Prediction of the Standard Enthalpy of Formation of Pure Compounds Using Molecular Structure

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Contents Vol 62(4)

doi:10.1071/CH08522

Prediction of the Standard Enthalpy of Formation of Pure Compounds Using Molecular Structure

Farhad Gharagheizi

^A Department of Chemical Engineering, Faculty of Engineering, University of Tehran, PO Box 11365-4563, Tehran, Iran.
^B Department of Chemical Engineering, Medicinal Plants and Drugs Research Institute, Shahid Beheshti University, Evin, Tehran, Iran.
^C Corresponding author. Email: fghara@ut.ac.ir; fghara@gmail.com





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Australian Journal of Chemistry 62(4) 376–381 http://dx.doi.org/10.1071/CH08522
Submitted: 27 November 2008 Accepted: 16 January 2009 Published online: 24 April 2009

Abstract

A predictive approach has been presented to calculate the standard enthalpy of formation of pure compounds based on a quantitative structure–property relationship technique. A large number (1692) of pure compounds were used in this study. A genetic algorithm based on multivariate linear regression was used to subset variable selection. Using the selected molecular descriptors an optimized feed forward neural network was presented to predict the ΔH_f^o of pure compounds.