On Computation of Entropy Measures and Their Statistical Analysis for Complex Benzene Systems

Wang X., Hanif M. F., Mahmood H., Manzoor S., Siddiqui M. K., Cancan M.

POLYCYCLIC AROMATIC COMPOUNDS, vol.43, no.9, pp.7754-7768, 2023 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 43 Issue: 9
  • Publication Date: 2023
  • Doi Number: 10.1080/10406638.2022.2139734
  • Journal Name: POLYCYCLIC AROMATIC COMPOUNDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, CAB Abstracts, Chemical Abstracts Core, Communication Abstracts, Food Science & Technology Abstracts, Metadex, Pollution Abstracts, Veterinary Science Database, Civil Engineering Abstracts
  • Page Numbers: pp.7754-7768
  • Keywords: QSPR, neighborhood version of entropy, organic compounds, REGION DIOL-EPOXIDES, ANTHRACENE-DERIVATIVES, TOPOLOGICAL INDEXES, MOLECULAR-STRUCTURE, NEIGHBORHOOD DEGREE, CRYSTAL-STRUCTURE, RING DERIVATIVES, CERIA OXIDE, PYRENE, DIBENZO(A,H)PYRENE
  • Van Yüzüncü Yıl University Affiliated: Yes

Abstract

Benzene is aromatic organic compound having six membered ring. Molecular studies provide evidence of presence of three alternative double bond providing exceptional stability to the molecule. Being basic unit of organic chemicals, benzene is widely used in pharmaceuticals, rubber, pesticides, dyes, lubricants, explosives and additives. Benzene derivatives are used in production of dyes, deodorants, pesticides, organic solvents, dispersants, plasticizers, and drugs. Keeping in view the extensive applications of benzene derivatives, we made use of QSPR analysis for predicting the multiple chemical and physical properties of organic compounds. By using SPSS software, correlation between newly introduced entropies and the Physico-chemical properties of benzene derivatives is examined. Our acquired consequences demonstrated that two physical properties of chemical structures, ie Boiling Point and enthalpy can be best predicted from the fifth ND entropy, and the other two properties namely Pie-electron Energy and molecular weight predicted from the neighborhood version of redefined first Zagreb entropy and neighborhood version of redefined second Zagreb entropy, respectively.