ENTROPY PREDICTION OF BENZENE DERIVATIVES USING TOPOLOGICAL INDICES
DOI:
https://doi.org/10.24193/subbchem.2017.2.23Keywords:
Topological indices; benzene derivatives; QSPR; MLR methodAbstract
In this study, a QSPR study relating topological indices to the entropy of 69 benzene derivatives is reported. The entropy values were calculated at HF level of theory (6-31 G basis sets) by Gussian 98. Multiple linear regression (MLR) provided good models with three to seven independent variables. The best model obtained is based on three descriptors: Randić, Wiener and Szeged topological indices.
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