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Authors: HOSSEIN HOSSEINI, FATEMEH SHAFIEI.
DOI: https://doi.org/10.24193/subbchem.2017.2.23
Published Online: 2017-06-20
Published Print: 2017-06-30
VIEW PDF: ENTROPY PREDICTION OF BENZENE DERIVATIVES USING TOPOLOGICAL INDICES
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.
Keywords: Topological indices; benzene derivatives; QSPR; MLR method.
