Mathematical Properties of a Novel Graph-Theoretic Irregularity Index with Potential Applicability in QSPR Modeling

Irregularity indices are graph-theoretic parameters designed to quantify the irregularity in a graph. In this paper, we study practical applicability of QSPR modeling physicochemical and quantum-theoretic properties compounds. Our comparative testing shows that recently introduced IRA index has significant priority over other indices. particular, show correlation potential with certain such as enthalpy formation, boiling point, π-electron energies is significant. suggests regression models aforementioned characteristics strong curve fitting are, fact, linear. Considering motivation, was studied further, provide analytically explicit expressions for graph operations compositions. We conclude paper by reporting conclusions, implications, limitations, future scope current study.