Relationship between Standard Enthalpies/Entropies of Formation and Topological Structural Characteristics for Saturated Hydrocarbons

QSPR models are proposed that satisfactorily describe the relationships between standard enthalpies/ entropies of formation and topological indices in the form of Wiener and Randić indices and the sum of the squares of the eigenvalues from the adjacency matrix of a molecular graph. The models can be...

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Veröffentlicht in:	Russian Journal of Physical Chemistry A 2018-03, Vol.92 (3), p.401-406
Hauptverfasser:	Dolomatov, M. Yu, Aubekerov, T. M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Thermodynamics and Thermochemistry Chemistry Chemistry and Materials Science Eigenvalues Enthalpy Hydrocarbons Physical Chemistry
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	QSPR models are proposed that satisfactorily describe the relationships between standard enthalpies/ entropies of formation and topological indices in the form of Wiener and Randić indices and the sum of the squares of the eigenvalues from the adjacency matrix of a molecular graph. The models can be recommended for use in scientific and engineering calculations of thermodynamic functions.
ISSN:	0036-0244 1531-863X
DOI:	10.1134/S0036024418030068