From 1dfbe446bf328316404b0865bcff8f3107eaad81 Mon Sep 17 00:00:00 2001 From: Jackson Burns <33505528+JacksonBurns@users.noreply.github.com> Date: Fri, 9 Feb 2024 11:27:27 -0500 Subject: [PATCH] invet Pc signs in non-ring --- input/transport/groups/nonring.py | 61 +++++++++++++++---------------- 1 file changed, 30 insertions(+), 31 deletions(-) diff --git a/input/transport/groups/nonring.py b/input/transport/groups/nonring.py index 330ad6de76..215f1bb47b 100644 --- a/input/transport/groups/nonring.py +++ b/input/transport/groups/nonring.py @@ -9,7 +9,7 @@ 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 @@ -95,7 +95,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0164, - Pc = 0.002, + Pc = -0.002, Vc = 41, Tb = 21.74, structureIndex = 1, @@ -117,7 +117,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0067, - Pc = 0.0043, + Pc = -0.0043, Vc = 27, Tb = 18.25, structureIndex = 1, @@ -139,7 +139,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0067, - Pc = 0.0043, + Pc = -0.0043, Vc = 27, Tb = 23.94, structureIndex = 1, @@ -161,7 +161,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0067, - Pc = 0.0043, + Pc = -0.0043, Vc = 27, Tb = 20.17, structureIndex = 1, @@ -183,7 +183,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0067, - Pc = 0.0043, + Pc = -0.0043, Vc = 27, Tb = 29.96, structureIndex = 1, @@ -204,7 +204,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0113, - Pc = -0.0028, + Pc = 0.0028, Vc = 56, Tb = 18.18, structureIndex = 1, @@ -225,7 +225,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0117, - Pc = 0.0011, + Pc = -0.0011, Vc = 38, Tb = 24.14, structureIndex = 1, @@ -246,7 +246,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.038, - Pc = 0.0031, + Pc = -0.0031, Vc = 62, Tb = 76.75, structureIndex = 1, @@ -268,7 +268,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0791, - Pc = 0.0077, + Pc = -0.0077, Vc = 89, Tb = 169.09, structureIndex = 1, @@ -290,7 +290,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0481, - Pc = 0.0005, + Pc = -0.0005, Vc = 82, Tb = 81.1, structureIndex = 1, @@ -311,7 +311,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0129, - Pc = -0.0006, + Pc = 0.0006, Vc = 46, Tb = 24.96, structureIndex = 1, @@ -332,7 +332,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0379, - Pc = 0.003, + Pc = -0.003, Vc = 82, Tb = 72.24, structureIndex = 1, @@ -352,7 +352,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0026, - Pc = 0.0028, + Pc = -0.0028, Vc = 36, Tb = 26.15, structureIndex = 0, @@ -372,7 +372,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0027, - Pc = -0.0008, + Pc = 0.0008, Vc = 46, Tb = 9.2, structureIndex = 0, @@ -392,7 +392,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.002, - Pc = 0.0016, + Pc = -0.0016, Vc = 37, Tb = 27.38, structureIndex = 0, @@ -424,7 +424,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0741, - Pc = 0.0112, + Pc = -0.0112, Vc = 28, Tb = 92.88, structureIndex = 1, @@ -444,7 +444,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.024, - Pc = 0.0184, + Pc = -0.0184, Vc = -25, Tb = 76.34, structureIndex = 1, @@ -486,7 +486,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0168, - Pc = 0.0015, + Pc = -0.0015, Vc = 18, Tb = 22.42, structureIndex = 1, @@ -527,7 +527,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0143, - Pc = 0.0101, + Pc = -0.0101, Vc = 36, Tb = -10.5, structureIndex = 0, @@ -645,7 +645,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0031, - Pc = 0.0084, + Pc = -0.0084, Vc = 63, Tb = 63.56, structureIndex = 1, @@ -665,7 +665,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0119, - Pc = 0.0049, + Pc = -0.0049, Vc = 54, Tb = 68.78, structureIndex = 1, @@ -683,7 +683,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0111, - Pc = -0.0057, + Pc = 0.0057, Vc = 27, Tb = 6.31, structureIndex = 1, @@ -723,7 +723,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0105, - Pc = -0.0049, + Pc = 0.0049, Vc = 58, Tb = 38.13, structureIndex = 1, @@ -741,7 +741,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0133, - Pc = 0.0057, + Pc = -0.0057, Vc = 71, Tb = 66.86, structureIndex = 1, @@ -774,7 +774,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0243, - Pc = 0.0109, + Pc = -0.0109, Vc = 38, Tb = 73.23, structureIndex = 1, @@ -795,7 +795,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0295, - Pc = 0.0077, + Pc = -0.0077, Vc = 35, Tb = 50.17, structureIndex = 1, @@ -816,7 +816,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0169, - Pc = 0.0074, + Pc = -0.0074, Vc = 9, Tb = 11.74, structureIndex = 1, @@ -836,7 +836,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0496, - Pc = -0.0101, + Pc = 0.0101, Vc = 91, Tb = 125.66, structureIndex = 0, @@ -857,7 +857,7 @@ """, transportGroup = CriticalPointGroupContribution( Tc = 0.0437, - Pc = 0.0064, + Pc = -0.0064, Vc = 91, Tb = 152.54, structureIndex = 1, @@ -913,4 +913,3 @@ L3: Nt-CtR """ ) -