QSPR Analysis of Flash Points
ALAN ROY KATRITZKY, Ruslan Petrukhin, Ritu Jain, Mati M. Karelson · Journal of Chemical Information and Computer Sciences · 2001
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.