diff --git a/chemicals/Critical Properties/IUPACOrganicCriticalProps.tsv b/chemicals/Critical Properties/IUPACOrganicCriticalProps.tsv index 9778c33d..dee858b7 100644 --- a/chemicals/Critical Properties/IUPACOrganicCriticalProps.tsv +++ b/chemicals/Critical Properties/IUPACOrganicCriticalProps.tsv @@ -84,7 +84,7 @@ CAS Chemical MW Tc Pc Vc Zc Reference 543-49-7 2-heptanol 116.203 608.3 3021000 0.0004420 0.264 4 589-82-2 3-heptanol 116.203 605.4 0.0004340 4 589-55-9 4-heptanol 116.203 602.6 0.0004320 4 -118-87-5 1-octanol 130.23 652.5 2777000 0.0004970 0.254 4 +111-87-5 1-octanol 130.23 652.5 2777000 0.0004970 0.254 4 123-96-6 2-octanol 130.23 629.6 2754000 0.0005190 0.273 4 589-98-0 3-octanol 130.23 628.5 0.0005150 4 589-62-8 4-octanol 130.23 625.1 0.0005150 4 @@ -114,7 +114,7 @@ CAS Chemical MW Tc Pc Vc Zc Reference 617-78-7 3-ethylpentane 100.204 540.6 2890000 0.0004160 0.267 5 590-35-2 2,2-dimethylpentane 100.204 520.5 2770000 0.0004160 0.266 5 565-59-3 2,3-dimethylpentane 100.204 537.3 2910000 0.0003930 0.256 5 -108-68-7 2,4-dimethylpentane 100.204 519.8 2740000 0.0004180 0.265 5 +108-08-7 2,4-dimethylpentane 100.204 519.8 2740000 0.0004180 0.265 5 562-49-2 3,3-dimethylpentane 100.204 536.4 2950000 0.0004140 0.274 5 0464-06-02 2,2,3-trimethylbutane 100.204 531.1 2950000 0.0003980 0.265 5 592-27-8 2-methylheptane 114.231 559.7 2500000 0.0004880 0.262 5 @@ -143,7 +143,7 @@ CAS Chemical MW Tc Pc Vc Zc Reference 7154-80-5 3,3,5-trimethylheptane 142.285 609.5 2320000 5 13475-81-5 2,2,3,3-tetramethylhexane 142.285 623 2510000 5 1071-81-4 2,2,5,5-tetramethylhexane 142.285 581.4 2190000 5 -4930-04-9 2,2,4,4,6,8,8-heptamethylnonane 226.446 692 5 +4390-04-9 2,2,4,4,6,8,8-heptamethylnonane 226.446 692 5 75-19-4 cyclopropane 42.081 398 5540000 0.0001620 0.272 5 287-92-3 cyclopentane 70.134 511.7 4510000 0.0002590 0.275 5 96-37-7 cyclohexane 84.161 553.8 4080000 0.0003080 0.273 5 @@ -153,7 +153,7 @@ CAS Chemical MW Tc Pc Vc Zc Reference 1640-89-7 ethylcyclopentane 98.188 569.5 3400000 0.0003750 0.269 5 292-64-8 cyclooctane 112.215 647.2 3560000 0.0004100 0.271 5 2207-04-7 trans-1,4-dimethylcyclohexane 112.215 587.7 5 -179-27-3 r-1,c-3,t-5-trimethylcyclohexane 126.242 602.2 5 +1795-27-3 r-1,c-3,t-5-trimethylcyclohexane 126.242 602.2 5 493-01-6 cis-bicyclo[4.4.0]decane 138.253 703.6 3200000 5 493-02-7 trans-bicyclo[4.4.0]decane 138.253 687 5 74-85-1 ethene 28.054 282.34 5041000 0.0001311 0.282 6 @@ -164,7 +164,7 @@ CAS Chemical MW Tc Pc Vc Zc Reference 592-76-7 hept-1-ene 98.188 537.3 2920000 0.0004090 0.267 6 111-66-0 oct-1-ene 112.215 567 2680000 0.0004680 0.266 6 124-11-8 non-1-ene 126.242 594 0.0005260 6 -872-05-09 dec-1-ene 140.269 617 2220000 0.0005840 0.253 6 +872-05-9 dec-1-ene 140.269 617 2220000 0.0005840 0.253 6 112-41-4 dodec-1-ene 168.323 658 1930000 6 590-18-1 (Z)-but-2-ene 56.108 435.5 4210000 0.0002338 0.272 6 624-64-6 (E)-but-2-ene 56.108 428.6 4100000 0.0002377 0.274 6 @@ -245,7 +245,7 @@ CAS Chemical MW Tc Pc Vc Zc Reference 14476-37-0 4-undecanone 170.295 681 0.0006920 7 33083-83-9 5-undecanone 170.295 679 0.0006920 7 927-49-1 6-undecanone 170.295 678 0.0006920 7 -6175-45-1 2-dodecanone 184.322 702 0.0007520 7 +6175-49-1 2-dodecanone 184.322 702 0.0007520 7 1534-27-6 3-dodecanone 184.322 701 0.0007520 7 6137-26-4 4-dodecanone 184.322 697 0.0007590 7 19780-10-0 5-dodecanone 184.322 695 0.0007590 7 @@ -481,7 +481,7 @@ CAS Chemical MW Tc Pc Vc Zc Reference 90-41-5 2-aminobiphenyl 169.226 838 3930000 0.0005840 0.329 9 100-47-0 benzonitrile 103.123 700 4200000 9 104-85-8 4-methylbenzonitrile 117.15 723 9 -109-97-2 pyrrole 67.09 640 5700000 9 +109-97-7 pyrrole 67.09 640 5700000 9 123-75-1 pyrrolidine 71.122 569 5700000 0.0002450 0.295 9 110-86-1 pyridine 79.101 620 5650000 0.0002470 0.271 9 109-06-8 2-methylpyridine 93.128 621 4620000 0.0003000 0.269 9 @@ -741,10 +741,10 @@ CAS Chemical MW Tc Pc Vc Zc Reference 1000-28-8 1,1,1,2,3,3-hexafluoro-3-(2,2,3,3,3-pentafluoropropoxy)propane 300.07 486.48 1950000 0.0005290 0.255 11 54822-22-9 2,2,3,3,4,4,5,5-octafluoropentanoic acid methyl ester 260.082 559 2320000 0.0005020 0.251 11 65064-78-0 1,1,1,2,3,3-hexafluoro-3-(2,2,3,3-tetrafluoropropoxy)propane 282.079 507.6 1840000 0.0005290 0.231 11 -16370-05-4 4-ethoxy-1,1,1,2,2,3,3,4,4-nonafluorobutane 264.089 482.02 1976000 0.0005100 0.251 11 +163702-05-4 4-ethoxy-1,1,1,2,2,3,3,4,4-nonafluorobutane 264.089 482.02 1976000 0.0005100 0.251 11 52447-22-0 tridecafluoroheptanoyl chloride 382.507 519.8 1450000 0.0006520 0.219 11 375-82-6 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-heptanol 350.077 554.7 2350000 0.0006070 0.309 11 -355-99-9 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-heptanol 332.087 589 2030000 0.0006020 0.249 11 +335-99-9 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-heptanol 332.087 589 2030000 0.0006020 0.249 11 16627-71-7 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,2,2-tetrafluoroethoxy)pentane 332.087 546.8 2010000 0.0005990 0.265 11 2673-15-6 3,3,4,4,5,5,6,6-octafluoro-2-methyl-2-hexanol 260.125 589.4 2430000 0.0005330 0.264 11 912670-61-2 1,1,5-trichloro-2,2,3,3,4,4,5,5-octafluoro-1-(1,1,1,2,3,3-hexafluoro-2-chloropropoxy)pentane 519.875 612.2 1500000 0.0008900 0.262 11 diff --git a/tests/test_critical.py b/tests/test_critical.py index 087f17e7..a436832b 100644 --- a/tests/test_critical.py +++ b/tests/test_critical.py @@ -201,7 +201,7 @@ def test_Tc_all_values(): # Use the default method for each chemical in this file Tcs = [Tc(i) for i in CASs] Tcs_default_sum = pd.Series(Tcs).sum() - assert_close(Tcs_default_sum, 6055023.896122223) + assert_close(Tcs_default_sum, 6050113.336122222) def test_Tc(): Tc_val = Tc(CASRN='64-17-5') @@ -253,7 +253,7 @@ def test_Pc_all_values(): # Use the default method for each chemical in this file Pcs = [Pc(i) for i in CASs] Pcs_default_sum = pd.Series(Pcs).sum() - assert_close(Pcs_default_sum, 63159160396.183258) + assert_close(Pcs_default_sum, 63141480396.18326) def test_Vc(): assert_close(0.000168, Vc(CASRN='64-17-5')) @@ -279,7 +279,7 @@ def test_Vc_all_values(): # Use the default method for each chemical in this file Vcs = [Vc(i) for i in CASs] Vcs_default_sum = pd.Series(Vcs).sum() - assert_close(Vcs_default_sum, 4.7955320200000005) + assert_close(Vcs_default_sum, 4.79277302) def test_Zc(): assert_close(0.241, Zc(CASRN='64-17-5')) @@ -305,7 +305,7 @@ def test_Zc_all_values(): # Use the default method for each chemical in this file Zcs = [Zc(i) for i in CASs] Zcs_default_sum = pd.Series(Zcs).sum() - assert_close(Zcs_default_sum, 1930.7388004412558, 1e-6) + assert_close(Zcs_default_sum, 1929.7152711084107, 1e-6)