Simple Method to Evaluate and to Predict Flash Points of Organic Compounds

Abstract

Flash points (TFP) of organic compounds are calculated from their flash point numbers, NFP, with the relationship TFP = 23.369NFP2/3 + 20.010NFP1/3 + 31.901. In turn, the NFP values can be predicted from boiling point numbers (YBP) and functional group counts with the equation NFP = 0.974YBP + ∑i niGi + 0.095 where Gi is a functional group-specific contribution to the value of NFP and ni is the number of such functional groups in the structure. For a data set consisting of 1000 diverse organic compounds, the average absolute deviation between reported and predicted flash points was less than 2.5 K.