Development of a Simple Method to Predict Boiling Points and Flash Points of Acyclic Alkenes
Felix A. Carroll, Justin M. Godinho, Frank Herbert Quina · Industrial & Engineering Chemistry Research · 2011
Boiling points ( T B ) of acyclic alkenes are predicted from their boiling point numbers ( Y BP ) with the relationship T B (K) = −16.802 Y BP 2/3 + 337.377 Y BP 1/3 – 437.883. In turn, Y BP values are calculated from structure using the relationship Y BP = O i + 1.726 + 2.779 C + 1.716 M 3 + 1.564 M + 4.204 E 3 + 3.905 E – 0.329 D + 0.241 G + 0.479 V + 0.967 T + 0.574 S . Here O i 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 Y BP 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 T B values and those predicted with these equations was 1.29 K, and the R 2 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.