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Title: An atom-bond connectivity index: Modelling the enthalpy of formation of alkanes
Authors: Estrada, Ernesto
Torres, Luis
Rodriguez, Lissette
Gutman, Ivan
Issue Date: Oct-1998
Publisher: NISCAIR-CSIR, India
Abstract: The atom-bond connectivity index (ABC), a novel graph theoretical invariant, based on the connectivity between atoms and bonds in a molecule, is proposed. This structure-descriptor is computed from the vertex and edge degrees, but in contrast to the original connectivity index of Randic - ABC does not reflect the extent of branching of the molecule. ABC is used to describe the heats of formation of alkanes, resulting in a good quantitative structure-property relationship (QSPR) model ( r = 0.9970). The model is interpreted in such a manner that the intercept and slope of the regression equation have a physical meaning.
Page(s): 849-855
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.37A(10) [October 1998]

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