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

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.