Prediction of Dielectric Constant (?) for Phenol substituted, Using Quantitative Structure-Property Relationship (QSPR)

Sadiq M. H. Ismael*, Wisam A. Radhi and Kawkab A. Hussain
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Sadiq M. H. Ismael*: Department of Chemistry – College of Education Pure Science University of Basrah, Iraq
Wisam A. Radhi: Department of Chemistry, Polymer Research Center, University of Basrah, Iraq
Kawkab A. Hussain: Department of Chemistry – College of Education Pure Science University of Basrah, Iraq

Academic Journal of Chemistry, 2018, vol. 3, issue 8, 72-77

Abstract: Quantitative structure–property relationship (QSPR) model is explored for the prediction of dielectric constant (?) of phenol compounds. Six QSPR models for the expression of dielectric constant have been drawn up by employ the multiple regression approach. (Eqs 1-6) with the values of R2 range from 0.717-0.9061, Ra2 range from 0.7021-0.87253and the values of S range from 5.390-3.524166, while the values of F range from 45.786-27.046689. The results show excellent model by Eq 5 with high of R2, Ra2, F and minimum S by using five parameters [LogP, LUMO, HE, HOMO and D.M],was found and indicate that these parameters have important role in determining the value of dielectric constant.

Keywords: Phenol substituted; Predicted dielectric constant (?); (QSPR) model. (search for similar items in EconPapers)
Date: 2018
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