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invet Pc signs in non-ring
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@JacksonBurns
JacksonBurns committed Mar 8, 2024
1 parent 8baf265 commit 8cc78a8
Showing 1 changed file with 30 additions and 31 deletions.
61 changes: 30 additions & 31 deletions input/transport/groups/nonring.py
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Original file line number Diff line number Diff line change
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Joback, K. G. A unified approach to physical property estimation using multivariate statistical techniques,
PhD Thesis, Massachusetts Institute of Technology: Cambridge, MA, 1984.
Note the Pc contributions are all the negative of what is in Table 3 of Joback's thesis.
The Pc contributions are in Table 3 of Joback's thesis.
The Tb contributions are from table 13.
`structureIndex` is 0 if linear, 1 if makes molecule nonlinear
Expand Down Expand Up @@ -95,7 +95,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0164,
Pc = 0.002,
Pc = -0.002,
Vc = 41,
Tb = 21.74,
structureIndex = 1,
Expand All @@ -117,7 +117,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0067,
Pc = 0.0043,
Pc = -0.0043,
Vc = 27,
Tb = 18.25,
structureIndex = 1,
Expand All @@ -139,7 +139,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0067,
Pc = 0.0043,
Pc = -0.0043,
Vc = 27,
Tb = 23.94,
structureIndex = 1,
Expand All @@ -161,7 +161,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0067,
Pc = 0.0043,
Pc = -0.0043,
Vc = 27,
Tb = 20.17,
structureIndex = 1,
Expand All @@ -183,7 +183,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0067,
Pc = 0.0043,
Pc = -0.0043,
Vc = 27,
Tb = 29.96,
structureIndex = 1,
Expand All @@ -204,7 +204,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0113,
Pc = -0.0028,
Pc = 0.0028,
Vc = 56,
Tb = 18.18,
structureIndex = 1,
Expand All @@ -225,7 +225,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0117,
Pc = 0.0011,
Pc = -0.0011,
Vc = 38,
Tb = 24.14,
structureIndex = 1,
Expand All @@ -246,7 +246,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.038,
Pc = 0.0031,
Pc = -0.0031,
Vc = 62,
Tb = 76.75,
structureIndex = 1,
Expand All @@ -268,7 +268,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0791,
Pc = 0.0077,
Pc = -0.0077,
Vc = 89,
Tb = 169.09,
structureIndex = 1,
Expand All @@ -290,7 +290,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0481,
Pc = 0.0005,
Pc = -0.0005,
Vc = 82,
Tb = 81.1,
structureIndex = 1,
Expand All @@ -311,7 +311,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0129,
Pc = -0.0006,
Pc = 0.0006,
Vc = 46,
Tb = 24.96,
structureIndex = 1,
Expand All @@ -332,7 +332,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0379,
Pc = 0.003,
Pc = -0.003,
Vc = 82,
Tb = 72.24,
structureIndex = 1,
Expand All @@ -352,7 +352,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0026,
Pc = 0.0028,
Pc = -0.0028,
Vc = 36,
Tb = 26.15,
structureIndex = 0,
Expand All @@ -372,7 +372,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0027,
Pc = -0.0008,
Pc = 0.0008,
Vc = 46,
Tb = 9.2,
structureIndex = 0,
Expand All @@ -392,7 +392,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.002,
Pc = 0.0016,
Pc = -0.0016,
Vc = 37,
Tb = 27.38,
structureIndex = 0,
Expand Down Expand Up @@ -424,7 +424,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0741,
Pc = 0.0112,
Pc = -0.0112,
Vc = 28,
Tb = 92.88,
structureIndex = 1,
Expand All @@ -444,7 +444,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.024,
Pc = 0.0184,
Pc = -0.0184,
Vc = -25,
Tb = 76.34,
structureIndex = 1,
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""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0168,
Pc = 0.0015,
Pc = -0.0015,
Vc = 18,
Tb = 22.42,
structureIndex = 1,
Expand Down Expand Up @@ -527,7 +527,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0143,
Pc = 0.0101,
Pc = -0.0101,
Vc = 36,
Tb = -10.5,
structureIndex = 0,
Expand Down Expand Up @@ -645,7 +645,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0031,
Pc = 0.0084,
Pc = -0.0084,
Vc = 63,
Tb = 63.56,
structureIndex = 1,
Expand All @@ -665,7 +665,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0119,
Pc = 0.0049,
Pc = -0.0049,
Vc = 54,
Tb = 68.78,
structureIndex = 1,
Expand All @@ -683,7 +683,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0111,
Pc = -0.0057,
Pc = 0.0057,
Vc = 27,
Tb = 6.31,
structureIndex = 1,
Expand Down Expand Up @@ -723,7 +723,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0105,
Pc = -0.0049,
Pc = 0.0049,
Vc = 58,
Tb = 38.13,
structureIndex = 1,
Expand All @@ -741,7 +741,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0133,
Pc = 0.0057,
Pc = -0.0057,
Vc = 71,
Tb = 66.86,
structureIndex = 1,
Expand Down Expand Up @@ -774,7 +774,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0243,
Pc = 0.0109,
Pc = -0.0109,
Vc = 38,
Tb = 73.23,
structureIndex = 1,
Expand All @@ -795,7 +795,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0295,
Pc = 0.0077,
Pc = -0.0077,
Vc = 35,
Tb = 50.17,
structureIndex = 1,
Expand All @@ -816,7 +816,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0169,
Pc = 0.0074,
Pc = -0.0074,
Vc = 9,
Tb = 11.74,
structureIndex = 1,
Expand All @@ -836,7 +836,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0496,
Pc = -0.0101,
Pc = 0.0101,
Vc = 91,
Tb = 125.66,
structureIndex = 0,
Expand All @@ -857,7 +857,7 @@
""",
transportGroup = CriticalPointGroupContribution(
Tc = 0.0437,
Pc = 0.0064,
Pc = -0.0064,
Vc = 91,
Tb = 152.54,
structureIndex = 1,
Expand Down Expand Up @@ -913,4 +913,3 @@
L3: Nt-CtR
"""
)

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