Alkanediol-based deep eutectic solvents for isolation of terpenoids from citrus essential oil: Experimental evaluation and COSMO-RS studies

An overview of the biphasic dehydration of sugars to 5-hydroxymethylfurfural and furfural: a rational selection of solvents using COSMO-RS and selection guides

“…145 In addition to these LL-based systems with molecular solvents, this method has also proven successful in predictions in alternative media, like the solubility of gases like CO 2 in ILs 146 or the extraction of linalool from terpenes in ChCl-based DESs. 147…”

“…145 The σ-profile histograms can be split into three regions: HBD (σ < −0.0082 e Å −2 ), non-polar region (−0.0082 e Å −2 ≤ σ ≤ 0.0082 e Å −2 ) and HBA region (σ > 0.0082 e View Article Online Å −2 ). 147,[173][174][175] The nature of the interaction among the components can be described qualitatively according to these plots. First, it can be seen that the σ-profile of H 2 O is approximately bimodal, showing maxima in the regions close to σ ∼ −0.015 e Å −2 and σ ∼ +0.015 e Å −2 , which relate strongly to its HBD and HBA capacities, respectively.…”

Viscosity of Choline Chloride-Based Deep Eutectic Solvents: Experiments and Modeling

“…Another alternative is to prepare a DES with relatively low viscosity. One such DES can be created by combing different glycols (HBD) with choline chloride as the HBA 8,13 . The combination is very convenient for food, cosmetic, or pharmaceutical processes because choline chloride is a cheap, nontoxic, and biodegradable compound used as an additive in animal feed 16 .…”

“…The combination is very convenient for food, cosmetic, or pharmaceutical processes because choline chloride is a cheap, nontoxic, and biodegradable compound used as an additive in animal feed 16 . Furthermore, some glycols like 1,2-propanediol and 1,3-propanediol are generally recognized as safe (GRAS) food additives 8 . However, the use of ethylene glycol as the HBD compound is more questionable because of its reported toxicity 17 .…”

Investigation of Anion Structural Effects on Solute‐Solvent Interactions of Ionic Liquids with DMF by Volumetric, Acoustic, Viscometric Properties and COSMO‐RS Calculations

“…In order to calculate the thermodynamic properties, cation and anion was assumed as equimolar composition, whereas total ionic liquid treated as one compound and DMF as second compound. [49] The optimized files further were used to draw the 3D molecular surface distribution called as σ-surface is represented in Figure S17. From Figure S17, the blue color significance of positive charge on nitrogen atom contains À CH 3 group located at C 3 position of imidazolium ring, the green surface indicates that non-polar regions of ions and red color corresponds to electronegative atoms region such as oxygen and fluorine.…”