On atom-bond connectivity index and its chemical applicability
İvan Gutman, Jelena Tošović, Slavko Radenković, Svetlana Marković · 2012
The present study is concerned with the atom-bond connectivity index, one of the several currently used molecular-graph-based structure descriptors, and the extent to which it can be used for (quantitative) prediction of physico-chemical properties of organic compounds. The atom-bond connectivity (ABC) index was put forward in 1998 by Estrada et al. 1 in an attempt to provide an improved version of Randic’s classic connectivity index. 2 Herein, a seemingly excellent linear correlation between the ABC index and the standard gas phase heats of formation (∆H ° f) of alkanes has been demonstrated, cf. Fig. 1, and the simple formula, Eq (1), is proposed. This work attracted little attention and has for a long time been ignored by theoretical chemists.