QSPR Study on Benzene Derivatives to Some Physico-Chemical Properties by Using Topological Indices

Pashm Forush, M.; Shafiei, F.; Dialamehpour, F.

doi:10.22052/ijmc.2016.12410

QSPR Study on Benzene Derivatives to Some Physico-Chemical Properties by Using Topological Indices

Document Type : Research Paper

Authors

Islamic Azad Univ

10.22052/ijmc.2016.12410

Abstract

QSPR study on benzene derivatives have been made using recently introduced topological methodology. In this study the relationship between the Randic' (x'), Balaban (J), Szeged (Sz),Harary (H), Wiener (W), HyperWiener and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of benzene derivatives is represented. Physicochemical properties are taken from the quantum mechanics methodology with HF level using the ab initio 6-31G basis sets. The multiple linear regressions (MLR) and back ward methods (with significant at the 0.05 level) were employed to give the QSPR models. The satisfactory obtained results show that combining the two descriptors (Sz, HW) are useful topological descriptors for predicted (CV) and (S) of the 45 benzene derivatives. The training set models established by MLR method have not good correlation of (Eth), which means QSPR models could not predict the thermal energy of compounds.

Keywords