Face-degree and reverse-degree topological indices for quantitative structure property predictions of benzenoid hydrocarbonsMicheal Arockiaraj, Thirsha Rajendran, and Krishnan Balasubramanian Department of Mathematics, Loyola College, Chennai, India
E-mail: marockiaraj@gmail.com Received: 13 June 2025 Accepted: 21 September 2025 Abstract: Benzenoid hydrocarbons, ubiquitous members of polycyclic aromatic hydrocarbons, are of significant interest because of their applications in various fields, ranging from toxicological to environmental science. The intriguing nature of aromaticity combined with its importance in predictive carcinogenicity models has created a compelling need for the development of quantitative models for predicting its physicochemical properties. This study introduces topological indices that consider the faces of molecular structures, their associated bond degrees, and generalized reverse degrees. By incorporating these parameters, we aim to develop a newer approach for the prediction of molecular properties by taking into peripheral structural features of the molecular structures composed of benzene rings. We have developed QSPR models using the face indices using a dataset of 79 benzenoid hydrocarbons to predict key physicochemical properties, including boiling points, flash points, retention indices, polarizabilities, heat capacities, enthalpies of vaporization, molar refraction indices, and log P. Furthermore, we validated these models using the leave-one-out cross-validation method, demonstrating strong linear correlations with the studied properties. We also point out that the intriguing face index reported in the literature is the same as a particular case of degree-based indices. Keywords: Graph faces; Degree and reverse-degree face indices; QSPR studies; Physicochemical properties. Full paper is available at www.springerlink.com. DOI: 10.1007/s11696-025-04399-5
Chemical Papers 80 (1) 377–402 (2026) |
Monday, April 27, 2026 
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