PREDICTION OF BOILING POINTS OF ALCOHOLS FROM MOLECULAR-STRUCTURE

The normal boiling points for 120 C5-C8 aliphatic alcohols have been predicted using multiple linear regression analysis of topological descriptors calculated directly from molecular structure. The best predictive equation contained seven calculated structural descriptors, had a standard error of 2.24°C and a multiple correlation coefficient of 0.993. Other models with two to six independent variables were also generated, and showed interesting results. The structural descriptors found to be most important in these correlations are analyzed. © 1990.