Relationships of critical temperatures to calculated molecular properties

被引：28

作者：

Katritzky, AR

Mu, L

Karelson, M

机构：

[1] Univ Florida, Dept Chem, Ctr Heterocycl Cpds, Gainesville, FL 32611 USA

[2] Tartu State Univ, Dept Chem, EE-2400 Tartu, Estonia

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 02期

关键词：

D O I：

10.1021/ci970071q

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantitative structure-property relationships (QSPR) of critical temperatures with small numbers of physically significant molecular descriptors are developed using the CODESSA (comprehensive descriptors for structural and statistical analysis) technique. A highly significant one-parameter model correlates to the critical temperatures of 76 hydrocarbons at R-2 = 0.953. A successful three-parameter model for 165 diverse compounds (R-2 = 0.955) reveals fundamental structural influences on liquid-state properties.

引用

收藏

页码：293 / 299

页数：7

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