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

Molecules

Sonja Nikolić¹  Ante Miliპvić¹  Nenad Trinajstić¹ 

[1] The Rugjer Bošković Institute, Bijenička 54, P.O.B. 180, HR-10002 Zagreb, Croatia

关键词: Zagreb M₂ index;    variable Zagreb ^vM₂ index;    QSPR modeling;    benzenoid hydrocarbons;    variable connectivity index;    distance indices;   

DOI  :  10.3390/91201208

来源: mdpi

【 摘 要 】

The variable Zagreb ^vM₂ 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 ^oC) is much better than the corresponding model based on the original Zagreb M₂ index (S_fit=16.4 ^oC). Surprisingly, the model based on the variable vertex-connectivity index (S_fit=6.8 ^oC) is comparable to the model based on ^vM₂ 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 ^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 S_fit=5 ^oC, though the four-descriptor model contaning ^vM₂ index is only slightly inferior (S_fit=5.3 ^oC).

【 授权许可】

Unknown   
© 2004 by MDPI (http://www.mdpi.org).