Prediction of standard chemical exergy by a three descriptors QSPR model

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• 作者：Farhad Gharagheizi ; Mehdi Mehrpooya
• 关键词：Chemical exergy ; QSPR ; Genetic algorithm
• 刊名：Energy Conversion and Management
• 出版年：2007
• 出版时间：September 2007
• 年：2007
• 卷：48
• 期：9
• 页码：2453-2460
• 全文大小：145 K

文摘

A new quantitative structure–property relationship (QSPR) three parameter correlation (R² = 0.9977) of standard chemical exergy for a diverse set of 134 organic substances was developed by application of a genetic algorithm search. The descriptors are all calculated directly from the molecular structure, and the approach given is applicable, in principle, to all organic substances of regular structure. The application of the genetic algorithm in comparison with stepwise multi-variate linear regression (MLR) shows some advantages in required time for solving and in precision.