Abstract
Topological indices for describing organic compounds with multiple bonds and heteroatoms are treated. The Schultz indices (including modified ones) and the connectivity indices of various types are calculated for saturated alkenes and alcohols. The discriminating ability of the indices and their applicability for structure-property correlations are examined. Various functions approximating the property-index correlations are tested using regression analysis. The Schultz and connectivity indices possess nearly the same correlation ability, as shown by reference to formation enthalpy, molar volume, evaporation heat, and boiling temperature. They may be effectively used for calculating and predicting the physicochemical properties of the title compounds.
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Additional information
Tver State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 3, pp. 493–499, May–June, 1998.
This work was supported by RFFR grant No. 96-03-32384.
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Malysheva, Y.A., Papulov, Y.G., Vinogradova, M.G. et al. Structure and properties of organic molecules. 2. Graph-theoretical study of alkenes and alcohols. J Struct Chem 39, 401–406 (1998). https://doi.org/10.1007/BF02873649
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DOI: https://doi.org/10.1007/BF02873649