Correlation between the glass transition temperatures and repeating unit structure for high molecular weight polymers

J Chem Inf Comput Sci. Mar-Apr 2003;43(2):643-50. doi: 10.1021/ci0202990.


A set of five-parameter descriptors, sum MV(ter)(R(ter)), L(F), DeltaX(SB), sum PEI, and Q(+/-), are developed to express the chain stiffness (or mobility) and the intermolecular forces of polymers. Investigated results show a good correlation (R = 0.9517, R(2) = 0.9056, s = 20.86 K) between the glass transition temperatures (T(g)s) and the five parameters for a diverse set of 88 polymers. The descriptors are easy to calculate directly from the repeating unit structure and have clear physical meanings. This approach provides a new insight for Quantitative Structure-Property Relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers.