Abstract

Quantitative Structure – Property Relationship (QSPR) models based on molecular descriptors derived from molecular structures have been used for the prediction of heat of formation using a set of 20 organic compounds. The molecular and quantum chemical descriptors used to represent molecular structure include topological indices and constitutional descriptors. Forward stepwise regression was used to construct the QSPR models. Multiple linear regressions are utilized to construct the linear prediction model. The prediction results are in good agreement with the experimental values of these properties.

Key words: QSPR models, heat of formation, topological indices, linear regression.