Predicting Boiling Points of Aliphatic Alcohols through Multivariate Image Analysis Applied to Quantitative Structure-Property Relationships

The boiling points of a set of 58 aliphatic alcohols have been modeled through an image-based approach, in which descriptors are pixels (binaries) of 2D chemical structures. While some simple descriptors, such as molecular weight, do not account for some structural influences (e.g., in chain and position isomerism) on the studied property, the MIA-QSPR (multivariate image analysis applied to quantitative structure-property relationship) method, coupled to multilinear partial least-squares regression, correlated the chemical structures with the corresponding boiling points satisfactorily well.