6533b824fe1ef96bd127feb2

RESEARCH PRODUCT

Checking the Efficacy of Two Basic Descriptors With a Set of Properties of Alkanes

subject

description

Several experimental properties of alkanes are described by means of multilinear models at the cross-validation level. The models have been obtained considering two main sets of descriptors: mathematically-based and experimental ones. The best models are obtained normally involving one of the two sets. The main goal of this work is to show how the theoretical descriptors are able to perform a competitive role against the experimental ones. This constitutes an important topic in the quantitative structure-property relationships field because the use of mathematical and in silico descriptors is validated as a proper tool for model building. Activity distributions of the properties and indices employed are discussed, along with the shape of the obtained residual plots.