Naslov
On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons

Autori
Nikolić, Sonja ; Miličević, Ante ; Trinajstić, Nenad ; Jurić, Albin

Izvornik
Molecules (1420-3049) 9 (2004), 12; 1208-1221

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

Ključne riječi
Zagreb M2 index ; variable Zagreb vM2 index ; QSPR modeling ; benzenoid

Sažetak
The variable Zagreb vM2 index is introduced and applied to the structureboiling point modeling of benzenoid hydrocarbons. The linear model obtained (the standard error of estimate for the fit model Sfit=6.8 oC) is much better than the corresponding model based on the original Zagreb M2 index (Sfit=16.4 oC). Surprisingly, the model based on the variable vertex-connectivity index (Sfit=6.8 oC) is comparable to the model based on vM2 index. A comparative study with models based on the vertexconnectivity index, edge-connectivity index and several distance indices favours models based on the variable Zagreb vM2 index and variable vertex-connectivity index. However, the multivariate regression with two-, three- and four-descriptors gives improved models, the best being the model with four-descriptors (but vM2 index is not among them) with Sfit=5 oC, though the four-descriptor model contaning vM2 index is only slightly inferior (Sfit=5.3 oC).

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA