QSPR analysis of flash points

被引：150

作者：

Katritzky, AR

Petrukhin, R

Jain, R

Karelson, M

机构：

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

[2] Univ Tartu, Dept Chem, EE-51014 Tartu, Estonia

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2001年 / 41卷 / 06期

关键词：

D O I：

10.1021/ci010043e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R-2 = 0.9020, R-cv(2) = 0.8985, s 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R-2=0.9529. Use of the boiling point predicted by a four-parameter reported relationship gives a three-parameter flash point equation with a R-2 value of 0.9247.

引用

页码：1521 / 1530

页数：10

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