Work

On computing extended graph energies and their thermodynamic properties for benzenoid hydrocarbons

Year: 2025

Type: article

Abstract: In this paper, several graph-based descriptors are applied, including some extended energies, such as Sombor and Banhatti Sombor energies, for the prediction of some important thermodynamic properties of BHC. In fact, strong relationships are observed between such extended energies and many properties that include boiling point, Kovats retention index, formation enthalpy and entropy, octanol-water partition coefficient, and acentric factor. These results evidence that graph-based descriptors can be employed as a rapid and reliable tool for the prediction of thermodynamic properties. This method opens a new avenue for applications in material design, molecular stability analysis, and optimization of industrial processes.

Source: Scientific Reports

DOI: 10.1038/s41598-025-89909-x

Authors: Hafiz Muhammad Bilal, Kiran Naz, Sarfraz Ahmad, Muhammad Kamran Siddiqui, Fikre Bogale Petros

Institutions: Lahore Garrison University, COMSATS University Islamabad, Addis Ababa University

Language: English

Topic: Graph theory and applications

Subfield: Geometry and Topology

Field: Mathematics

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,690

OpenAlex ID: W4407552949

FWCI: 8.875

Cites: 16

Cited by: 5

Related to: 10