Improved Prediction of Hydrocarbon Flash Points from Boiling Point Data

Abstract

Flash points (TFP) of hydrocarbons are calculated from their flash point numbers, NFP, with the relationshipTFP(K)=23.369NFP2/3+20.010NFP1/3+31.901In turn, the NFP values can be predicted from experimental boiling point numbers (YBP) and molecular structure with the equationNFP=0.987YBP+0.176D+0.687T+0.712B−0.176where D is the number of olefinic double bonds in the structure, T is the number of triple bonds, and B is the number of aromatic rings. For a data set consisting of 300 diverse hydrocarbons, the average absolute deviation between the literature and predicted flash points was 2.9 K.