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

Flash points (T FP) of organic compounds are calculated from their flash point numbers, N FP, with the relationship T FP = 23.369N FP 2/3 + 20.010N FP 1/3 + 31.901. In turn, the N FP values can be predicted from boiling point numbers (Y BP) and functional group counts with the equation N FP = 0.974Y BP + ∑ i niGi + 0.095 where G i is a functional group-specific contribution to the value of N FP and n i 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.