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fix erroneous viscosity values in solvent database
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@jonwzheng
jonwzheng committed Mar 20, 2024
1 parent 6220082 commit 2d81af7
Showing 1 changed file with 44 additions and 50 deletions.
94 changes: 44 additions & 50 deletions input/solvation/libraries/solvent.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand All @@ -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,
Expand All @@ -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.
""",
)

Expand All @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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,
Expand All @@ -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.
""",
)

Expand Down

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