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

Research output: Contribution to journal › Article › peer-review

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

Publisher link

10.1021/jp992435i

Find It

Find It at U of M Libraries

Cite this

@article{63ecff241eb34aa6b8dbb64c5f30cd41,

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

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.",

author = "Paul Winget and Hawkins, {Gregory D.} and Cramer, {Christopher J.} and Truhlar, {Donald G.}",

year = "2000",

month = may,

day = "18",

doi = "10.1021/jp992435i",

language = "English (US)",

volume = "104",

pages = "4726--4734",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

number = "19",

}

TY - JOUR

T1 - Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

AU - Winget, Paul

AU - Hawkins, Gregory D.

AU - Cramer, Christopher J.

AU - Truhlar, Donald G.

PY - 2000/5/18

Y1 - 2000/5/18

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0034682347&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034682347&partnerID=8YFLogxK

U2 - 10.1021/jp992435i

DO - 10.1021/jp992435i

M3 - Article

AN - SCOPUS:0034682347

SN - 1520-6106

VL - 104

SP - 4726

EP - 4734

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 19

ER -

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

Abstract

Publisher link

Find It

Other files and links

Fingerprint

Cite this