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Quantitative Structure–Property Relationship (QSPR) models play a crucial role in predicting the chemical and physical characteristics of molecules.
This study introduces Zagreb rho indices derived from graph theory to assess the physico-chemical properties of benzenes. The rho degree of vertices in connected graphs was formulated and used to compute these indices.
Strong correlations (R> 0.94) were observed between Zagreb rho indices and various molecular properties such as boiling point, molecular weight, and electron energy.
The findings demonstrate that Zagreb rho indices can serve as reliable predictors within QSPR frameworks, offering structural sensitivity and outperforming traditional topological indices in several aspects.
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