Determination of the normal boiling point of chemical compounds using a quantitative structure-property relationship strategy: Application to a very large dataset

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• 作者：Farhad Gharagheizi ; Seyyed Alireza Mirkhani ; Poor ; okht Ilani-Kashkouli ; Amir H. Mohammadi ; Deresh Ramjugernath ; Dominique Richon
• 关键词：Normal boiling points ; QSPR ; Sequential forward search ; ANN ; Very large database
• 刊名：Fluid Phase Equilibria
• 出版年：2013
• 出版时间：25 September, 2013
• 年：2013
• 卷：354
• 期：Complete
• 页码：250-258
• 全文大小：1751 K

文摘

In this work, the quantitative structure-property relationship (QSPR) strategy is applied to predict the normal boiling point (NBP) of pure chemical compounds. In order to propose a comprehensive, reliable, and predictive model, a large dataset of 17,768 pure chemical compounds was exploited. The sequential search mathematical method has been observed to be the only viable search method capable for selection of appropriate model parameters (molecular descriptors) with regard to a data set as large as is used in this study. To develop the model, a three-layer feed forward artificial neural network has been optimized using the Levenberg-Marquardt (LM) optimization strategy. Using this dedicated strategy, satisfactory results were obtained and are quantified by the following statistical parameters: average absolute relative deviations of the predicted properties from existing literature values: 3.2 % , and squared correlation coefficient: 0.94.