Application of Genetic Programming in Predicting Infinite Dilution Activity Coefficients of Organic Compounds in Water

被引：0
|
作者：
Yi Lin CAO
机构：
来源：
ChineseChemicalLetters | 2003年 / 09期
关键词：
Infinite dilution activity coefficients; genetic programming;
D O I：
暂无
中图分类号：
O641 [结构化学];
学科分类号：
070304 ; 081704 ;
摘要：
In this paper, we calculated 37 structural descriptors of 174 organic compounds. The 154 molecules were used to derive quantitative structure - infinite dilution activity confficient relationship by genetic programming, the other 20 compounds were used to test the model. The result showed that molecular partition property and three-dimensional structural descriptors have significant influence on the infinite dilution activity coefficients.
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页码：987 / 990
页数：4
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