Density functional theory calculations have been carried out for monomers of polymers at the B3LYP/6-31G(d) level. The quantum chemical descriptors of the calculated results, which are the molecular average polarizability, the most positive net atomic charge on hydrogen atoms in a molecule, the energy of the lowest unoccupied molecular orbital, and the molecular dipole moment, have been used to predict the cohesive energy of polymers with the structure -((CH2)-H-1-(CRR4)-R-2-R-3)-. A general quantitative structure-property relationship model, with a correlation coefficient of R = 0.986 and a standard error of s = 2636 J/mol, has been built by multiple linear regression analysis. (c) 2005 Wiley Periodicals, Inc.