QSPR analysis of flash points

Authors
Katritzky, AR Petrukhin, R Jain, R Karelson, M
Citation
Ar. Katritzky et al., QSPR analysis of flash points, J CHEM INF, 41(6), 2001, pp. 1521-1530
Citations number
14
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
41
Issue
6
Year of publication
2001
Pages
1521 - 1530
Database
ISI
SICI code
0095-2338(200111/12)41:6<1521:QAOFP>2.0.ZU;2-L
Abstract
A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR mode l (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. U se 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.