Mutual solubilities of water and the [C(n)mim][Tf(2)N] hydrophobic ionic liquids
authors Freire, MG; Carvalho, PJ; Gardas, RL; Marrucho, IM; Santos, LMNBF; Coutinho, JAP
nationality International
journal JOURNAL OF PHYSICAL CHEMISTRY B
keywords PHASE-EQUILIBRIA; ORGANIC-SOLVENTS; COSMO-RS; SOLVATION THERMODYNAMICS; AQUEOUS-SOLUTIONS; TEMPERATURE; IMIDAZOLIUM; BEHAVIOR; PREDICTION; MIXTURES
abstract Ionic liquids (ILs) have recently garnered increased attention because of their potential environmental benefits as "green" replacements over conventional volatile organic solvents. While ILs cannot significantly volatilize and contribute to air pollution, even the most hydrophobic ones present some miscibility with water posing environmental risks to the aquatic ecosystems. Thus, the knowledge of ILs toxicity and their water solubility must be assessed before an accurate judgment of their environmental benefits and prior to their industrial applications. In this work, the mutual solubilities for [C(2)-C(8)mim][Tf(2)N] (n-alkyl-3-methylimidazolium bis-(trifluoromethylsulfonyl)imide) and water between 288.15 and 318.15 K at atmospheric pressure were measured. Although these are among the most hydrophobic ionic liquids known, the solubility of water in these compounds is surprisingly large, ranging from 0.17 to 0.36 in mole fraction, while the solubility of these ILs in water is much lower ranging from 3.2 x 10(-5) to 1.1 X 10(-3) in mole fraction, in the temperature and pressure conditions studied. From the experimental data, the molar thermodynamic functions of solution and solvation such as Gibbs energy, enthalpy, and entropy at infinite dilution were estimated, showing that the solubility of these ILs in water is entropically driven. The predictive capability of COSMO-RS, a model based on unimolecular quantum chemistry calculations, was evaluated for the description of the binary systems investigated providing an acceptable agreement between the model predictions and the experimental data both with the temperature dependence and with the ILs structural variations.
publisher AMER CHEMICAL SOC
issn 1520-6106
year published 2008
volume 112
issue 6
beginning page 1604
ending page 1610
digital object identifier (doi) 10.1021/jp7097203
web of science category Chemistry, Physical
subject category Chemistry
unique article identifier WOS:000252968000006
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