A method for estimating flash points of organic compounds from molecular structures.

Abstract

In a previous report, the principal-component analysis (PCA) of a set of data including flash points and ten other flammability-related physicochemical properties of 50 organic compounds was performed to explore the number of significant structural factors affecting the flash point. Just two structural factors were found to be sufficient to reproduce the flash-point data. This study is designed to extend the above analysis to a broader data set for 100 compounds. The object is to interpret the second factor more clearly and to develop a practically applicable method for estimating the flash point