k -8.304
-delta_H 11.6524 kJ/mol
# deltafH -332.74 kcal/mol
-analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5
# Range 0-350
-Vm 3.4928 0.75 5.4483 -2.8100 -0.038
# Extrapol supcrt92
# Ref SSH97
Na+ + H2O = NaOH + H+
-llnl_gamma 3.0
log_k -14.7948
-delta_H 53.6514 kJ/mol
# deltafH -112.927 kcal/mol
-analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1
# Range 0-350
-Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel match
2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -7.1908
-delta_H -25.8571 kJ/mol
# deltafH -251.28 kcal/mol
-analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5
# Range 0-350
-Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -11.3543
-delta_H -53.6807 kJ/mol
# deltafH -374.03 kcal/mol
-analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6
# Range 0-350
-Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603
# Extrapol supcrt92
# Ref SK93
Ni+2 + CH3COOH = NiCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.3278
-delta_H -10.2508 kJ/mol
# deltafH -131.45 kcal/mol
-analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5
# Range 0-350
-Vm 4.3556 2.8512 4.6343 -2.8968 0.7287
# Extrapol supcrt92
# Ref SK93
Ni+2 + Cl- = NiCl+
-llnl_gamma 4.0
log_k -0.9962
-delta_H 5.99567 kJ/mol
# deltafH -51.4 kcal/mol
-analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1
# Range 0-350
-Vm 1.1319 -5.0147 7.714 -2.5716 0.8111
# Extrapol supcrt92
# Ref SSH97
H2O = OH- + H+
-llnl_gamma 3.5
log_k -13.9951
-delta_H 55.8146 kJ/mol
# deltafH -54.977 kcal/mol
-analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1
# Range 0-350
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14
# Extrapol supcrt92
# Ref SH88
2 HPO4-2 = P2O7-4 + H2O
-llnl_gamma 4.0
log_k -3.7463
-delta_H 27.2256 kJ/mol
# deltafH -2271.1 kJ/mol
-analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2
# Range 0-350
-Vm 7.0687 9.4773 2.0273 -3.1707 6.9069
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag
HPO4-2 = PO4-3 + H+
-llnl_gamma 4.0
log_k -12.3218
-delta_H 14.7068 kJ/mol
# deltafH -305.3 kcal/mol
-analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140
# Range 0-350
-Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140
# Extrapol supcrt92
# Ref SSW+97, SH88
2 H+ + 2 SO3-2 = S2O5-2 + H2O
-llnl_gamma 4.0
log_k 9.5934
# deltafH -0 kcal/mol
-analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2
# Range 0-350
-Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97
# Extrapol supcrt92
# Ref SSW+97, SH88
2 H+ + SO3-2 = SO2 + H2O
-llnl_gamma 3.0
log_k 9.0656
-delta_H 26.7316 kJ/mol
# deltafH -77.194 kcal/mol
-analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1
# Range 0-350
-Vm 6.9502 9.189 2.1383 -3.1589 -0.0559
# Extrapol supcrt92
# Ref SHS89
2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -3.7237
-delta_H -43.1789 kJ/mol
# deltafH -389.32 kcal/mol
-analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5
# Range 0-350
-Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+
-llnl_gamma 3.0
log_k -6.6777
-delta_H -70.0402 kJ/mol
# deltafH -511.84 kcal/mol
-analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5
# Range 0-350
-Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03
# Extrapol supcrt92
# Ref SK93
Sc+3 + CH3COOH = ScCH3COO+2 + H+
-llnl_gamma 4.5
log_k -1.4294
-delta_H -21.7568 kJ/mol
# deltafH -268.1 kcal/mol
-analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5
# Range 0-350
-Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013
# Extrapol supcrt92
# Ref SK93
2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -4.7132
-delta_H -25.5224 kJ/mol
# deltafH -403.5 kcal/mol
-analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5
# Range 0-350
-Vm 9.159 14.5839 0.0138 -3.3818 0.6644
# Extrapol supcrt92
# Ref SK93
3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+
-llnl_gamma 3.0
log_k -7.8798
-delta_H -43.5554 kJ/mol
# deltafH -523.91 kcal/mol
-analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5
# Range 0-350
-Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03
# Extrapol supcrt92
# Ref SK93
Sm+3 + CH3COOH = SmCH3COO+2 + H+
-llnl_gamma 4.5
log_k -1.9205
-delta_H -13.598 kJ/mol
# deltafH -284.55 kcal/mol
-analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5
# Range 0-350
-Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769
# Extrapol supcrt92
# Ref SK93
Sm+3 + HCO3- = SmCO3+ + H+
-llnl_gamma 4.0
log_k -2.479
-delta_H 89.1108 kJ/mol
# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95
-analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2
# Range 0-350
-Vm -1.0455 -10.3293 9.798 -2.3519 1.1907
# Extrapol supcrt92
# Ref HSS95
Sm+3 + Cl- = SmCl+2
-llnl_gamma 4.5
log_k 0.3086
-delta_H 14.3637 kJ/mol
# deltafH -201.7 kcal/mol
-analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1
# Range 0-350
-Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192
# Extrapol supcrt92
# Ref HSS95
2 Cl- + Sm+3 = SmCl2+
-llnl_gamma 4.0
log_k -0.0425
-delta_H 19.9409 kJ/mol
# deltafH -240.3 kcal/mol
-analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2
# Range 0-350
-Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644
# Extrapol supcrt92
# Ref HSS95
3 Cl- + Sm+3 = SmCl3
-llnl_gamma 3.0
log_k -0.3936
-delta_H 13.803 kJ/mol
# deltafH -281.7 kcal/mol
-analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2
# Range 0-350
-Vm 6.0808 7.0673 2.9692 -3.0711 -0.03
# Extrapol supcrt92
# Ref HSS95
4 Cl- + Sm+3 = SmCl4-
-llnl_gamma 4.0
log_k -0.818
-delta_H -5.30531 kJ/mol
# deltafH -326.2 kcal/mol
-analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2
# Range 0-350
-Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917
# Extrapol supcrt92
# Ref HSS95
Sm+3 + HPO4-2 + H+ = SmH2PO4+2
-llnl_gamma 4.5
log_k 9.4484
-delta_H -15.8364 kJ/mol
# deltafH -477.8 kcal/mol
-analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124
# Range 0-350
-Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867
# Extrapol supcrt92
# Ref HSS95
Sm+3 + HCO3- = SmHCO3+2
-llnl_gamma 4.5
log_k 1.7724
-delta_H 9.19643 kJ/mol
# deltafH -327.9 kcal/mol
-analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1
# Range 0-350
-Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366
# Extrapol supcrt92
# Ref HSS95
Sm+3 + NO3- = SmNO3+2
-llnl_gamma 4.5
log_k 0.8012
-delta_H -29.1667 kJ/mol
# deltafH -221.6 kcal/mol
-analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1
# Range 0-350
-Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897
# Extrapol supcrt92
# Ref HSS95
Sm+3 + H2O = SmO+ + 2 H+
-llnl_gamma 4.0
log_k -16.4837
-delta_H 113.039 kJ/mol
# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95
-analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2
# Range 0-350
-Vm 2.8115 -0.9157 6.1076 -2.741 0.3837
# Extrapol supcrt92
# Ref HSS95
2 H2O + Sm+3 = SmO2- + 4 H+
-llnl_gamma 4.0
log_k -35.0197
-delta_H 285.909 kJ/mol
# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95
-analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5
# Range 0-350
-Vm 4.9642 4.3393 4.0456 -2.9583 1.0848
# Extrapol supcrt92
# Ref HSS95
2 H2O + Sm+3 = SmO2H + 3 H+
-llnl_gamma 3.0
log_k -25.9304
-delta_H 226.497 kJ/mol
# deltafH -247.7 kcal/mol
-analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2
# Range 0-350
-Vm 4.9296 4.2552 4.0768 -2.9548 -0.03
# Extrapol supcrt92
# Ref HSS95
Sm+3 + H2O = SmOH+2 + H+
-llnl_gamma 4.5
log_k -7.9808
-delta_H 79.1487 kJ/mol
# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95
-analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1
# Range 0-350
-Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289
# Extrapol supcrt92
# Ref HSS95
Sm+3 + SO4-2 = SmSO4+
-llnl_gamma 4.0
log_k 3.6430
-delta_H 20.0832 kJ/mol
# deltafH -377.8 kcal/mol
-analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2
# Range 0-350
-Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483
# Extrapol supcrt92
# Ref HSS95
UO2+2 + H2O = UO2OH+ + H+
-llnl_gamma 4.0
log_k -5.2073
-delta_H 43.1813 kJ/mol
# deltafH -1261.66 kJ/mol
-analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1
# Range 0-350
-Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+
-llnl_gamma 3.0
log_k -6.062
-delta_H -11.0458 kJ/mol
# deltafH -271.5 kcal/mol
-analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5
# Range 0-350
-Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038
# Extrapol supcrt92
# Ref SSH97, SK93
3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+
-llnl_gamma 4.0
log_k -10.0715
-delta_H 25.355 kJ/mol
# deltafH -378.9 kcal/mol
-analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6
# Range 0-350
-Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513
# Extrapol supcrt92
# Ref SSH97, SK93
Zn+2 + CH3COOH = ZnCH3COO+ + H+
-llnl_gamma 4.0
log_k -3.1519
-delta_H -9.87424 kJ/mol
# deltafH -155.12 kcal/mol
-analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5
# Range 0-350
-Vm 4.8484 4.06 4.1473 -2.9468 0.41
# Extrapol supcrt92
# Ref SSH97, SK93
Zn+2 + Cl- = ZnCl+
-llnl_gamma 4.0
log_k 0.1986
-delta_H 43.317 kJ/mol
# deltafH -66.24 kcal/mol
-analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1
# Range 0-350
-Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14
# Extrapol supcrt92
# Ref SSH97
2 Cl- + Zn+2 = ZnCl2
-llnl_gamma 3.0
log_k 0.2507
-delta_H 31.1541 kJ/mol
# deltafH -109.08 kcal/mol
-analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1
# Range 0-350
-Vm -10.1 4.57 241 -2.97 -1e-3 # APP14
# Extrapol supcrt92
# Ref SSH97
3 Cl- + Zn+2 = ZnCl3-
-llnl_gamma 4.0
log_k -0.0198
-delta_H 22.5894 kJ/mol
# deltafH -151.06 kcal/mol
-analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1
# Range 0-350
-Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14
# Extrapol supcrt92
# Ref SSH97
4 Cl- + Zn+2 = ZnCl4-2
-llnl_gamma 4.0
log_k 0.8605
-delta_H 4.98733 kJ/mol
# deltafH -195.2 kcal/mol
-analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834
# Range 0-300
-Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14
# Extrapol supcrt92
# Ref SSH97?
Zn+2 + H2O = ZnOH+ + H+
-llnl_gamma 4.0
log_k -8.96
# deltafH -0 kcal/mol
-analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1
# Range 25-300
-Vm 1.1499 -4.9677 7.6896 -2.5735 0.326
# Extrapol supcrt92, ?
# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C
Zn+2 + SO4-2 = ZnSO4
-llnl_gamma 3.0
log_k 2.3062
-delta_H 15.277 kJ/mol
# deltafH -1047.71 kJ/mol
-analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1
# Range 0-200
-Vm 2.51 0 18.8 # APP14
# Extrapol 69hel
# Ref WEP+82
PHASES
#------------
# 375 solids
#------------
[(6)(CB)(CB)S]
S + O2 = SO2
log_k 63.04
-analytic 137.16 -0.320465 0 0 0 0.000241
# Range 0-350
-Vm 16.5
# Extrapol supcrt92
# Ref R01, calculations and fit by N17
[(aro)-O-(aro)]
O = 0.5 O2
log_k -20.610681
-delta_H 30.240 kcal/mol
-analytic -46.6 0.111 0 0 0 -7.99e-5
# Range 0-350
-Vm -2.4
# Extrapol supcrt92
# Ref RH98
Afwillite
Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O
log_k 60.0452
-delta_H -316.059 kJ/mol
# deltafH -1143.31 kcal/mol
-analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5
# Range 0-300
-Vm 129.23 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Akermanite
Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O
log_k 45.3190
-delta_H -288.575 kJ/mol
# deltafH -926.497 kcal/mol
-analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5
# Range 0-350
-Vm 92.81
# Extrapol supcrt92
# Ref HDN+78
Al
Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O
log_k 149.9292
-delta_H -958.059 kJ/mol
# deltafH 0 kJ/mol
-analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5
# Range 0-300
-Vm 9.99 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Al2(SO4)3
Al2(SO4)3 = 2 Al+3 + 3 SO4-2
log_k 19.0535
-delta_H -364.566 kJ/mol
# deltafH -3441.04 kJ/mol
-analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2
# Range 0-300
-Vm 126.25 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Alabandite
MnS + H+ = HS- + Mn+2
log_k -0.3944
-delta_H -23.3216 kJ/mol
# deltafH -51 kcal/mol
-analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1
# Range 0-350
-Vm 21.46
# Extrapol supcrt92
# Ref HDN+78
Albite
NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
log_k 2.7645
-delta_H -51.8523 kJ/mol
# deltafH -939.68 kcal/mol
-analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6
# Range 0-350
-Vm 100.25
# Extrapol supcrt92
# Ref HDN+78
Albite_high
NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
log_k 4.0832
-delta_H -62.8562 kJ/mol
# deltafH -937.05 kcal/mol
-analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6
# Range 0-350
-Vm 100.25
# Extrapol supcrt92
# Ref HDN+78
Albite_low
NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2
log_k 2.7645
-delta_H -51.8523 kJ/mol
# deltafH -939.68 kcal/mol
-analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6
# Range 0-350
-Vm 100.25
# Extrapol supcrt92
# Ref HDN+78
Alum-K
KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O
log_k -4.8818
-delta_H 14.4139 kJ/mol
# deltafH -1447 kcal/mol
-analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2
# Range 0-300
-Vm 269.54 # Marion+09
# Extrapol Cp integration
# Ref 73bar/kna
Alunite
KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O
log_k -0.3479
-delta_H -231.856 kJ/mol
# deltafH -1235.6 kcal/mol
-analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2
# Range 0-350
-Vm 205.40 # thermo.com.V8.R6+.tdat
# Extrapol supcrt92
# Ref HDN+78
Amesite-14A
Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O
log_k 75.4571
-delta_H -797.098 kJ/mol
# deltafH -2145.67 kcal/mol
-analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2
# Range 0-300
-Vm 205.4
# Extrapol Cp integration
# Ref 78wol
Analcime
Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O
log_k 6.1396
-delta_H -75.844 kJ/mol
# deltafH -3296.86 kJ/mol
-analytic -6.8694 6.6052e-3 9.8260e3 -4.8540 -8.8780e5
# Range 0-350
-Vm 97.1 # 96.8 in thermo.com.V8.R6+.tdat
# Extrapol supcrt92, Cp integration
# Ref HDN+78, 82joh/flo match but differ from Wilson+06 by 1 log K at 0C, 0 log K a 300C
Andalusite
Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
log_k 15.9445
-delta_H -235.233 kJ/mol
# deltafH -615.866 kcal/mol
-analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2
# Range 0-350
-Vm 51.53
# Extrapol supcrt92
# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C
Andradite
Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
log_k 33.3352
-delta_H -301.173 kJ/mol
# deltafH -1380.35 kcal/mol
-analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5
# Range 0-350
-Vm 131.85
# Extrapol supcrt92
# Ref HDN+78
Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.3064
-delta_H -18.577 kJ/mol
# deltafH -342.76 kcal/mol
-analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1
# Range 0-350
-Vm 45.94 # thermo.com.V8.R6+.tdat
# Extrapol supcrt92
# Ref HDN+78
Annite
KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O
log_k 29.4693
-delta_H -259.964 kJ/mol
# deltafH -1232.19 kcal/mol
-analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5
# Range 0-350
-Vm 154.32
# Extrapol supcrt92
# Ref HDN+78
Anorthite
CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O
log_k 26.5780
-delta_H -303.039 kJ/mol
# deltafH -1007.55 kcal/mol
-analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5
# Range 0-350
-Vm 100.79
# Extrapol supcrt92
# Ref HDN+78
Anthophyllite
Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2
log_k 66.7965
-delta_H -483.486 kJ/mol
# deltafH -2888.75 kcal/mol
-analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6
# Range 0-350
-Vm 264.4
# Extrapol supcrt92
# Ref HDN+78
Antigorite
Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O
log_k 477.1943
-delta_H -3364.43 kJ/mol
# deltafH -17070.9 kcal/mol
-analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6
# Range 0-350
-Vm 1749.13
# Extrapol supcrt92
# Ref HDN+78
Aragonite
CaCO3 + H+ = Ca+2 + HCO3-
log_k 1.9931
-delta_H -25.8027 kJ/mol
# deltafH -288.531 kcal/mol
-analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1
# Range 0-325
-Vm 34.15 # thermo.com.V8.R6+.tdat
# Extrapol supcrt92
# Ref HDN+78
Arcanite
K2SO4 = SO4-2 + 2 K+
log_k -1.8008
-delta_H 23.836 kJ/mol
# deltafH -1437.78 kJ/mol
-analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1
# Range 0-300
-Vm 65.50 # Marion+05
# Extrapol Cp integration
# Ref RHF79
Artinite
Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O
log_k 19.6560
-delta_H -130.432 kJ/mol
# deltafH -698.043 kcal/mol
-analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2
# Range 0-350
-Vm 96.9 # 97.85 Webmineral.com
# Extrapol supcrt92
# Ref HDN+78
Atacamite
Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O
log_k 14.2836
-delta_H -132.001 kJ/mol
# deltafH -1654.43 kJ/mol
-analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2
# Range 0-200
-Vm 56.80 # Webmineral.com
# Extrapol Constant H approx
# Ref 87woo/gar
Azurite
Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2
log_k 9.1607
-delta_H -122.298 kJ/mol
# deltafH -390.1 kcal/mol
-analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2
# Range 0-350
-Vm 91.01
# Extrapol supcrt92
# Ref HDN+78
B
B + 1.5 H2O + 0.75 O2 = B(OH)3
log_k 109.5654
-delta_H -636.677 kJ/mol
# deltafH 0 kJ/mol
-analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2
# Range 0-300
-Vm 4.386 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
B2O3
B2O3 + 3 H2O = 2 B(OH)3
log_k 5.5464
-delta_H -18.0548 kJ/mol
# deltafH -1273.5 kJ/mol
-analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1
# Range 0-300
-Vm 28.30 # gfw/density
# Extrapol Cp integration
# Ref CWM89
Bassanite
CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2
log_k -3.6615
-delta_H -18.711 kJ/mol
# deltafH -1576.89 kJ/mol
-analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1
# Range 0-300
-Vm 52.31 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Bassetite
Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2
log_k -17.7240
-delta_H -114.841 kJ/mol
# deltafH -1099.33 kcal/mol
-analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1
# Range 0-200
-Vm 256.19 # Webmineral.com
# Extrapol Constant H approx
# Ref 78lan
Beidellite-Ca
Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 5.5914
-delta_H -162.403 kJ/mol
# deltafH -1370.66 kcal/mol
-analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5
# Range 0-300
-Vm 133.081
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C
Beidellite-Fe
Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 4.6335
-delta_H -154.65 kJ/mol
# deltafH -1351.1 kcal/mol
-analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5
# Range 0-300
-Vm 134.293
# Extrapol supcrt92
# Ref Catalano13
Beidellite-K
K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 5.3088
-delta_H -150.834 kJ/mol
# deltafH -1371.9 kcal/mol
-analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5
# Range 0-300
-Vm 137.214
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C
Beidellite-Mg
Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 5.5537
-delta_H -165.455 kJ/mol
# deltafH -1366.89 kcal/mol
-analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5
# Range 0-300
-Vm 132.116
# Extrapol supcrt92, Cp integration
# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C
Beidellite-Na
Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O
log_k 5.6473
-delta_H -155.846 kJ/mol
# deltafH -1369.76 kcal/mol
-analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5
# Range 0-300
-Vm 134.522
# Extrapol supcrt92, Cp integration
# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C
Berlinite
AlPO4 + H+ = Al+3 + HPO4-2
log_k -7.2087
-delta_H -96.6313 kJ/mol
# deltafH -1733.85 kJ/mol
-analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2
# Range 0-300
-Vm 46.19 # Webmineral.com
# Extrapol Cp integration
# Ref WEP+82
Bieberite
CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O
log_k -2.5051
-delta_H 11.3885 kJ/mol
# deltafH -2980.02 kJ/mol
-analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2
# Range 0-300
-Vm 147.95 # Webmineral.com
# Extrapol Cp integration
# Ref WEP+82
Bixbyite
Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O
log_k -0.9655
-delta_H -190.545 kJ/mol
# deltafH -958.971 kJ/mol
-analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2
# Range 0-300
-Vm 31.89 # Webmineral.com, density 4.95
# Extrapol Cp integration
# Ref RHF79
Boehmite
AlO2H + 3 H+ = Al+3 + 2 H2O
log_k 7.5642
-delta_H -113.282 kJ/mol
# deltafH -238.24 kcal/mol
-analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2
# Range 0-225
-Vm 19.535
# Extrapol supcrt92
# Ref HDN+78, 95pok/hel
Borax
Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O
log_k 12.0395
-delta_H 80.5145 kJ/mol
# deltafH -6288.44 kJ/mol
-analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1
# Range 0-300
-Vm 222.66 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Boric_acid
B(OH)3 = B(OH)3
log_k -0.1583
-delta_H 20.2651 kJ/mol
# deltafH -1094.8 kJ/mol
-analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1
# Range 0-300
-Vm 43.09 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Bornite
Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS-
log_k -102.4369
-delta_H 530.113 kJ/mol
# deltafH -79.922 kcal/mol
-analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2
# Range 0-350
-Vm 98.6
# Extrapol supcrt92
# Ref HDN+78
Brezinaite
Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS-
log_k 2.7883
-delta_H -216.731 kJ/mol
# deltafH -111.9 kcal/mol
-analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2
# Range 0-200
-Vm 69.16 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 78vau/cra
Brochantite
Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O
log_k 15.4363
-delta_H -163.158 kJ/mol
# deltafH -2198.72 kJ/mol
-analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2
# Range 0-200
-Vm 113.60 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87woo/gar
Brucite
Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O
log_k 16.2980
-delta_H -111.34 kJ/mol
# deltafH -221.39 kcal/mol
-analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2
# Range 0-350
-Vm 24.63
# Extrapol supcrt92
# Ref HDN+78
Bunsenite
NiO + 2 H+ = H2O + Ni+2
log_k 12.4719
-delta_H -100.069 kJ/mol
# deltafH -57.3 kcal/mol
-analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2
# Range 0-350
-Vm 10.97
# Extrapol supcrt92
# Ref HDN+78
C
C + H2O + O2 = H+ + HCO3-
log_k 64.1735
-delta_H -391.961 kJ/mol
# deltafH 0 kcal/mol
-analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2
# Range 0-350
-Vm 5.298
# Extrapol supcrt92
# Ref HDN+78
Ca
Ca +2 H+ + 0.5 O2 = Ca+2 + H2O
log_k 139.8465
-delta_H -822.855 kJ/mol
# deltafH 0 kJ/mol
-analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5
# Range 0-300
-Vm 26.19 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Ca-Al_Pyroxene
CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O
log_k 35.9759
-delta_H -361.548 kJ/mol
# deltafH -783.793 kcal/mol
-analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2
# Range 0-350
-Vm 63.5
# Extrapol supcrt92
# Ref HDN+78
Ca3Al2O6
Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O
log_k 113.0460
-delta_H -833.336 kJ/mol
# deltafH -857.492 kcal/mol
-analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2
# Range 0-200
-Vm 88.94 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 82sar/bar
Ca4Al2Fe2O10
Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O
log_k 140.5050
-delta_H -1139.86 kJ/mol
# deltafH -1211 kcal/mol
-analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3
# Range 0-200
-Vm 130.28 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 82sar/bar
CaAl2O4
CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O
log_k 46.9541
-delta_H -436.952 kJ/mol
# deltafH -555.996 kcal/mol
-analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2
# Range 0-300
-Vm 53.02 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
CaAl4O7
CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O
log_k 68.6138
-delta_H -718.464 kJ/mol
# deltafH -951.026 kcal/mol
-analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2
# Range 0-200
-Vm 89.35 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 82sar/bar
CaUO4
CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O
log_k 15.9420
-delta_H -131.46 kJ/mol
# deltafH -2002.3 kJ/mol
-analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2
# Range 0-300
-Vm 45.92 # M13
# Extrapol Cp integration
# Ref 92gre/fug
Calcite
CaCO3 + H+ = Ca+2 + HCO3-
log_k 1.8487
-delta_H -25.7149 kJ/mol
# deltafH -288.552 kcal/mol
-analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1
# Range 0-350
-Vm 36.934
# Extrapol supcrt92
# Ref HDN+78
Cattierite
CoS2 = Co+2 + S2-2
log_k -29.9067
# deltafH -36.589 kcal/mol
-analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1
# Range 0-300
-Vm 25.53 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 78vau/cra
Celadonite
KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2
log_k 7.4575
-delta_H -74.3957 kJ/mol
# deltafH -1394.9 kcal/mol
-analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6
# Range 0-300
-Vm 157.1
# Extrapol supcrt92, Cp integration
# Ref HDN+78, 78wol match
Chalcanthite
CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O
log_k -2.6215
-delta_H 6.57556 kJ/mol
# deltafH -2279.68 kJ/mol
-analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1
# Range 0-200
-Vm 108.97 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
Chalcedony
SiO2 = SiO2
log_k -3.7281
-delta_H 31.4093 kJ/mol
# deltafH -217.282 kcal/mol
-analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5
# Range 0-350
-Vm 22.68
# Extrapol supcrt92
# Ref HDN+78
Chalcocite
Cu2S + H+ = HS- + 2 Cu+
log_k -34.7342
-delta_H 206.748 kJ/mol
# deltafH -19 kcal/mol
-analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2
# Range 0-350
-Vm 27.48
# Extrapol supcrt92
# Ref HDN+78
Chalcocyanite
CuSO4 = Cu+2 + SO4-2
log_k 2.9239
-delta_H -72.5128 kJ/mol
# deltafH -771.4 kJ/mol
-analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1
# Range 0-200
-Vm 40.88 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref CWM89
Chalcopyrite
CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS-
log_k -32.5638
-delta_H 127.206 kJ/mol
# deltafH -44.453 kcal/mol
-analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1
# Range 0-350
-Vm 42.83
# Extrapol supcrt92
# Ref HDN+78
Chamosite
Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O
log_k 32.8416
-delta_H -364.213 kJ/mol
# deltafH -902.407 kcal/mol
-analytic 1.577e2 -4.614e-1 0 0 0 3.413e-4
# Range 0-300
-Vm 213.42
# Extrapol supcrt92
# Ref Wilson+06
Chloromagnesite
MgCl2 = Mg+2 + 2 Cl-
log_k 21.8604
-delta_H -158.802 kJ/mol
# deltafH -641.317 kJ/mol
-analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2
# Range 0-300
-Vm 40.95 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Chromite
FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O
log_k 15.1685
-delta_H -267.755 kJ/mol
# deltafH -1444.83 kJ/mol
-analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2
# Range 0-300
-Vm 44.01 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Chrysotile
Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
log_k 31.1254
-delta_H -218.041 kJ/mol
# deltafH -1043.12 kcal/mol
-analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5
# Range 0-350
-Vm 108.5
# Extrapol supcrt92
# Ref HDN+78
Clinochlore-14A
Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
log_k 67.2391
-delta_H -612.379 kJ/mol
# deltafH -2116.96 kcal/mol
-analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2
# Range 0-350
-Vm 207.11
# Extrapol supcrt92
# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C
Clinochlore-7A
Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O
log_k 70.6124
-delta_H -628.14 kJ/mol
# deltafH -2113.2 kcal/mol
-analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2
# Range 0-350
-Vm 211.5
# Extrapol supcrt92
# Ref HDN+78
Clinoptilolite-Ca
Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O
log_k -7.0095
-delta_H -74.6745 kJ/mol
# deltafH -4919.84 kcal/mol
-analytic -4.4820e1 5.3696e-2 5.4878e4 -3.1459e1 -7.5491e6
# Range 0-300
-Vm 625.19 # Webmineral.com, density 2.15
# Extrapol Cp integration
# Ref 89db 7
Clinoptilolite-K
K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O
log_k -10.9485
-delta_H 67.4862 kJ/mol
# deltafH -4937.77 kcal/mol
-analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6
# Range 0-300
-Vm 655.93 # Webmineral.com, density 2.15
# Extrapol Cp integration
# Ref 89db 7
Clinoptilolite-Na
Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O
log_k -7.1363
-delta_H 2.32824 kJ/mol
# deltafH -4912.36 kcal/mol
-analytic -3.4572e1 6.8377e-2 5.1962e4 -3.3426e1 -7.5586e6
# Range 0-300
-Vm 629.95 # Webmineral.com, density 2.15
# Extrapol Cp integration
# Ref 89db 7
Clinozoisite
Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O
log_k 43.2569
-delta_H -457.755 kJ/mol
# deltafH -1643.78 kcal/mol
-analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5
# Range 0-300
-Vm 136.2
# Extrapol supcrt92
# Ref HDN+78, SH88
Co
Co + 2 H+ + 0.5 O2 = Co+2 + H2O
log_k 52.5307
-delta_H -337.929 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2
# Range 0-300
-Vm 6.67 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Co2SiO4
Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O
log_k 6.6808
-delta_H -88.6924 kJ/mol
# deltafH -353.011 kcal/mol
-analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5
# Range 0-300
-Vm 44.52 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CoCl2
CoCl2 = Co+2 + 2 Cl-
log_k 8.2641
-delta_H -79.5949 kJ/mol
# deltafH -312.722 kJ/mol
-analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2
# Range 0-300
-Vm 38.69 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CoCl2:2H2O
CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O
log_k 4.6661
-delta_H -40.7876 kJ/mol
# deltafH -923.206 kJ/mol
-analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1
# Range 0-200
-Vm 66.61 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
CoCl2:6H2O
CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O
log_k 2.6033
-delta_H 8.32709 kJ/mol
# deltafH -2115.67 kJ/mol
-analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1
# Range 0-200
-Vm 123.66 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
CoFe2O4
CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O
log_k 0.8729
-delta_H -160.674 kJ/mol
# deltafH -272.466 kcal/mol
-analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2
# Range 0-300
-Vm 44 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 74nau/ryz
CoO
CoO + 2 H+ = Co+2 + H2O
log_k 13.5553
-delta_H -106.05 kJ/mol
# deltafH -237.946 kJ/mol
-analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2
# Range 0-300
-Vm 11.64 # gfw/density
# Extrapol Cp integration
# Ref WEP+82
CoS
CoS + H+ = Co+2 + HS-
log_k -7.3740
-delta_H 10.1755 kJ/mol
# deltafH -20.182 kcal/mol
-analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1
# Range 0-300
-Vm 22.91 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 74nau/ryz
CoSO4
CoSO4 = Co+2 + SO4-2
log_k 2.8996
-delta_H -79.7952 kJ/mol
# deltafH -887.964 kJ/mol
-analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2
# Range 0-300
-Vm 41.78 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CoSO4:6H2O
CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O
log_k -2.3512
-delta_H 1.08483 kJ/mol
# deltafH -2683.87 kJ/mol
-analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2
# Range 0-300
-Vm 130.30 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CoSO4:H2O
CoSO4:H2O = Co+2 + H2O + SO4-2
log_k -1.2111
-delta_H -52.6556 kJ/mol
# deltafH -287.032 kcal/mol
-analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1
# Range 0-200
-Vm 56.26 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 74nau/ryz
Coesite
SiO2 = SiO2
log_k -3.1893
-delta_H 28.6144 kJ/mol
# deltafH -216.614 kcal/mol
-analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5
# Range 0-350
-Vm 20.641
# Extrapol supcrt92
# Ref HDN+78
Coffinite
USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O
log_k -8.0530
-delta_H -49.2493 kJ/mol
# deltafH -1991.33 kJ/mol
-analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1
# Range 0-200
-Vm 46.12 # thermo.com.V8.R6+.tdat
# Extrapol Constant H Approx
# Ref 92gre/fug
Cordierite_anhyd
Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O
log_k 52.3035
-delta_H -626.219 kJ/mol
# deltafH -2183.2 kcal/mol
-analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6
# Range 0-350
-Vm 233.22
# Extrapol supcrt92
# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C
Cordierite_hydr
Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O
log_k 49.8235
-delta_H -608.814 kJ/mol
# deltafH -2255.68 kcal/mol
-analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6
# Range 0-350
-Vm 241.22
# Extrapol supcrt92
# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C
Corundum
Al2O3 + 6 H+ = 2 Al+3 + 3 H2O
log_k 18.3121
-delta_H -258.626 kJ/mol
# deltafH -400.5 kcal/mol
-analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2
# Range 0-350
-Vm 25.575
# Extrapol supcrt92
# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag
Covellite
CuS + H+ = Cu+2 + HS-
log_k -22.8310
-delta_H 101.88 kJ/mol
# deltafH -12.5 kcal/mol
-analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1
# Range 0-350
-Vm 20.42
# Extrapol supcrt92
# Ref HDN+78
Cr
Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O
log_k 98.6784
-delta_H -658.145 kJ/mol
# deltafH 0 kJ/mol
-analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2
# Range 0-300
-Vm 7.231 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
CrCl3
CrCl3 = Cr+3 + 3 Cl-
log_k 17.9728
-delta_H -183.227 kJ/mol
# deltafH -556.5 kJ/mol
-analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2
# Range 0-300
-Vm 57.38 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
CrO2
CrO2 = 0.5 Cr+2 + 0.5 CrO4-2
log_k -19.1332
-delta_H 85.9812 kJ/mol
# deltafH -143 kcal/mol
-analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1
# Range 0-200
-Vm 16.95 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 76del/hal
CrO3
CrO3 + H2O = CrO4-2 + 2 H+
log_k -3.5221
-delta_H -5.78647 kJ/mol
# deltafH -140.9 kcal/mol
-analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1
# Range 0-300
-Vm 35.14 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 76del/hal
CrS
CrS + H+ = Cr+2 + HS-
log_k -0.6304
-delta_H -26.15 kJ/mol
# deltafH -31.9 kcal/mol
-analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1
# Range 0-300
-Vm 17.33 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 76del/hal
Cristobalite(alpha)
SiO2 = SiO2
log_k -3.4488
-delta_H 29.2043 kJ/mol
# deltafH -216.755 kcal/mol
-analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5
# Range 0-350
-Vm 25.74
# Extrapol supcrt92
# Ref HDN+78
Cristobalite(beta)
SiO2 = SiO2
log_k -3.0053
-delta_H 24.6856 kJ/mol
# deltafH -215.675 kcal/mol
-analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5
# Range 0-350
-Vm 27.38
# Extrapol supcrt92
# Ref HDN+78
Cronstedtite-7A
Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O
log_k 16.2603
-delta_H -244.266 kJ/mol
# deltafH -697.413 kcal/mol
-analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2
# Range 0-300
-Vm 110.9 # HDN+78
# Extrapol Cp integration
# Ref 78wol
Cu
Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O
log_k 31.5118
-delta_H -214.083 kJ/mol
# deltafH 0 kcal/mol
-analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2
# Range 0-300
-Vm 7.113
# Extrapol supcrt92
# Ref HDN+78
CuCl2
CuCl2 = Cu+2 + 2 Cl-
log_k 3.7308
-delta_H -48.5965 kJ/mol
# deltafH -219.874 kJ/mol
-analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1
# Range 0-200
-Vm 39.71 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref WEP+82
CuCr2O4
CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O
log_k 16.2174
-delta_H -268.768 kJ/mol
# deltafH -307.331 kcal/mol
-analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2
# Range 0-200
-Vm 42.74 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 76del/hal
Cuprite
Cu2O + 2 H+ = H2O + 2 Cu+
log_k -1.9031
-delta_H 28.355 kJ/mol
# deltafH -40.83 kcal/mol
-analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1
# Range 0-350
-Vm 23.437
# Extrapol supcrt92
# Ref HDN+78
Daphnite-14A
Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
log_k 52.2821
-delta_H -517.561 kJ/mol
# deltafH -1693.04 kcal/mol
-analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2
# Range 0-350
-Vm 213.42
# Extrapol supcrt92
# Ref HDN+78
Daphnite-7A
Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O
log_k 55.6554
-delta_H -532.326 kJ/mol
# deltafH -1689.51 kcal/mol
-analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2
# Range 0-300
-Vm 221.2
# Extrapol supcrt92
# Ref HDN+78
Dawsonite
NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O
log_k 4.3464
-delta_H -76.3549 kJ/mol
# deltafH -1963.96 kJ/mol
-analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2
# Range 0-200
-Vm 59.50 # Webmineral.com
# Extrapol Constant H approx
# Ref RHF79
Delafossite
CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O
log_k -6.4172
-delta_H -18.6104 kJ/mol
# deltafH -126.904 kcal/mol
-analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1
# Range 0-300
-Vm 27.52 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 74nau/ryz
Diaspore
AlHO2 + 3 H+ = Al+3 + 2 H2O
log_k 7.1603
-delta_H -110.42 kJ/mol
# deltafH -238.924 kcal/mol
-analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2
# Range 0-225
-Vm 17.76
# Extrapol supcrt92
# Ref HDN+78, 95pok/hel
Dicalcium_silicate
Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
log_k 37.1725
-delta_H -217.642 kJ/mol
# deltafH -2317.9 kJ/mol
-analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5
# Range 0-300
-Vm 59.11 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Diopside
CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2
log_k 20.9643
-delta_H -133.775 kJ/mol
# deltafH -765.378 kcal/mol
-analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5
# Range 0-350
-Vm 66.09
# Extrapol supcrt92
# Ref HDN+78
Dioptase
CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O
log_k 6.0773
-delta_H -25.2205 kJ/mol
# deltafH -1358.47 kJ/mol
-analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1
# Range 0-200
-Vm 48.24 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87woo/gar
Dolomite
CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
log_k 2.5135
-delta_H -59.9651 kJ/mol
# deltafH -556.631 kcal/mol
-analytic -3.1782e2 -9.8179e-2 1.0845e4 1.2657e2 1.6932e2
# Range 0-350
-Vm 64.365
# Extrapol supcrt92
# Ref HDN+78
Dolomite-dis
CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
log_k 4.0579
-delta_H -72.2117 kJ/mol
# deltafH -553.704 kcal/mol
-analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2
# Range 0-350
-Vm 64.39
# Extrapol supcrt92
# Ref HDN+78
Dolomite-ord
CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3-
log_k 2.5135
-delta_H -59.9651 kJ/mol
# deltafH -556.631 kcal/mol
-analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2
# Range 0-350
-Vm 64.34
# Extrapol supcrt92
# Ref HDN+78
Enstatite
MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2
log_k 11.3269
-delta_H -82.7302 kJ/mol
# deltafH -369.686 kcal/mol
-analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5
# Range 0-350
-Vm 31.276
# Extrapol supcrt92
# Ref HDN+78
Epidote
Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
log_k 32.9296
-delta_H -386.451 kJ/mol
# deltafH -1543.99 kcal/mol
-analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5
# Range 0-350
-Vm 139.2
# Extrapol supcrt92
# Ref HDN+78
Epidote-ord
FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O
log_k 32.9296
-delta_H -386.351 kJ/mol
# deltafH -1544.02 kcal/mol
-analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2
# Range 0-350
-Vm 139.2
# Extrapol supcrt92
# Ref HDN+78
Eskolaite
Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+
log_k -9.1306
-delta_H -32.6877 kJ/mol
# deltafH -1139.74 kJ/mol
-analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1
# Range 0-300
-Vm 29.09 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Ettringite
Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O
log_k 62.5362
-delta_H -382.451 kJ/mol
# deltafH -4193 kcal/mol
-analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3
# Range 0-200
-Vm 697.28 # Webmineral.com
# Extrapol Constant H approx
# Ref 82sar/bar
Eu
Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O
log_k 165.1443
-delta_H -1025.08 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2
# Range 0-300
-Vm 28.97 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 85rar 2
Eu(OH)3
Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O
log_k 15.3482
-delta_H -126.897 kJ/mol
# deltafH -1336.04 kJ/mol
-analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2
# Range 0-200
-Vm 38.44 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87rar 2
Eu2(SO4)3:8H2O
Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O
log_k -10.8524
-delta_H -86.59 kJ/mol
# deltafH -6139.77 kJ/mol
-analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1
# Range 0-200
-Vm 245.41 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
Eu2O3(cubic)
Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
log_k 51.7818
-delta_H -406.403 kJ/mol
# deltafH -1661.96 kJ/mol
-analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2
# Range 0-200
-Vm 48.29 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
Eu2O3(monoclinic)
Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O
log_k 53.3936
-delta_H -417.481 kJ/mol
# deltafH -1650.88 kJ/mol
-analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2
# Range 0-200
-Vm 44.02 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
Eu3O4
Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O
log_k 87.0369
-delta_H -611.249 kJ/mol
# deltafH -2270.56 kJ/mol
-analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2
# Range 0-200
-Vm 64.15 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
EuCl2
EuCl2 = Eu+2 + 2 Cl-
log_k 5.9230
-delta_H -39.2617 kJ/mol
# deltafH -822.5 kJ/mol
-analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1
# Range 0-200
-Vm 45.49 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87rar 2
EuCl3
EuCl3 = Eu+3 + 3 Cl-
log_k 19.7149
-delta_H -170.861 kJ/mol
# deltafH -935.803 kJ/mol
-analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1
# Range 0-200
-Vm 52.83 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
EuCl3:6H2O
EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O
log_k 4.9090
-delta_H -40.0288 kJ/mol
# deltafH -2781.66 kJ/mol
-analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1
# Range 0-200
-Vm 151.22 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
EuOCl
EuOCl + 2 H+ = Cl- + Eu+3 + H2O
log_k 15.6683
-delta_H -147.173 kJ/mol
# deltafH -911.17 kJ/mol
-analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2
# Range 0-200
-Vm 31.68 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87rar 2
EuS
EuS + H+ = Eu+2 + HS-
log_k 14.9068
-delta_H -96.4088 kJ/mol
# deltafH -447.302 kJ/mol
-analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1
# Range 0-200
-Vm 32.03 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
EuSO4
EuSO4 = Eu+2 + SO4-2
log_k -8.8449
-delta_H 33.873 kJ/mol
# deltafH -1471.08 kJ/mol
-analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1
# Range 0-200
-Vm 49.71 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 85rar 2
Eucryptite
LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O
log_k 13.6106
-delta_H -141.818 kJ/mol
# deltafH -2124.41 kJ/mol
-analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2
# Range 0-300
-Vm 53.63 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Fayalite
Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O
log_k 19.1113
-delta_H -152.256 kJ/mol
# deltafH -354.119 kcal/mol
-analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4
# Range 0-350
-Vm 46.39
# Extrapol supcrt92
# Ref HDN+78
Fe
Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O
log_k 59.0325
-delta_H -372.029 kJ/mol
# deltafH 0 kcal/mol
-analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2
# Range 0-350
-Vm 7.092 # thermo.com.V8.R6+.tdat
# Extrapol supcrt92
# Ref RHF79
Fe(OH)2
Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O
log_k 13.9045
-delta_H -95.4089 kJ/mol
# deltafH -568.525 kJ/mol
-analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2
# Range 0-300
-Vm 26.43 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Fe(OH)3
Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
log_k 5.6556
-delta_H -84.0824 kJ/mol
# deltafH -823.013 kJ/mol
-analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2
# Range 0-300
-Vm 34.36 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Fe2(SO4)3
Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2
log_k 3.2058
-delta_H -250.806 kJ/mol
# deltafH -2577.16 kJ/mol
-analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2
# Range 0-300
-Vm 130.77 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
FeO
FeO + 2 H+ = Fe+2 + H2O
log_k 13.5318
-delta_H -106.052 kJ/mol
# deltafH -65.02 kcal/mol
-analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2
# Range 0-350
-Vm 12
# Extrapol supcrt92
# Ref HDN+78
FeSO4
FeSO4 = Fe+2 + SO4-2
log_k 2.6565
-delta_H -73.0878 kJ/mol
# deltafH -928.771 kJ/mol
-analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2
# Range 0-300
-Vm 41.58 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Ferrite-Ca
CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O
log_k 21.5217
-delta_H -264.738 kJ/mol
# deltafH -363.494 kcal/mol
-analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2
# Range 0-300
-Vm 44.98 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Ferrite-Cu
CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O
log_k 10.3160
-delta_H -211.647 kJ/mol
# deltafH -965.178 kJ/mol
-analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2
# Range 0-300
-Vm 44.53 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Ferrite-Dicalcium
Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O
log_k 56.8331
-delta_H -475.261 kJ/mol
# deltafH -2139.26 kJ/mol
-analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2
# Range 0-300
-Vm 67.18 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Ferrite-Mg
MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O
log_k 21.0551
-delta_H -280.056 kJ/mol
# deltafH -1428.42 kJ/mol
-analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2
# Range 0-300
-Vm 44.57 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Ferrite-Zn
ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O
log_k 11.7342
-delta_H -226.609 kJ/mol
# deltafH -1169.29 kJ/mol
-analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2
# Range 0-300
-Vm 45.23 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Ferrosilite
FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2
log_k 7.4471
-delta_H -60.6011 kJ/mol
# deltafH -285.658 kcal/mol
-analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5
# Range 0-350
-Vm 32.952
# Extrapol supcrt92
# Ref HDN+78
Forsterite
Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2
log_k 27.8626
-delta_H -205.614 kJ/mol
# deltafH -520 kcal/mol
-analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5
# Range 0-350
-Vm 43.79
# Extrapol supcrt92
# Ref HDN+78
Foshagite
Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O
log_k 65.9210
-delta_H -359.839 kJ/mol
# deltafH -1438.27 kcal/mol
-analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5
# Range 0-300
-Vm 154.23 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Gd
Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O
log_k 180.7573
-delta_H -1106.67 kJ/mol
# deltafH 0 kJ/mol
-analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5
# Range 0-300
-Vm 19.89 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Gehlenite
Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O
log_k 56.2997
-delta_H -489.934 kJ/mol
# deltafH -951.225 kcal/mol
-analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2
# Range 0-350
-Vm 90.24
# Extrapol supcrt92
# Ref HDN+78
Gibbsite
Al(OH)3 + 3 H+ = Al+3 + 3 H2O
log_k 7.7560
-delta_H -102.788 kJ/mol
# deltafH -309.065 kcal/mol
-analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2
# Range 0-150
-Vm 31.956
# Extrapol supcrt92
# Ref HDN+78, 95pok/hel
Goethite
FeOOH + 3 H+ = Fe+3 + 2 H2O
log_k 0.5345
-delta_H -61.9291 kJ/mol
# deltafH -559.328 kJ/mol
-analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1
# Range 0-200
-Vm 20.82
# Extrapol supcrt92, Constant H approx
# Ref Sho09, MLS+03, RHF79 match
Greenalite
Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O
log_k 22.6701
-delta_H -165.297 kJ/mol
# deltafH -787.778 kcal/mol
-analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5
# Range 0-350
-Vm 115
# Extrapol supcrt92
# Ref HDN+78, 78wol, Wilson+06 match
Grossular
Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O
log_k 51.9228
-delta_H -432.006 kJ/mol
# deltafH -1582.74 kcal/mol
-analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5
# Range 0-350
-Vm 125.3
# Extrapol supcrt92
# Ref HDN+78
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
log_k -4.4823
-delta_H -1.66746 kJ/mol
# deltafH -2022.69 kJ/mol
-analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1
# Range 0-300
-Vm 74.69 # Marion+05
# Extrapol Cp integration
# Ref RHF79
Gyrolite
Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O
log_k 22.9099
-delta_H -82.862 kJ/mol
# deltafH -1176.55 kcal/mol
-analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6
# -Range 0-300
-Vm 136.85 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Halite
NaCl = Cl- + Na+
log_k 1.5855
-delta_H 3.7405 kJ/mol
# deltafH -98.26 kcal/mol
-analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1
# Range 0-350
-Vm 27.015
# Extrapol supcrt92
# Ref HDN+78
Hatrurite
Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O
log_k 73.4056
-delta_H -434.684 kJ/mol
# deltafH -700.234 kcal/mol
-analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4
# Range 0-300
-Vm 75.60 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Hausmannite
Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O
log_k 10.1598
-delta_H -268.121 kJ/mol
# deltafH -1387.83 kJ/mol
-analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2
# Range 0-300
-Vm 48.07 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Heazlewoodite
Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2
log_k 28.2477
-delta_H -270.897 kJ/mol
# deltafH -203.012 kJ/mol
-analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2
# Range 0-300
-Vm 40.95 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Hedenbergite
CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2
log_k 19.6060
-delta_H -124.507 kJ/mol
# deltafH -678.276 kcal/mol
-analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5
# Range 0-350
-Vm 68.27
# Extrapol supcrt92
# Ref HDN+78
Hematite
Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
log_k 0.1086
-delta_H -129.415 kJ/mol
# deltafH -197.72 kcal/mol
-analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2
# Range 0-350
-Vm 30.274
# Extrapol supcrt92
# Ref HDN+78
Hercynite
FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O
log_k 28.8484
-delta_H -345.961 kJ/mol
# deltafH -1966.45 kJ/mol
-analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2
# Range 0-300
-Vm 40.75 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref RHF79
Hillebrandite
Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O
log_k 36.8190
-delta_H -203.074 kJ/mol
# deltafH -637.404 kcal/mol
-analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5
# Range 0-300
-Vm 71.79 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 82sar/bar
Huntite
CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3-
log_k 10.3010
-delta_H -171.096 kJ/mol
# deltafH -1082.6 kcal/mol
-analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2
# Range 0-350
-Vm 122.9
# Extrapol supcrt92
# Ref HDN+78
Hydromagnesite
Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O
log_k 30.8539
-delta_H -289.696 kJ/mol
# deltafH -1557.09 kcal/mol
-analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2
# Range 0-350
-Vm 208.8
# Extrapol supcrt92
# Ref HDN+78
Hydrophilite
CaCl2 = Ca+2 + 2 Cl-
log_k 11.7916
-delta_H -81.4545 kJ/mol
# deltafH -795.788 kJ/mol
-analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2
# Range 0-300
-Vm 49.99 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Hydroxyapatite
Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
log_k -3.0746
-delta_H -191.982 kJ/mol
# deltafH -6685.52 kJ/mol
-analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2
# Range 0-300
-Vm 128.9
# Extrapol Cp integration
# Ref RHF79
Ice
H2O = H2O
log_k 0.1387
-delta_H 6.74879 kJ/mol
# deltafH -69.93 kcal/mol
-analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1
# Range 0-200
-Vm 19.635 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 87kee/rup
Ilmenite
FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4
log_k 0.9046
# deltafH -1236.65 kJ/mol
-Vm 32.15 # Webmineral.com
# Ref RHF79
Jadeite
NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2
log_k 8.3888
-delta_H -84.4415 kJ/mol
# deltafH -722.116 kcal/mol
-analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5
# Range 0-350
-Vm 60.4
# Extrapol supcrt92
# Ref HDN+78
Jarosite
KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O
log_k -9.3706
-delta_H -191.343 kJ/mol
# deltafH -894.79 kcal/mol
-analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2
# Range 0-200
-Vm 162.07 # Webmineral.com
# Extrapol Constant H approx
# Ref 75kas/bor
K
K + H+ + 0.25 O2 = 0.5 H2O + K+
log_k 70.9861
-delta_H -392.055 kJ/mol
# deltafH 0 kJ/mol
-analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2
# Range 0-300
-Vm 45.94 # Webelements.com
# Extrapol Cp integration
# Ref CWM89
K-Feldspar
KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
log_k -0.2753
-delta_H -23.9408 kJ/mol
# deltafH -949.188 kcal/mol
-analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6
# Range 0-350
-Vm 108.87
# Extrapol supcrt92
# Ref HDN+78
K2O
K2O + 2 H+ = H2O + 2 K+
log_k 84.0405
-delta_H -427.006 kJ/mol
# deltafH -86.8 kcal/mol
-analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2
# Range 0-350
-Vm 40.085 # gfw/density
# Extrapol supcrt92
# Ref HDN+78
KAl(SO4)2
KAl(SO4)2 = Al+3 + K+ + 2 SO4-2
log_k 3.3647
-delta_H -139.485 kJ/mol
# deltafH -2470.29 kJ/mol
-analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2
# Range 0-300
-Vm 146.71 # gfw/density
# Extrapol Cp integration
# Ref RHF79
Kalsilite
KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O
log_k 10.8987
-delta_H -108.583 kJ/mol
# deltafH -509.408 kcal/mol
-analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5
# Range 0-350
-Vm 59.89
# Extrapol supcrt92
# Ref HDN+78
Kaolinite
Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O
log_k 6.8101
-delta_H -151.779 kJ/mol
# deltafH -982.221 kcal/mol
-analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5
# Range 0-350
-Vm 99.52
# Extrapol supcrt92
# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C
KerogenC128
C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O
log_k 10740.654
-delta_H -14623.902 kcal/mol
-analytic 23405.37 -54.726 0 0 0 0.041
# Range 0-350
-Vm 1320.7
# Extrapol supcrt92
# Ref RH98, Hel+09
KerogenC292
C292H288O12 + 358 O2 = 292 CO2 + 144 H2O
log_k 27153.69
-delta_H -36994.127 kcal/mol
-analytic 59184.26 -138.37 0 0 0 0.10
# Range 0-350
-Vm 3398.2
# Extrapol supcrt92
# Ref RH98, Hel+09
KerogenC515
C515H596O72 + 628 O2 = 515 CO2 + 298 H2O
log_k 48112.16
-delta_H -65346.703 kcal/mol
-analytic 104660.55 -244.27 0 0 0 0.183
# Range 0-350
-Vm 6989.3
# Extrapol supcrt92
# Ref RH98, Hel+09
Kyanite
Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O
log_k 15.6740
-delta_H -230.919 kJ/mol
# deltafH -616.897 kcal/mol
-analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2
# Range 0-175
-Vm 44.09
# Extrapol supcrt92
# Ref HDN+78
Larnite
Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O
log_k 38.4665
-delta_H -227.061 kJ/mol
# deltafH -551.74 kcal/mol
-analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4
# Range 0-300
-Vm 51.6 # HDN+78
# Extrapol Cp integration
# Ref 82sar/bar
Laumontite
CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O
log_k 13.6667
-delta_H -184.657 kJ/mol
# deltafH -1728.66 kcal/mol
-analytic 1.1904 8.1763e-3 1.9005e4 -1.4561e1 -1.5851e6
# Range 0-350
-Vm 207.55
# Extrapol supcrt92
# Ref HDN+78 differ by 1.7 log K at 0C, 0.1 log K at 350C
Lawrencite
FeCl2 = Fe+2 + 2 Cl-
log_k 9.0945
-delta_H -84.7665 kJ/mol
# deltafH -341.65 kJ/mol
-analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2
# Range 0-300
-Vm 40.31 # Webmineral.com
# Extrapol Cp integration
# Ref RHF79
Lawsonite
CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O
log_k 22.2132
-delta_H -244.806 kJ/mol
# deltafH -1158.1 kcal/mol
-analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2
# Range 0-350
-Vm 101.32
# Extrapol supcrt92
# Ref HDN+78
Li
Li + H+ +0.25 O2 = 0.5 H2O + Li+
log_k 72.7622
-delta_H -418.339 kJ/mol
# deltafH 0 kJ/mol
-analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5
# Range 0-300
-Vm 13.017 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
Lime
CaO + 2 H+ = Ca+2 + H2O
log_k 32.5761
-delta_H -193.832 kJ/mol
# deltafH -151.79 kcal/mol
-analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2
# Range 0-350
-Vm 16.764
# Extrapol supcrt92
# Ref HDN+78
Linnaeite
Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS-
log_k -106.9017
-delta_H 420.534 kJ/mol
# deltafH -85.81 kcal/mol
-analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2
# Range 0-300
-Vm 63.55 # Webmineral.com
# Extrapol Cp integration
# Ref 78vau/cra
Lizardite
Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O
log_k 30.560
-analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4
# Range 0-300
-Vm 107.31
# Extrapol supcrt92
# Ref Wilson+06
Lopezite
K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+
log_k -17.4366
-delta_H 81.9227 kJ/mol
# deltafH -493.003 kcal/mol
-analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2
# Range 0-200
-Vm 109.93 # thermo.com.V8.R6+.tdat
# Extrapol Constant H Approx
# Ref 76del/hal
Magnesiochromite
MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O
log_k 21.6927
-delta_H -302.689 kJ/mol
# deltafH -1783.6 kJ/mol
-analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2
# Range 0-200
-Vm 43.564 # thermo.com.V8.R6+.tdat
# Extrapol Constant H Approx
# Ref WEP+82
Magnesite
MgCO3 + H+ = HCO3- + Mg+2
log_k 2.2936
-delta_H -44.4968 kJ/mol
# deltafH -265.63 kcal/mol
-analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2
# Range 0-350
-Vm 28.018
# Extrapol supcrt92
# Ref HDN+78
Magnetite
Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O
log_k 10.4724
-delta_H -216.597 kJ/mol
# deltafH -267.25 kcal/mol
-analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2
# Range 0-350
-Vm 44.524
# Extrapol supcrt92
# Ref HDN+78
Malachite
Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O
log_k 5.9399
-delta_H -76.2827 kJ/mol
# deltafH -251.9 kcal/mol
-analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2
# Range 0-350
-Vm 54.86
# Extrapol supcrt92
# Ref HDN+78
Manganosite
MnO + 2 H+ = H2O + Mn+2
log_k 17.9240
-delta_H -121.215 kJ/mol
# deltafH -92.07 kcal/mol
-analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2
# Range 0-350
-Vm 13.221
# Extrapol supcrt92
# Ref HDN+78
Margarite
CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O
log_k 41.0658
-delta_H -522.192 kJ/mol
# deltafH -1485.8 kcal/mol
-analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2
# Range 0-350
-Vm 129.4
# Extrapol supcrt92
# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C
Maximum_Microcline
KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2
log_k -0.2753
-delta_H -23.9408 kJ/mol
# deltafH -949.188 kcal/mol
-analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6
# Range 0-350
-Vm 108.741
# Extrapol supcrt92
# Ref HDN+78
Mayenite
Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O
log_k 494.2199
-delta_H -4056.77 kJ/mol
# deltafH -4644 kcal/mol
-analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3
# Range 0-200
-Vm 517.41 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref 82sar/bar
Melanterite
FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O
log_k -2.3490
-delta_H 11.7509 kJ/mol
# deltafH -3014.48 kJ/mol
-analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2
# Range 0-300
-Vm 146.48 # Marion+08
# Extrapol Cp integration
# Ref RHF79
Merwinite
MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O
log_k 68.5140
-delta_H -430.069 kJ/mol
# deltafH -1090.8 kcal/mol
-analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5
# Range 0-350
-Vm 104.4
# Extrapol supcrt92
# Ref HDN+78
Mesolite
Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O
log_k 13.6191
-delta_H -179.744 kJ/mol
# deltafH -5947.05 kJ/mol
-analytic 7.1993 5.9356e-3 1.4717e4 -1.3627e1 -9.8863e5
# Range 0-300
-Vm 171.2 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 89db 6
Mg
Mg + 2 H+ + 0.5 O2 = H2O + Mg+2
log_k 122.5365
-delta_H -745.731 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2
# Range 0-300
-Vm 13.996 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref CWM89
MgOHCl
MgOHCl + H+ = Cl- + H2O + Mg+2
log_k 15.9138
-delta_H -118.897 kJ/mol
# deltafH -191.2 kcal/mol
-analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2
# Range 0-300
-Vm 33.23 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref 73bar/kna
MgSO4
MgSO4 = Mg+2 + SO4-2
log_k 4.8781
-delta_H -90.6421 kJ/mol
# deltafH -1284.92 kJ/mol
-analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2
# Range 0-300
-Vm 45.25 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Millerite
NiS + H+ = HS- + Ni+2
log_k -8.0345
-delta_H 12.089 kJ/mol
# deltafH -82.171 kJ/mol
-analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1
# Range 0-300
-Vm 16.89 # thermo.com.V8.R6+.tdat
# Extrapol Cp integration
# Ref WEP+82
Minnesotaite
Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2
log_k 13.9805
-delta_H -105.211 kJ/mol
# deltafH -1153.37 kcal/mol
-analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6
# Range 0-300
-Vm 147.86 # HDN+78
# Extrapol Cp integration
# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C
Mirabilite
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
log_k -1.1398
-delta_H 79.4128 kJ/mol
# deltafH -4328 kJ/mol
-analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2
# Range 0-200
-Vm 219.80 # thermo.com.V8.R6+.tdat
# Extrapol Constant H approx
# Ref RHF79
Mn
Mn + 2 H+ + 0.5 O2 = H2O + Mn+2
log_k 82.9505
-delta_H -500.369 kJ/mol
# deltafH 0 kJ/mol
-analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2
# Range 0-300
-Vm 7.354 # thermo.com.V8.R6+.tdat