Quantitative structure-property relationship of normal boiling point of aliphatic oxygen-containing organic compounds
Chenzhong Cao · 2012
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.