QSPR analysis of flash points.
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(2)(cv) = 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.
Katritzky
A R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, P.O. Box 11720, Gainesville, FL 32611-7200, USA. katritzky@chem.ufl.edu
Petrukhin
R
R
Jain
R
R
Karelson
M
M