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Title: Experimental solubility and density studies on aqueous solutions ofquaternary ammonium halides, and thermodynamic modelling formelting enthalpy estimations
Author: Vilas-Boas, Sérgio M.
Abranches, Dinis O.
Crespo, Emanuel A.
Ferreira, Olga
Coutinho, João A. P.
Pinho, Simão P.
Keywords: Quaternary ammonium salts
Issue Date: 15-Feb-2020
Publisher: Elsevier
Abstract: Aiming to extend the yet limited knowledge on phase equilibria and physical-chemical properties of quaternaryalkylammonium halides and their aqueous binary systems, the solubilities of ten salts in water were measured inthis work in the temperature range between 293.2 K and 348.2 K along with their densities. The PC-SAFT equa-tion of state was thenapplied in the description of density as well as water activity coefficients data. The model-ling 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 inthe prediction of the solubility data with unsatisfactory results, with mole fraction average absolute deviation(AAD= 0.018), deteriorating with increasing alkyl chain length.However, refitting thebinaryinteraction param-eter a much better description is obtained (AAD = 0.0045). COSMO-RS was also applied for the solubility predic-tion (AAD = 0.025), with poorer results for the chloride salts. After, the melting enthalpies of the quaternaryalkylammonium halides were estimated using the PC-SAFT equation, which in spite of their uncertainty, are pos-sibly the best option to perform solid-liquid equilibrium analysis of utmost importance when designing andscreening new deep eutectic mixtures based on these compounds.
Peer review: yes
DOI: 10.1016/j.molliq.2019.112281
ISSN: 0167-7322
Appears in Collections:CICECO - Artigos

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