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

  • Chemical Thermodynamics and Thermochemistry
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Abstract

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.

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Authors and Affiliations

  1. Ufa State Oil Technical University, Ufa, 450000, Russia

    M. Yu. Dolomatov & T. M. Aubekerov

  2. Bashkir State University, Ufa, 450076, Russia

    M. Yu. Dolomatov

Authors
  1. M. Yu. Dolomatov
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  2. T. M. Aubekerov
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Correspondence to M. Yu. Dolomatov.

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Dolomatov, M.Y., Aubekerov, T.M. Relationship between Standard Enthalpies/Entropies of Formation and Topological Structural Characteristics for Saturated Hydrocarbons. Russ. J. Phys. Chem. 92, 401–406 (2018). https://doi.org/10.1134/S0036024418030068

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  • DOI: https://doi.org/10.1134/S0036024418030068

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