Statistical analysis of topological indices in linear phenylenes for predicting physicochemical properties using algorithms

• Published in: Scientific reports 2024-08, Vol.14 (1), p.19282-17
• Main Authors: Huang, Rongbing, Naeem, Muhammad, Siddiqui, Muhammad Kamran, Rauf, Abdul, Rashid, Muhammad Usman, Ali, Mustafa Ahmed
• Format: Article
• Language: English
• Subjects: 639/638/440; 639/705/1041; Humanities and Social Sciences; Laboratory tests; Linear [n]-phenylen; Molecular weight; multidisciplinary; Multiplicative Ev-degree; Multiplicative Ve-degree; Physical properties; Physicochemical properties; QSPR; Refractivity; Science; Science (multidisciplinary); Statistical analysis; Topological indices
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-024-70187-y

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 ( χ mve ) and atom bond connectivity ( A B C 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, χ mve predicts the LogP and enthalpy, A B C 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.