Study on QSPR method for theoretical calculation of heat of formation for some organic compounds

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.