Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

Paul Winget; Gregory D. Hawkins; Christopher J. Cramer; Donald G. Truhlar

doi:10.1021/jp992435i

Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

Paul Winget, Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar

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38 Scopus citations

Abstract

The SM5.4, SM5.2R, and SM5.0R solvation models are applied to calculate the vapor pressure of 156 molecules. This provides a test of the solvation models, but-even more so-it provides a useful scheme for estimating the vapor pressure at 298 K of any organic molecule for which a few standard descriptors are known or can be estimated.

Original language	English (US)
Pages (from-to)	4726-4734
Number of pages	9
Journal	Journal of Physical Chemistry B
Volume	104
Issue number	19
DOIs	https://doi.org/10.1021/jp992435i
State	Published - May 18 2000

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abstract = "The SM5.4, SM5.2R, and SM5.0R solvation models are applied to calculate the vapor pressure of 156 molecules. This provides a test of the solvation models, but-even more so-it provides a useful scheme for estimating the vapor pressure at 298 K of any organic molecule for which a few standard descriptors are known or can be estimated.",

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AU - Truhlar, Donald G.

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Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

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