Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient

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Title:Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient
Creators:
Famini, George R.
Benyamin, Dalia
Kim, Christina
Veerawat, Rattiporn
Wilson, Leland Y.
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 64, 11, pp. 1727-1747
Uncontrolled Keywords:Henry's law, Distribution coefficient, QSAR, QSPR, Correlation analysis, LSER, Molecular modeling, LFER

Abstract

Theoretical linear solvation energy relationships (TLSER) combine computational molecular parameters with the linear solvation energy relationship (LSER) of Kamlet and Taft to characterize and predict properties of compounds. This paper examines the correlation of the gas-water equilibrium constant for 423 compounds with the TLSER parameters. Also, it describes new parameters designed to improve the TLSER information content. <p>

Title:Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient
Creators:
Famini, George R.
Benyamin, Dalia
Kim, Christina
Veerawat, Rattiporn
Wilson, Leland Y.
Uncontrolled Keywords:Henry's law, Distribution coefficient, QSAR, QSPR, Correlation analysis, LSER, Molecular modeling, LFER
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:64
Number:11
Page Range:pp. 1727-1747
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19991727UNSPECIFIED
ID Code:1591
Item Type:Article
Deposited On:06 Feb 2009 17:10
Last Modified:06 Feb 2009 16:10

Citation

Famini, George R.; Benyamin, Dalia; Kim, Christina; Veerawat, Rattiporn; Wilson, Leland Y. (1999) Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient. Collection of Czechoslovak Chemical Communications, 64 (11). pp. 1727-1747. ISSN 0010-0765

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