Prediction of condensation temperatures of substituted p-xylylene monomers by quantitative structure property relationships (QSPR)‎

Abstract EN

In this work, a linear quantitative structure–property relationship (QSPR) model is presented for the prediction of condensation temperatures of Substituted p- Xylylene Monomers.

The geometries of the studies compounds were optimized first at level (MM+) by molecular mechanism force field theory and then at level (AM1) by semi- empirical theory.

QSPR model includes some molecular properties, regression quality indicates that these descriptors provide valuable information and have significant role in the assessment of the condensation temperatures of Substituted p-Xylylene Monomers.

This model provides good results, when the model depends on four parameters [M.W, T.E, ELEC.E and I.P], with correlation coefficient R2 = 0.961 for 8 p-Xylylene Monomers.