Computation of Upper Flash Point of Chemical Compounds Using a Chemical Structure-Based Model

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• 作者：Farhad Gharagheizi ; Poorandokht Ilani-Kashkouli ; Seyyed Alireza Mirkhani ; Amir H. Mohammadi
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2012
• 出版时间：April 4, 2012
• 年：2012
• 卷：51
• 期：13
• 页码：5103-5107
• 全文大小：247K
• 年卷期：v.51,no.13(April 4, 2012)
• ISSN：1520-5045

文摘

In this communication, a quantitative structure鈥損roperty relationship (QSPR) is presented for an estimation of the upper flash point of pure compounds. The model is a multilinear equation that has eight parameters. All the parameters are solely computed based on chemical structure. To develop this model, more than 3000 parameters were evaluated using the Genetic Algorithm Multivariate Linear Regression (GA-MLR) method to select the most statistically effective ones. The maximum average absolute relative deviation (mARD), ARD, squared correlation coefficient, and root mean squares of error of the model from database (DIPPR 801) values for 1294 pure compounds are 25.76%, 3.56%, 0.95, and 17.42 K, respectively.