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RESEARCH ARTICLE
Contents Vol 62(4)

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

Farhad Gharagheizi A B C
+ Author Affiliations
- Author Affiliations

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

Australian Journal of Chemistry 62(4) 376-381 https://doi.org/10.1071/CH08522
Submitted: 27 November 2008  Accepted: 16 January 2009   Published: 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 ΔHfo of pure compounds.


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