Topological models for prediction of heat of decomposition of urea inclusion compounds containing aliphatic endocytes

Abstract

Correlation between the heat of decomposition of urea inclusion compounds containing aliphatic compounds and molecular descriptors has been investigated. Molecular connectivity index, an adjacency-based topological descriptor, Wiener’s index—a distance-based topological descriptor and eccentric connectivity index—an adjacency-cum-distance based topological descriptor were employed for the present study. A dataset comprising of 44 aliphatic compounds of diverse nature was selected for the present investigation. Values of all the three topological indices for all the compounds constituting the dataset were computed using an in-house computer program. Subsequently, suitable mathematical models were developed for prediction of heat of decomposition of urea inclusion compounds using these descriptors. Retrofit analysis of the models indicated that the model based on molecular connectivity index yielded the best statistical parameters and is indeed suitable for estimation of the heat of decomposition of urea inclusion compounds (r ∼ 0.94). The results were internally cross-validated by leave-one-out procedure.