Prediction of Standard Enthalpy of Formation by a QSPR Model
Ali Vatani, Mehdi Mehrpooya, Farhad Gharagheizi · International Journal of Molecular Sciences · 2007
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.