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Variable Connectivity Index as a Tool for Modeling Structure-Property Relationships
National Institute of Chemistry, Ljubljana, Slovenia and 3225 Kingman Rd. Ames, IA 50014, USA
Department of Chemistry and Chemical Technology, The University of Ljubljana, 1000 Ljubljana, Aškerčeva 5, Slovenia
Natural Resources Research Institute, 5013 Miller Trunk Hwy, Duluth, MN, USA
* Author to whom correspondence should be addressed.
Received: 2 July 2004; Accepted: 14 October 2004 / Published: 31 December 2004
Abstract: We report on the calculation of normal boiling points for a series of n = 58 aliphatic alcohols using the variable connectivity index in which variables x and y are used to modify the weights on carbon (x) and oxygen atoms (y) in molecular graphs, respectively. The optimal regressions are found for x = 0.80 and y = -0.90. Comparison is made with available regressions on the same data reported previously in the literature. A refinement of the model was considered by introducing different weights for primary, secondary, tertiary, and quaternary carbon atoms. The standard error in the case of the normal boiling points of alcohols was slightly reduced with optimal weights for different carbon atoms from s = 4.1°C (when all carbon atoms were treated as alike) to s = 3.9 °C.
Keywords: Flexible molecular descriptors; Variable connectivity index; Aliphatic alcohols; Normal boiling points.
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MDPI and ACS Style
Randić, M.; Pompe, M.; Mills, D.; Basak, S.C. Variable Connectivity Index as a Tool for Modeling Structure-Property Relationships. Molecules 2004, 9, 1177-1193.
Randić M, Pompe M, Mills D, Basak SC. Variable Connectivity Index as a Tool for Modeling Structure-Property Relationships. Molecules. 2004; 9(12):1177-1193.
Randić, Milan; Pompe, Matevž; Mills, Denise; Basak, Subhash C. 2004. "Variable Connectivity Index as a Tool for Modeling Structure-Property Relationships." Molecules 9, no. 12: 1177-1193.