THE OCTANOL-WATER PARTITION-COEFFICIENT OF BENZENE-DERIVATIVES BASED ON 3-DIMENSIONAL STRUCTURE DIRECTED MOLECULAR-PROPERTIES

Authors
INEL Y ISERI R
Citation
Y. Inel et R. Iseri, THE OCTANOL-WATER PARTITION-COEFFICIENT OF BENZENE-DERIVATIVES BASED ON 3-DIMENSIONAL STRUCTURE DIRECTED MOLECULAR-PROPERTIES, Chemosphere, 35(5), 1997, pp. 993-1002
Citations number
22
Categorie Soggetti
Environmental Sciences
Journal title
Chemosphere → ACNP
ISSN journal
00456535
Volume
35
Issue
5
Year of publication
1997
Pages
993 - 1002
Database
ISI
SICI code
0045-6535(1997)35:5<993:TOPOBB>2.0.ZU;2-L
Abstract
Three dimensional (3-D) structural molecular properties such as the so lvent accessible surface area, heat of formation in water, and heat of formation in vacuum was calculated for 100 benzene derivatives and a correlation between calculated and experimental logK(OW) values are es tablished. (C) 1997 Elsevier Science Ltd.