QSPR study of glass transition temperatures (Tgoc)‎ of silicon-containing maleimide polymers using calculation methods

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 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 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.