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.

引用

页码：987 / 990

页数：4

共 40 条

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