Thermochimica Acta, Vol.264, 13-26, 1995
A Test of the Applicability of Small-Molecule Group Additivity Parameters in the Estimation of Fusion Entropies of Macromolecules
The applicability of using a group method for estimating the total phase change entropy of small molecules is tested on a series of macromolecules. The total phase change entropies of 64 polymers are calculated and compared to experimental data. The correlation of the experimental and calculated fusion entropies and enthalpies for 63 of these polymers resulted in standard errors of 12.5 J mol(-1) K-1 and 5.15 kJ mol(-1), respectively. These errors are similar in magnitude to those observed with small molecules. The errors associated with these estimations suggest that estimations using the group values generated from small molecules are applicable in estimating similar properties in more complex systems.
Keywords:ORGANIC-COMPOUNDS;ENTHALPIES