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
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
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