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On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons
The Rugjer Bošković Institute, Bijenička 54, P.O.B. 180, HR-10002 Zagreb, Croatia
Department of Chemistry, Agricultural Institute, HR-43260 Križevci, Croatia
* Author to whom correspondence should be addressed.
Received: 2 June 2004; in revised form: 23 August 2004 / Accepted: 25 August 2004 / Published: 31 December 2004
Abstract: The variable Zagreb vM2 index is introduced and applied to the structure-boiling point modeling of benzenoid hydrocarbons. The linear model obtained (thestandard error of estimate for the fit model Sfit=6.8 oC) is much better than thecorresponding 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 tothe model based on vM2 index. A comparative study with models based on the vertex-connectivity index, edge-connectivity index and several distance indices favours modelsbased on the variable Zagreb vM2 index and variable vertex-connectivity index.However, the multivariate regression with two-, three- and four-descriptors givesimproved models, the best being the model with four-descriptors (but vM2 index is notamong them) with Sfit=5 oC, though the four-descriptor model contaning vM2 index isonly slightly inferior (Sfit=5.3 oC).
Keywords: Zagreb M2 index; variable Zagreb vM2 index; QSPR modeling; benzenoid hydrocarbons; variable connectivity index; distance indices
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Nikolića, S.; Miličević, A.; Trinajstić, N.; Jurić, A. On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons. Molecules 2004, 9, 1208-1221.
Nikolića S, Miličević A, Trinajstić N, Jurić A. On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons. Molecules. 2004; 9(12):1208-1221.
Nikolića, Sonja; Miličević, Ante; Trinajstić, Nenad; Jurić, Albin. 2004. "On Use of the Variable Zagreb vM2 Index in QSPR: Boiling Points of Benzenoid Hydrocarbons." Molecules 9, no. 12: 1208-1221.