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Prediction of Standard Enthalpy of Formation by a QSPR Model
Department of Chemical Engineering, Faculty of Engineering, University of Tehran, P.O.Box: 11365-4563, Tehran, Iran
* Author to whom correspondence should be addressed.
Received: 1 March 2007; Accepted: 27 March 2007 / Published: 22 May 2007
Abstract: The standard enthalpy of formation of 1115 compounds from all chemicalgroups, were predicted using genetic algorithm-based multivariate linear regression (GA-MLR). The obtained multivariate linear five descriptors model by GA-MLR has correlationcoefficient ( R 2 = 0.9830 ). All molecular descriptors which have entered in this model arecalculated from chemical structure of any molecule. As a result, application of this modelfor any compound is easy and accurate.
Keywords: QSPR; Enthalpy of formation; GA-MLR.
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MDPI and ACS Style
Vatani, A.; Mehrpooya, M.; Gharagheizi, F. Prediction of Standard Enthalpy of Formation by a QSPR Model. Int. J. Mol. Sci. 2007, 8, 407-432.
Vatani A, Mehrpooya M, Gharagheizi F. Prediction of Standard Enthalpy of Formation by a QSPR Model. International Journal of Molecular Sciences. 2007; 8(5):407-432.
Vatani, Ali; Mehrpooya, Mehdi; Gharagheizi, Farhad. 2007. "Prediction of Standard Enthalpy of Formation by a QSPR Model." Int. J. Mol. Sci. 8, no. 5: 407-432.