Prediction of vapor pressures from self-solvation free energies calculatedby the SM5 series of universal solvation models

Authors
Winget, P Hawkins, GD Cramer, CJ Truhlar, DG
Citation
P. Winget et al., Prediction of vapor pressures from self-solvation free energies calculatedby the SM5 series of universal solvation models, J PHYS CH B, 104(19), 2000, pp. 4726-4734
Citations number
60
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY B
ISSN journal
15206106 → ACNP
Volume
104
Issue
19
Year of publication
2000
Pages
4726 - 4734
Database
ISI
SICI code
1520-6106(20000518)104:19<4726:POVPFS>2.0.ZU;2-0
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 mod els, 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 descript ors are known or can be estimated.