DMol3/COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation

The best orbital cut-off for predicting aqueous solubility using Cramer et al. solubility equation shows an inverse linear relationship with molecular weights of the dyes (A) contrary to the best cut-off for the general solubility equation (B).239