Prediction of the θ(UCST) of Polymer Solutions: A Quantitative Structure-Property Relationship Study

One of the industrially important thermodynamic properties of polymer solutions is the upper critical solution temperature at the limit of infinite chain length of polymers, which is used to realize the usage limits of polymer Solutions; this property is denoted as the theta(UCST). In this study, the quantitative structure-property relationship technique (QSPR) was used to correlate the theta(UCST) of polymer solutions. Based on molecular descriptors calculated from the chemical structures of the polymer and the solvent, a nine-parameter multilinear equation was obtained. This correlation can predict the theta(UCST) of 107 polymer solutions with a mean relative error of 6.12% and squared correlation coefficient of 0.912.