Computational parameters in correlation analysis: Gas-water distribution coefficient

Authors
Famini, GR Benyamin, D Kim, C Veerawat, R Wilson, LY
Citation
Gr. Famini et al., Computational parameters in correlation analysis: Gas-water distribution coefficient, COLL CZECH, 64(11), 1999, pp. 1727-1747
Citations number
54
Categorie Soggetti
Chemistry
Journal title
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
ISSN journal
00100765 → ACNP
Volume
64
Issue
11
Year of publication
1999
Pages
1727 - 1747
Database
ISI
SICI code
0010-0765(199911)64:11<1727:CPICAG>2.0.ZU;2-C
Abstract
Theoretical linear solvation energy relationships (TLSER) combine computati onal molecular parameters with the linear solvation energy relationship (LS ER) 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 paramet ers designed to improve the TLSER information content.