Email this article Graph theory in structure–property correlations
- Authors: Vinogradova M.G.1, Fedina Y.A.1, Papulov Y.G.1
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Affiliations:
- Tver’ State University
- Issue: Vol 90, No 2 (2016)
- Pages: 411-416
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/167764
- DOI: https://doi.org/10.1134/S0036024416020345
- ID: 167764
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Abstract
The possibilities of the theoretical graph approach to the construction and interpretation of additive schemes for calculation and prediction are discussed. Working formulas are derived for calculating the thermodynamic properties of alkanes and their substitutes. The obtained algorithms are used to calculate thermodynamic properties of chloroalkanes that correspond to experimental values.
About the authors
M. G. Vinogradova
Tver’ State University
Author for correspondence.
Email: mgvinog@mail.ru
Russian Federation, Tver’, 170100
Yu. A. Fedina
Tver’ State University
Email: mgvinog@mail.ru
Russian Federation, Tver’, 170100
Yu. G. Papulov
Tver’ State University
Email: mgvinog@mail.ru
Russian Federation, Tver’, 170100
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