Predicting the entropy of benzene derivatives Using Topological Indices and Quantitative Structure Property Relationship

Topological indices are digital values that are assigned based on chemical composition. Thesevalues are purported to correlate chemical structures with various chemical and physical properties. They havebeen successfully used to construct effective and useful mathematical methods to establish clear relationshipsbetween structural data and the physicochemical properties of these materials.In this study, a QSPR study relating topological indices to the entropy of 113 benzene derivatives is reported.The entropy values were calculated at HF level of theory (6-31 G basis sets) by Gussian 98. Multiple linearregression (MLR) provided good models with three to seven independent variables. The best model obtained isbased on three descriptors: Randić, Wiener and Szeged topological indices, with values of the correlationcoefficient(r=0.927), the standard error (s= 16.430J/mol) and the adjusted correlation coefficient was calculatedas 0.859.

Keywords:

Topological indices , benzene derivatives , QSPR , MLR method