Group Contribution Method To Predict Boiling Points and Flash Points of Alkylbenzenes

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• 作者：Justin M. Godinho ; Chung-Yon Lin ; Felix A. Carroll ; Frank H. Quina
• 刊名：Energy & Fuels
• 出版年：2011
• 出版时间：November 17, 2011
• 年：2011
• 卷：25
• 期：11
• 页码：4972-4976
• 全文大小：723K
• 年卷期：v.25,no.11(November 17, 2011)
• ISSN：1520-5029

文摘

Boiling point numbers (Y_BP) of alkylbenzenes are predicted directly from the molecular structure with the relationship Y_BP = Ar_i + 1.726 + 2.779C + 1.716M₃ + 1.564M + 4.204E₃ + 3.905E 鈥?0.329D + 0.241G + 0.479V + 0.967T + 0.574S. Here, Ar_i is a parameter that depends upon the substitution pattern of the aromatic ring, while the remainder of the equation is the same as that reported earlier for calculating the Y_BP values of alkanes. The boiling points (T_B) of the alkylbenzenes are then calculated from the relationship T_B (K) = 鈭?6.802Y_BP^2/3 + 337.377Y_BP^1/3 鈥?437.883. For a data set consisting of 130 alkylbenzenes having 7鈥?0 carbon atoms, the average absolute deviation between the literature and predicted T_B values was 1.67 K and the R² of the correlation was 0.999. In addition, Y_BP values calculated with this method can be used to predict the flash points of the alkylbenzenes.