A quantitative structure–property relationship for determination of enthalpy of fusion of pure compounds
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  • 作者：Farhad Gharagheizi (1) fghara@ut.ac.ir
    Mohammad Reza Samiee Gohar (23)
    Mahsa Ghotbi Vayeghan (4)
  • 关键词：Enthalpy of fusion – QSPR – Genetic algorithm
  • 刊名：Journal of Thermal Analysis and Calorimetry
  • 出版年：2012
  • 出版时间：July 2012
  • 年：2012
  • 卷：109
  • 期：1
  • 页码：501-506
  • 全文大小：327.9 KB
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  • 作者单位：1. Saman Energy Giti Co., 3331619636 Tehran, Iran2. Department of Chemical Engineering, Sharif University of Technology, 16558-65871, Tehran, Iran3. Process Department, Sazeh Consultants Engineers, Tehran, Iran4. Department of Chemistry, Islamic Azad University, North Tehran Branch, Tehran, Iran
  • 刊物类别：Chemistry and Materials Science
  • 刊物主题：Chemistry
    Sciences
    Polymer Sciences
    Physical Chemistry
    Inorganic Chemistry
    Measurement Science and Instrumentation
  • 出版者：Akad茅miai Kiad贸, co-published with Springer Science+Business Media B.V., Formerly Kluwer Academic
  • ISSN：1572-8943
文摘
In this study, the quantitative structure–property relationship method is applied to predict the enthalpy of fusion of pure chemical compounds at their normal melting point. A genetic algorithm-based multivariate linear regression is used to select the most statistically effective molecular descriptors for evaluating this property. To propose a comprehensive and predictive model, 3,846 pure chemical compounds are investigated. The root mean square of error and the average absolute deviation of the model are equal to 2.57 kJ/mol and 9.7%.

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