Qspr Modeling of Normal Boiling Point of Aldehydes, Ketones and Esters by Means of Nearest Neighboring Codes Correlation Weighting
Pablo R. Duchowicz, Eduardo Alberto Castro, Andrey Andreevich Toropov · El Servicio de Difusión de la Creación Intelectual (National University of La Plata) · 2002
A particular sort of variable descriptor is employed to correlate structure and normal boiling points of acyclic carbonyl compounds comprising mono- and dialdehydes, mono- and diketones, keto aldehydes, and esters of monocarboxylic acids with various degrees of branching but devoid of hydrogen bonding. Results are compared with other data derived from a study made in terms of five "rigid" topological indices and they show the advantages of resorting to flexible molecular descriptors to attain accurate enough predictions. Some possible extensions of the method are pointed out.