Prediction of the Acentric Factor of Organic Compounds with the Positional Distributive Contribution Method

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• 作者：Qiang Wang ; Qingzhu Jia ; Peisheng Ma
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2012
• 出版时间：January 12, 2012
• 年：2012
• 卷：57
• 期：1
• 页码：169-189
• 全文大小：953K
• 年卷期：v.57,no.1(January 12, 2012)
• ISSN：1520-5134

文摘

A new universal method was proposed for the prediction of properties of organic compounds, such as critical properties, normal boiling point, and the enthalpy of vaporization. In this study, the positional distributive contribution method is further extended for the prediction of the acentric factor 蠅 of a variety of pure organic compounds. Comparison results between experimental and calculated data indicate that the new model could provide very satisfactory results. The overall average absolute error for the 蠅 prediction of 477 organic compounds is 0.0252 with 5.72 % mean absolute relative deviation, which is compared to 0.0569 and 14.58 % with the Constantinou and Gani method. Also, a good prediction of the proposed method shown in our previous works and this work suggests that it is possible to use the same universal formula to predict not only T_c, P_c, V_c, Z_c, T_b, T_m, and 螖_vapH_b but also 蠅 of organic compounds, which further demonstrates the universality, stability, and accuracy of our proposed method.