QSPR Analysis of Flash Points

Alan R. Katritzky, Ruslan Petrukhin, Ritu Jain, and Mati Karelson

Abstract

A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R2 = 0.9020, R2cv = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R2 = 0.9529. Use of the boiling point predicted by a four-parameter reported relationship gives a three-parameter flash point equation with a R2 value of 0.9247.