Quantitative structure–property relationship study of standard formation enthalpies of acyclic alkanes using atom-type-based AI topological indices》.pdf

Arabian Journal of Chemistry (2013) xxx, xxx–xxx King Saud University Arabian Journal of Chemistry .sa ORIGINAL ARTICLE Quantitative structure–property relationship study of standard formation enthalpies of acyclic alkanes using atom-type-based AI topological indices Fariba Safa a,*, Melody Yekta b a Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran b Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box 1914, Rasht, Iran Received 23 February 2013; accepted 16 November 2013 KEYWORDS Abstract A quantitative structure–property relationship (QSPR) study was performed for predic- Quantitative structure– tion of enthalpies of 134 acyclic alkanes using modified Xu (mXu) index and atom-type-based AI property relationship; topological indices. At first, a simple linear regression model was developed using mXu index alone Standard formation and the statistics were R2 = 0.947, F = 2335 and standard error of 1.00. The results showed that enthalpy; combination of the atom-type-based AI topological indices and mXu index can produce significant Acyclic alkanes; improvement in the statistical quality of the model, especially the decrease in the standard error was Atom-type-based topological 33% relative to the simple linear model. The final model was validated to be statistically significant indices; and reliable using external validation technique. External validation was performed by dividing the Multiple linear regression entire d