From 2d81af73b99908603e944a546ae4566f8364f3f8 Mon Sep 17 00:00:00 2001 From: jonwzheng Date: Wed, 20 Mar 2024 15:46:35 -0400 Subject: [PATCH] fix erroneous viscosity values in solvent database --- input/solvation/libraries/solvent.py | 94 +++++++++++++--------------- 1 file changed, 44 insertions(+), 50 deletions(-) diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index 0f852f2250..b20032231f 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -3237,7 +3237,7 @@ l_h = None, a_h = None, c_h = None, - A = 13.687, + A = -13.687, B = 1916.0, C = 0.24197, D = 0, @@ -3259,7 +3259,7 @@ Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -3366,7 +3366,7 @@ l_h = -8.34576, a_h = -50.69463, c_h = -6.74398, - A = -10.638, + A = -106.38, B = 7434.0, C = 13.285, D = 0, @@ -3388,7 +3388,7 @@ Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -3665,7 +3665,7 @@ l_h = None, a_h = None, c_h = None, - A = 7.168, + A = -7.168, B = 1156.0, C = -0.6556, D = 0, @@ -3687,7 +3687,7 @@ Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -4095,11 +4095,11 @@ l_h = None, a_h = None, c_h = None, - A = -15.465, - B = 9891.9, - C = 203.56, - D = 0, - E = 0, + A = 54.342, + B = -4682.3, + C = -8.9055, + D = 174970000, + E = -3, alpha = None, beta = None, eps = None, @@ -4116,8 +4116,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -4138,11 +4137,11 @@ l_h = None, a_h = None, c_h = None, - A = -95.728, - B = 7010.0, - C = -0.18892, - D = 0, - E = 0, + A = -70.059, + B = -5721.1, + C = 8.4609, + D = 18893, + E = -1.1, alpha = None, beta = None, eps = None, @@ -4159,8 +4158,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -4181,9 +4179,9 @@ l_h = None, a_h = None, c_h = None, - A = 8.6589, - B = 2685.5, - C = -0.944, + A = -128.56, + B = 8568.6, + C = 16.631, D = 0, E = 0, alpha = None, @@ -4202,8 +4200,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -4353,7 +4350,7 @@ l_h = None, a_h = None, c_h = None, - A = 13.653, + A = -13.653, B = 2393.7, C = -0.10063, D = 0, @@ -4375,7 +4372,7 @@ Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -4439,7 +4436,7 @@ l_h = -8.60835, a_h = -70.70626, c_h = -6.54809, - A = -12.233, + A = -122.33, B = 8149.3, C = 15.678, D = 0, @@ -4461,7 +4458,7 @@ Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -4734,7 +4731,7 @@ c_h = None, A = -11.276, B = 991.96, - C = 3.5693, + C = -0.018892, D = 0, E = 0, alpha = None, @@ -4754,7 +4751,7 @@ Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -5656,11 +5653,11 @@ l_h = None, a_h = None, c_h = None, - A = -7.5336, - B = 5578.3, - C = 9.0957, - D = 0, - E = 0, + A = -395.22, + B = 17970, + C = 58.786, + D = -0.000054961, + E = 2, alpha = None, beta = None, eps = None, @@ -5677,8 +5674,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -5826,9 +5822,9 @@ l_h = None, a_h = None, c_h = None, - A = -14.436, - B = 3177.9, - C = 0.012322, + A = -57.427, + B = 5623.9, + C = 6.2001, D = 0, E = 0, alpha = None, @@ -5847,8 +5843,7 @@ u""" Abraham parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, ) @@ -6848,7 +6843,7 @@ l_h = -6.06505, a_h = -22.01269, c_h = -2.85078, - A = -6.2425, + A = -62.425, B = 5966.9, C = 6.8296, D = 0, @@ -6870,7 +6865,7 @@ Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -7184,7 +7179,7 @@ l_h = -6.23321, a_h = -44.28415, c_h = -3.22667, - A = -10.352, + A = -103.52, B = 7563.0, C = 13.009, D = 0, @@ -7206,7 +7201,7 @@ Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. NOTE: Typo corrected from original source. """, ) @@ -8360,7 +8355,7 @@ l_h = -9.68255, a_h = -49.04689, c_h = -6.09563, - A = -2.279, + A = -28.279, B = 2355.1, C = 2.4141, D = 0, @@ -8381,8 +8376,7 @@ u""" Abraham and Mintz parameters: fitted by Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. -Viscosity parameters (A, B, C, D, E): Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., -Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht. +Viscosity parameters (A, B, C, D, E): the DIPPR, version 2023. """, )