| Abstract: | 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.
Tver State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 3, pp. 484–492, May–June, 1998.
This work was supported by RFFR grant No. 96-03-32384. |
