COMPUTER-ASSISTED STUDY OF THE RELATIONSHIP BETWEEN MOLECULAR-STRUCTURE AND HENRY LAW CONSTANT

被引：39

作者：

RUSSELL, CJ ^{[1
]}

DIXON, SL ^{[1
]}

JURS, PC ^{[1
]}

机构：

[1] PENN STATE UNIV,DEPT CHEM,DAVEY LAB 152,UNIV PK,PA 16802

来源：

ANALYTICAL CHEMISTRY | 1992年 / 64卷 / 13期

关键词：

D O I：

10.1021/ac00037a009

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

Computer-assisted methods have been used to develop a predictive model correlating 63 molecular structures with the log of Henry's law constant. A five-variable model using structural descriptors is developed with an R value of 0.978 and standard deviation of 0.375 log units. The model indicates that Henry's law constant may be approximated as a linear function of factors related to bulk, lipophilicity, and polarity.

引用

页码：1350 / 1355

页数：6

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