PREDICTION OF BOILING POINTS OF ACYCLIC ALIPHATIC ALCOHOLS FROM THEIR STRUCTURE
Plamen Nikolov Penchev, Nikolay T. Kochev, George N. Andreev · 2007
The normal boiling points for 120 C5-C8 aliphatic alcohols have been predicted using multiple linear regression analysis of different types of molecular descriptors derived for topology of the molecule and quantum chemistry calculations. Two new descriptors were introduced. The first one is the relative connectivity of oxygen atom expressed by the sum of all paths to the oxygen atom divided by Wiener index. The second one is a geometrical descriptor that reflects the oxygen atom shielding by spatially close atoms: it is a sum of the ratios of Van der Waals radius and distance from the oxygen to the corresponding atom raised to the third power. Key words: boiling point, multilinear regression, quantum chemistry, topology