A Modified Group Contribution Method for Accurate Prediction of Flash Points of Pure Organic Compounds

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• 作者：A. Alibakhshi ; H. Mirshahvaland ; S. Alibakhshi
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2015
• 出版时间：November 11, 2015
• 年：2015
• 卷：54
• 期：44
• 页码：11230-11235
• 全文大小：281K
• ISSN：1520-5045

文摘

Flash point is one of the most widely used properties in the risk assessment and safe design of process industries. In the current work, we have presented a novel and accurate model to predict the flash points of pure organic compounds from diverse families. The proposed model is a linear correlation between the flash point, normal boiling point, and 42 predefined functional groups constituting the molecule. Evaluation of the model through a data set of 1533 pure organic compounds shows an average absolute deviation, an average absolute relative error, and a correlation coefficient of 5.83, 1.61, and 0.992, respectively. Comparing the results of the present study with other works shows that the model proposed in this work is among the most accurate and reliable ones to date.