On Molecular Polarizability: 2. Relationship to the Boiling Point of Alkanes and Alcohols
Chenzhong Cao, Shu‐Shen Liu, Zhiliang Li · Journal of Chemical Information and Computer Sciences · 1999
The inner molecular polarizability index (IMPI) was developed based on the polarizability effect index (PEI). Three parameters were calculated: N C(eff), the quasi-length of carbon chain; ΔPEI OH, the difference of polarizability effect index (PEI) of alkyl substituents in alcohols; and P OH, the proportion of oxygen atom in the OH group to the total number of carbon and oxygen atoms in the alcohol. The multiple regression analysis (MRA) correlating boiling point with the three parameters was carried out for 211 alkanes and 117 alcohols. Excellent results were obtained with the correlation coefficient r = 0.9990 and standard deviation s = 6.02 °C.