A simple method to evaluate, correlate and predict boiling and flash points of alkynes

[摘要] Boiling points (TB) of acyclic alkynes 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 equation YBP = 1.726 + Ai + 2.779C + 1.716M3 + 1.564M + 4.204E3 + 3.905E + 5.007P - 0.329D + 0.241G + 0.479V + 0.967T + 0.574S. Here Ai depends on the substitution pattern of the alkyne and the remainder of the equation is the same as that reported earlier for alkanes. For a data set consisting of 76 acyclic alkynes, the correlation of predicted and literature TB values had an average absolute deviation of 1.46 K, and the R2 of the correlation was 0.999. In addition, the calculated YBP values can be used to predict the flash points of alkynes.

[学科分类] 化学（综合）

[关键词] alkynes;boiling point;flash point;correlation;prediction