Improved Prediction of Hydrocarbon Flash Points from Boiling Point Data

Flash points (T-FP) of hydrocarbons are calculated from their flash point numbers, N-FP, with the relationship T-FP (K) = 23.369N(FP)(2/3) + 20.010N(FP)(1/3) + 31.901 In turn, the N-FP values can be predicted from experimental boiling point numbers (Y-BP) and molecular structure with the equation N-FP = 0.987 Y-BP + 0.176D + 0.687T + 0.712B - 0.176 where 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.