Prediction of Azeotrope Formation Based on Infrared Spectral Data in Binary Solutions Containing Methanol

Excess molar volumes of ternary mixtures of 1,3-dichlorobenzene and methyl ethyl ketone with 1-alkanols at 303.15K

“…The intensity and degree of dissociation from polymeric species would depend on the proton accepting ability of functional group in the molecule. Perhaps this is the most decisive factor in determining the sign and magnitude of deviation from ideal solution law [18].…”

Vapor−Liquid Equilibria of Diethylamine + Methanol, Diethylamine + Acetone and Diethylamine + Acetonitrile: Predictions of Atomistic Computer Simulations

“…Experimentally collected infrared spectra suggest that N(amine)‚‚‚H(alcohol) interactions are stronger than H(amine)‚‚‚O(alcohol). 44,45 Calculation of the moleculemolecule interaction energy given by the TraPPE force field yields -18.6, -19.3, and -25.7 kJ/mol at the equilibrium spacing and orientation for the diethylamine-diethylamine, diethylamine-methanol, and methanol-methanol interactions, respectively. Because the diethylamine-methanol interaction predicted by the TraPPE force field is weaker than the methanol-methanol interaction, maximum pressure azeotropy is predicted at 348 and 298 K instead of the correct minimum pressure azeotrope.…”