Dielectric constant (ε)‎ for pentane substituted, using quantitative structure-property relationship (QSPR)‎ techniques

Abstract EN

Quantitative Structure–Property Relationship (QSPR) models based on molecular descriptors derived from molecular structures have been used for the prediction for computed the dielectric constant (ε) of pentane substituted.

QSPR model includes some Molecular descriptors, regression quality indicates that these descriptors provide valuable information and have significant role in the assessment of the dielectric constant of compounds understudy.

four QSPR equation for the prediction of dielectric constant have been drawn up by using the multiple regression technique.

(Eqs 1-4) with the values of R2 range from 0.862-0.969, Ra2 range from 0.702-0.923, Q2 range from 0.86-0.93 and the values of S range from 0.989-0.488, while the values of F range from 75.127-172.796.

The results show excellent model by Eq 3.

with high of R2, Ra2, F and minimum S by using five parameters [D.M and T.E], was found and indicate that these parameters have important role in determining the properties of dielectric constant .

this result encourages the application of QSPR to a wider selection of compounds properties and to other classes of compounds, including industrial, biopolymers.