Statistical analysis of topological indices in linear phenylenes for predicting physicochemical properties using algorithms
Rongbing Huang, Muhammad Nawaz Naeem, Muhammad Kamran Siddiqui, Abdul Rauf, Muhammad Usman Rashid, Mustafa Ahmed Ali · Scientific Reports · 2024
QSPR mathematically links physicochemical properties with the structure of a molecule. The physicochemical properties of chemical molecules can be predicted using topological indices. It is an effective method for eliminating costly and time-consuming laboratory tests. We established a QSPR between mev-degree and mve-degree-based indices and the physical properties of benzenoid hydrocarbons. To compute these indices, we designed a program using Maple software and the correlation between indices and physical properties was developed using the SPSS software. Our study reveals that the mve-degree-based sum-connectivity $$(\chi ^{mve})$$ and atom bond connectivity ( $$ABC^{mve}$$ ) index, mev-degree-based Randić ( $$R^{mev}$$ ) and Zagreb ( $$M^{mev}$$ ) index are the three most significant parameters and have good prediction ability for the physicochemical properties. We examined that $$R^{mev}$$ predicts the molar refractivity and boiling point, $${\chi }^{mve}$$ predicts the LogP and enthalpy, $$ABC^{mve}$$ predicts the molecular weight, $$M^{mev}$$ predicts the Gibb’s energy, Pie-electron energy and Henry’s law. Moreover, we computed the indices for the linear [n]-phenylen.