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Comparability graphs and molecular properties III. C9 and C10 alkanes†
D. Bonchev,
V. Kamenska,
O. Mekenyan,
D. Bonchev
Higher School of Chemical Technology, Burgas 8010, Bulgaria
Search for more papers by this authorV. Kamenska
Higher School of Chemical Technology, Burgas 8010, Bulgaria
Search for more papers by this authorO. Mekenyan
Higher School of Chemical Technology, Burgas 8010, Bulgaria
Search for more papers by this authorD. Bonchev,
V. Kamenska,
O. Mekenyan,
D. Bonchev
Higher School of Chemical Technology, Burgas 8010, Bulgaria
Search for more papers by this authorV. Kamenska
Higher School of Chemical Technology, Burgas 8010, Bulgaria
Search for more papers by this authorO. Mekenyan
Higher School of Chemical Technology, Burgas 8010, Bulgaria
Search for more papers by this author†
Refs. 1 and 2 for Parts I and II of this series.
Abstract
The graph-theoretical approach recently developed for comparing and ordering isomeric chemical compounds is extended and applied to the calculation of various molecular properties of C9 and C10 alkanes (critical densities, volumes, and pressures; heats and entropies of vaporization; standard entropies in liquid and gas state). The key to the approach is in specifying subsets of comparable isomers which are located in the same paths in the so-called comparability graphs. Optimized samples for structure-property correlations are thus obtained.
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