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

Research output: Contribution to journalArticlepeer-review

36 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 languageEnglish (US)
Pages (from-to)4726-4734
Number of pages9
JournalJournal of Physical Chemistry B
Volume104
Issue number19
DOIs
StatePublished - May 18 2000

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