Journal of Chemical and Engineering Data, Vol.55, No.1, 41-45, 2010
A Quantitative Structure Property Relation Correlation of the Dielectric Constant for Organic Chemicals
The dielectric constant (epsilon) or relative static permittivity of a material represents the capacitance of the material relative to a vacuum and is important in many industrial applications. Nevertheless, accurate experimental values are often unavailable, and Current prediction methods lack accuracy and are often unreliable. Reported here is the development and testing of a new QSPR (quantitative structure property relation) correlation of epsilon for organic chemicals. Oil the basis of the regression analysis and tests of the correlation in prediction mode, the average absolute percent error is expected to be less than 3 % when applied to hydrocarbons and nonpolar compounds and less than 18 % when applied to polar compounds with epsilon values ranging from 1.0 to 50.0. The correlation requires values for the dipole moment, Solubility parameter, van der Waals area, and refractive index. We show also that density functional calculations of the dipole moment using B3LYP/6-311+G(3df,2p) call be used in the epsilon correlation, when experimental values are unavailable, with little decrease in accuracy of the predicted values.