Estimation of physicochemical properties from the structure-property relationship: A new approach

被引：0
|
作者：
Golovanov, IB [1 ]
Tsygankova, IG [1 ]
机构：
[1] Russian Acad Sci, Inst Theoret & Expt Biophys, Poushchino 142292, Moscow Region, Russia
来源：
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 2001年 / 19卷 / 06期
关键词：
structure-property relationship; quantitative estimation of a property; molecular surface; boiling temperature;
D O I：
暂无
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
An approach is proposed for estimating the physicochemical properties of the organic molecules of different classes from a simple structure-property correlation equation. The necessity of consideration of molecular conformations is analyzed. The method is applied for estimating the boiling temperatures of saturated hydrocarbons. Possible applications for other properties are discussed. Some modifications of SPCE for the cases with the shortage of experimental data are described.
引用
收藏
页码：554 / 564
页数：11
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