The descriptors of polarizability effect index(PEI)

the number of effective carbon(NC

eff)

the differences in PEI and NC

eff between the branching chain and straight chain isomers

δPEI and δNC

eff

are derived from molecular structure.The quantitative structure-property relationships(QSPRs)between these descriptors and boiling points of 520 aliphatic alcohols

ethers

aldehydes

ketones

acids

and esters were obtained separately.The QSPRs between these descriptors and boiling points were developed for 520 aliphatic oxygen-containing organic compounds by best subsets regression method.For the training set

the correlation coefficient R2 is 0.9946 and the standard deviation(s)is 6.70 K.For the test set

R2 is 0.9857 and s is 6.10 K.The average relative error is 1.19%.According to the regression equation

the influences of the number of effective carbon of alkyl

the role of functional groups and their interaction on the boiling point were analyzed.These results showed a good correlation between the boiling points of organic compounds and these descriptors derived from PEI for aliphatic alcohols

ethers

aldehydes

ketones

acids

and esters.