New invariants of weighted graphs for calculating the critical properties of freons View Full Text


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Article Info

DATE

2015-11-05

AUTHORS

Yu. A. Kruglyak, I. V. Peredunova

ABSTRACT

A new approach to structure–property problems using new invariants of fully weighted graphs to provide a quantitative description of the critical properties of freons is proposed. A general principle for constructing topological invariants of fully weighted graphs for structure–property correlations is formulated. Two new invariants are proposed and used to calculate critical properties of freons of the methane, ethane, and propane series. It is shown that unlike all other known incremental methods, the proposed approach does not require the use of experimental data or calibrations to calculate critical properties. It ensures a statistically reliable linear dependence of all critical properties of freons on the value of the matching index for our corresponding molecular graph. Over 2.5 thousand previously unknown values of the critical properties of lower freons are calculated. More... »

PAGES

2159-2173

References to SciGraph publications

  • 1984-08. Correlations between topological features and physicochemical properties of molecules in JOURNAL OF CHEMICAL SCIENCES
  • 1979-12. Chemical graphs in THEORETICAL CHEMISTRY ACCOUNTS
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1134/s0036024415120171

    DOI

    http://dx.doi.org/10.1134/s0036024415120171

    DIMENSIONS

    https://app.dimensions.ai/details/publication/pub.1042179294


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