Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids

Abstract

A study of two dihydroxybenzoic acid isomers shows that computational methods can be used to predict hydrate formation, the compound ∶ water ratio and hydrate crystal structures. The calculations also help identify a novel hydrate found in the solid form screening that validates this study. © 2011 The Royal Society of Chemistry.