QSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting

Abstract:

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 pbkp_redictions. Some possible extensions of the method are pointed out.

Año de publicación:

2002

Keywords:

Fuente:

scopus