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<p>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.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年2月13日

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

摘要

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.