Experimental solubility and density studies on aqueous solutions of quaternary ammonium halides, and thermodynamic modelling for melting enthalpy estimations
authors Vilas-Boas, SM; Abranches, DO; Crespo, EA; Ferreira, O; Coutinho, JAP; Pinho, SP
nationality International
journal JOURNAL OF MOLECULAR LIQUIDS
author keywords Quatemary ammonium salts; Solubility; PC-SAFT; COSMO-RS; Melting
keywords EQUATION-OF-STATE; DEEP EUTECTIC SOLVENTS; DIRECTIONAL ATTRACTIVE FORCES; VAPOR-LIQUID-EQUILIBRIA; APPARENT MOLAR VOLUMES; PERTURBED-CHAIN SAFT; COSMO-RS; PHASE-EQUILIBRIA; ACTIVITY-COEFFICIENTS; CHOLINE CHLORIDE
abstract Aiming to extend the yet limited knowledge on phase equilibria and physical-chemical properties of quaternary alkylammonium halides and their aqueous binary systems, the solubilities of ten salts in water were measured in this work in the temperature range between 293.2 K and 348.2 K along with their densities. The PC-SAFT equation of state was then applied in the description of density as well as water activity coefficients data. The modelling results describe very satisfactorily the experimental data, and the non-associating parameters follow well-defined trends with the molecular weight of the alkylammonium halides. These parameters were applied in the prediction of the solubility data with unsatisfactory results, with mole fraction average absolute deviation (MD = 0.018), deteriorating with increasing alkyl chain length. However, refitting the binary interaction parameter a much better description is obtained (MD = 0.0045). COSMO-RS was also applied for the solubility prediction (MD = 0.025), with poorer results for the chloride salts. After, the melting enthalpies of the quaternary alkylammonium halides were estimated using the PC-SAFT equation, which in spite of their uncertainty, are possibly the best option to perform solid-liquid equilibrium analysis of utmost importance when designing and screening new deep eutectic mixtures based on these compounds. (C) 2019 Elsevier B.V. All rights reserved.
publisher ELSEVIER
issn 0167-7322
isbn 1873-3166
year published 2020
volume 300
digital object identifier (doi) 10.1016/j.molliq.2019.112281
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000519654000025
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journal analysis (jcr 2019):
journal impact factor 5.065
5 year journal impact factor 4.766
category normalized journal impact factor percentile 81.277
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