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Accept all of #32's fixes
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@CalebBell
CalebBell committed Sep 25, 2021
1 parent c5b1014 commit 37a27a1
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18 changes: 9 additions & 9 deletions chemicals/Critical Properties/IUPACOrganicCriticalProps.tsv
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
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8 changes: 4 additions & 4 deletions tests/test_critical.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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')
Expand Down Expand Up @@ -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'))
Expand All @@ -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'))
Expand All @@ -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)



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