Prediction of the Flash Point Temperature of Organic Compounds with the Positional Distributive Contribution Method

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• 作者：Qingzhu Jia ; Qiang Wang ; Peisheng Ma ; Shuqian Xia ; Fangyou Yan ; Hongmei Tang
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2012
• 出版时间：December 13, 2012
• 年：2012
• 卷：57
• 期：12
• 页码：3357-3367
• 全文大小：253K
• 年卷期：v.57,no.12(December 13, 2012)
• ISSN：1520-5134

文摘

A new universal method to predict the properties of organic compounds named as the positional distributive contribution method has recently been proposed by our group, which has successfully been used for the prediction of critical properties (T_c, P_c, V_c, Z_c), normal boiling point (T_b), normal melting point (T_m), enthalpy of vaporization at the normal boiling point (螖_vapH_b), and acentric factor (蠅). In the following study, the positional distributive contribution method is further extended for the prediction of the flash-point (FP) temperature of various pure organic compounds. Comparison results between experimental and predicted data provide very satisfactory results. The overall average absolute difference (AAD) for the FP prediction of 287 organic compounds is 3.77 K, and the overall average relative deviation (ARD) is 1.16 %. However, Stefanis, Constantinou, and Panayiotou鈥檚 second-order group contribution (SCP-GC) method for the prediction of FP temperature of 287 organic compounds leads to the AAD and ARD of 14.16 K and 4.64 %, respectively. In addition, 342 organics missing experimental flash-point data are predicted via the presented procedure. More importantly, the good prediction capability of the proposed method shown in our previous works and this work suggests that it could be realized to use the same universal framework to predict not only T_c, P_c, V_c, Z_c, T_b, T_m, 螖_vapH_b, and 蠅, but also the FP of organic compounds containing various functional groups, which further demonstrates the universality and stability of our proposed method.