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

Journal of the Brazilian Chemical Society

Justin M. Godinho²  Felix A. Carroll²  Frank H. Quina¹ 

[1] ,Davidson College Department of Chemistry Davidson NC ,USA

关键词: alkynes;    boiling point;    flash point;    correlation;    prediction;   

DOI  :  10.1590/S0103-50532012005000064

来源: SciELO

【 摘 要 】

Boiling points (T B) of acyclic alkynes are predicted from their boiling point numbers (Y BP) with the relationship T B(K) = -16.802Y BP2/3 + 337.377Y BP1/3 - 437.883. In turn, Y BP values are calculated from structure using the equation Y BP = 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 T B values had an average absolute deviation of 1.46 K, and the R² of the correlation was 0.999. In addition, the calculated Y BP values can be used to predict the flash points of alkynes.

【 授权许可】

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