Prediction of Standard Enthalpy of Formation by a QSPR Model

International Journal of Molecular Sciences

Ali Vatani²  Mehdi Mehrpooya¹ 

[1] id="af1-ijms-08-00407">Department of Chemical Engineering, Faculty of Engineering, University of Tehran, P.O.Box: 11365-4563, Tehran, Ira

关键词: QSPR;    Enthalpy of formation;    GA-MLR;   

DOI  :  10.3390/i8050407

来源: mdpi

【 摘 要 】

The standard enthalpy of formation of 1115 compounds from all chemical groups, were predicted using genetic algorithm-based multivariate linear regression (GA-MLR). The obtained multivariate linear five descriptors model by GA-MLR has correlation coefficient (R² = 0.9830). All molecular descriptors which have entered in this model are calculated from chemical structure of any molecule. As a result, application of this model for any compound is easy and accurate.

【 授权许可】

Unknown   
© 2007 by MDPI