Assessing the effectiveness of Vertex- and Edge-Degree-Based Topological Indices for Modeling Physical Properties of Mononuclear Aromatic Hydrocarbons

There are many physical properties of mononuclear aromatic hydrocarbons (MAHs) are primarily governed by their environmental behavior, which affects their stability and activity with themselves or with other biological and environmental systems. This study revealed the predictive potential of topological indices (TIs) based on vertex and edge degrees, within the framework of finding the quantitative relationship between their general structure and their properties. It also aims to determine their physical properties, such as molecular weight, boiling point, melting point, flash point, density, molar volume, and vapor pressure for specific MAH compounds (MAHCs). The results obtained indicate that TIs such as the first and second Zagreb indices and the reduced Zagreb index, the hyper Zagreb index, and the forgotten index show a strong correlation with specific physical properties, supported by important statistical measures such as their symbolic correlation coefficients and low standard errors of estimation. These results also indicate that TIs when formulated into precise mathematical formulas, can be valuable tools for studying MAHs, from several perspectives, as required by the study.