Qspr Evaluation of Thermodynamic Properties of Acyclic and Aromatic Compounds

Science Direct Working Paper No S1574-0331(04)70855-3

10 Pages Posted: 23 May 2017 Last revised: 30 Dec 2017

See all articles by Pablo Duchowicz

Pablo Duchowicz

Universidad Nacional de La Plata - Departamento de Quimica

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

AN Pankratov

Chernyshevskii Saratov State University - Department of Chemistry

Date Written: July 2002

Abstract

A QSPR study of three fundamental thermodynamic parameters for a representative set of acyclic and aromatic compounds is made on the basis of rather simple topological descriptors. Results are quite satisfactory and they demonstrate the convenience to take into account fundamental concepts on molecular structure, such as atoms and chemical bonds. Numerical comparisons are performed with respect to previous results derived semiempirical all-valence MNDO, AM1 and PM3 molecular orbital methods. Some possible further extensions of the present procedure are pointed out.

Keywords: Thermodynamics, Acyclic and aromatic compounds, QSPR theory, Molecular descriptors, Gibbs free energy, Enthalpy of formation, Entropy

Suggested Citation

Duchowicz, Pablo and Castro, Eduardo Alberto and Pankratov, AN, Qspr Evaluation of Thermodynamic Properties of Acyclic and Aromatic Compounds (July 2002). Science Direct Working Paper No S1574-0331(04)70855-3, Available at SSRN: https://ssrn.com/abstract=2969630

Pablo Duchowicz

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

AN Pankratov

Chernyshevskii Saratov State University - Department of Chemistry

83 Astrakhanskaya Street
Saratov, 410026
Russia

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