Td. Le et Jg. Weers, QSPR AND GCA MODELS FOR PREDICTING THE NORMAL BOILING POINTS OF FLUOROCARBONS, Journal of physical chemistry, 99(17), 1995, pp. 6739-6747
Quantitative structure-property relationship (QSPR) and group contribu
tion-additivity (GCA) models have been developed for predicting the no
rmal boiling points of diverse fluorocarbons and fluorocarbon-hydrocar
bon diblock compounds. The models are based on experimental boiling po
ints and intrinsic molecular properties (i.e., dynamic polarizability
and isopotential surfaces)of 68 uniquely structured fluorocarbons. The
molecular properties were obtained from quantum mechanical calculatio
ns utilizing the PM3 Hamiltonian. The QSPR and GCA models have an aver
age error of 5 and 3%, respectively. The error reduction in the GCA mo
del is due to effective distribution of the contributory propagated er
rors. A wide range of fluorocarbons was examined, and 21 group contrib
utions were delineated. These include such groups and heteroatoms as R
(F), R(H), C=O, NH2, OH, C, N, O, Cl, Br, and I.