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|Title:||An atom-bond connectivity index: Modelling the enthalpy of formation of alkanes|
|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.|
|Appears in Collections:||IJC-A Vol.37A(10) [October 1998]|
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