Development of a Simple Method to Predict Boiling Points and Flash Points of Acyclic Alkenes

Boiling points (TB) of acyclic alkenes are predicted from their boiling point numbers (YBP) with the relationship TB(K) = −16.802YBP2/3 + 337.377YBP1/3 – 437.883. In turn, YBP values are calculated from structure using the relationship YBP = Oi + 1.726 + 2.779C + 1.716M3 + 1.564M + 4.204E3 + 3.905E – 0.329D + 0.241G + 0.479V + 0.967T + 0.574S. Here Oi is a parameter that depends on the substitution pattern of the alkene, while the rest of the equation is the same as that reported earlier for calculating the YBP values of alkanes. For a data set consisting of 250 acyclic alkenes having from 6 to 36 carbon atoms, the average absolute deviation between literature TB values and those predicted with these equations was 1.29 K, and the R2 of the correlation was 0.999. In addition, the calculation of boiling points by this method provides a useful means to predict the flash points of alkenes from structure.

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