On use of the variable Zagreb vM2 index in QSPR: boiling points of benzenoid hydrocarbons.
The variable Zagreb (v)M(2) index is introduced and applied to the structure-boiling point modeling of benzenoid hydrocarbons. The linear model obtained (the standard error of estimate for the fit model S(fit)=6.8 degrees C) is much better than the corresponding model based on the original Zagreb M2 index (S(fit)=16.4 degrees C). Surprisingly,the model based on the variable vertex-connectivity index (S(fit)=6.8 degrees C) is comparable to the model based on (v)M2 index. A comparative study with models based on the vertex-connectivity index, edge-connectivity index and several distance indices favours models based on the variable Zagreb (v)M2 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 (v)M2 index is not among them) with S(fit)=5 degrees C, though the four-descriptor model contaning (v)M2 index is only slightly inferior (S(fit)=5.3 degrees C).
Nikolić
Sonja
S
The Rugjer Bosković Institute, Bijenicka 54, P.O.B. 180, HR-10002 Zagreb, Croatia. sonja@irb.hr
Milicević
Ante
A
Trinajstić
Nenad
N
Jurić
Albin
A
D001555:Benzene Derivatives / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D009626:Terminology as Topic; D044366:Transition Temperature
D001555:Benzene Derivatives