Structure and properties of organic molecules. 1. Three-dimensional topological indices of alkanes

Autor:	V. M. Smolyakov, M. G. Vinogradova, Yu. A. Malysheva, Yu. G. Papulov, A. B. Botov
Rok vydání:	1998
Předmět:	Materials science Logarithm Enthalpy Evaporation Thermodynamics Regression analysis Topology Exponential function Inorganic Chemistry Boiling point Molar volume Quadratic equation Materials Chemistry Physical and Theoretical Chemistry
Zdroj:	Journal of Structural Chemistry. 39:393-400
ISSN:	1573-8779 0022-4766
DOI:	10.1007/bf02873648
Popis:	The Winer and Schultz three-dimensional topological indices of alkanes are considered and compared with ordinary two-dimensional indices. Methods of index design and details of calculations are discussed. Unlike two-dimensional indices, three-dimensional ones adequately reflect differences between both structural and rotational isomers. Regression analysis of property-index correlations for formation enthalpy, molar volume, evaporation heat, and boiling temperature is performed using various two- and three-parameter (linear, quadratic, exponential, logarithmic, and power) functions. The ability of three-dimensional indices to correlate with these properties is found to be as good as that of two-dimensional ones.
Databáze:	OpenAIRE
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