The octanol-water partition coefficient of benzene derivatives based on three dimensional structure directed molecular properties

被引：9

作者：

Inel, Y

Iseri, R

机构：

[1] Chemistry Department, Boǧaziçi University

来源：

CHEMOSPHERE | 1997年 / 35卷 / 05期

关键词：

D O I：

10.1016/S0045-6535(97)00185-9

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

Three dimensional (3-D) structural molecular properties such as the solvent 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 established. (C) 1997 Elsevier Science Ltd.

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页码：993 / 1002

页数：10

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