Prediction of Physicochemical Properties of Alkanes Using Multilinear QSPR Models Based on the Eccentricity Zagreb Index and V L-Index
V. H. Narendra *
Department of Mathematics, Government Science College, Chitradurga, Karnataka-577 501, India.
P. Mahalakshmi
Department of Mathematics, School of Engineering, Dayananda Sagar University, Bangaluru, Karnataka-560078, India.
*Author to whom correspondence should be addressed.
Abstract
Topological indices are important mathematical descriptors that facilitate the quantitative correlation between molecular structures and their physicochemical properties or chemical reactivity. In this study, quantitative structure–property relationship (QSPR) models are developed to predict selected physicochemical properties of alkanes using the eccentricity-based first Zagreb index and the V L-index. The relationship between the molecular structures of alkanes and these eccentricity-based topological indices is systematically analyzed through multilinear regression techniques. The obtained results indicate that the eccentricity Zagreb index and the V L-index act as reliable molecular descriptors and provide effective predictive capability for the physicochemical properties of lower alkanes. These findings demonstrate the potential applicability of eccentricity-based topological indices in QSPR modeling and molecular property prediction.
Keywords: Topological indices, Zagreb index, V L -index, eccentricity, alkanes, physical properties, structure– property relationship