Naslov
Distance indices and their hypercounterparts: intercorrelation and use in the structure-property modeling

Autori
Trinajstić, Nenad ; Nikolić, Sonja ; Subhash, C. Basak ; Istvan, Lukovits

Izvornik
SAR and QSAR in environmental research 12 (2001); 31-54

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
structure-property modeling; distance indices; hypercounterparts of distance indices

Sažetak
Intercorrelation between the Wiener index, hyper-Wiener index, Harary index, hyper-Harary index, detour index and hyper-detour index is studied on three sets of branched and unbranched alkanes and cycloalkanes with up to eight carbon atoms. First set (S-39) contains all alkanes from ethane to octane (39 molecules), the second set (S-139) 139 cyclic hydrocarbons from cyclopropane to branched and unbranched polycyclic octanes and the third set (S-178) is a combination of the first two sets (178 molecules). It is found that the pairs of distance indices and the corresponding hyper-counterparts are highly intercorrelated for all three sets. The use of the distance indices of both kinds in structure-boiling point modeling was analyzed. Distance indices and hyper-distance indices do not lead to particularly good models for any of the three sets. When used as composite indices they give much-improved models. However, they are most useful when combined with such indices as the number of carbon atoms in a hydrocarbon, Hosoya Z index and/or total walk count index. The following standard errors of estimate are obtained for the best models based on the combination of descriptors: 2.10C (S-39), 4.40C (S-139) and 4.10C (S-178). They compare favorably with the related models in the literature.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA