QSPR study of Glass Transition Temperatures (Tgoc) of Silicon – Containing Maleimide Polymers Using Calculation Methods

Abstract

Quantitative Structure–Property Relationship (QSPR) models based on molecular
descriptors derived from molecular structures have been used for the prediction for computed
the glass transition temperatures (Tgoc) of polymer compounds. QSPR model includes some
molecular descriptors, regression quality indicates that these descriptors provide valuable
information and have significant role in the assessment of the the glass transition
temperatures (Tgoc) of polymers. Six QSPR equations for the prediction of glass transition
have been drawn up by using the multiple regression technique. (Eqs 1-6) with the values of
R2 range from 0.905-0.999, the values of Q2 range are from 0.895-0.999, and the values of S
range are from 2.585-0.127, while the values of F range from 57.570-4372.359. The results
show excellent model by Eq 6. with high of R2, Q2, F and minimum S by using six
parameters [T. E, Si15CHARGE, D. M, O14CHARGE, H. F and W. B. O], was found and indicate
that these parameters have important role in determining the properties of glass transition
temperatures (Tgoc)this result encourages the application of QSPR to a wider selection of
polymer properties and to other classes of polymers, including industrial, biopolymers.