ABSTRACT

Solid-liquid equilibrium (SLE) phase diagrams of binary systems composed of dicyanamide ionic liquidand sugar alcohols (meso-erythritol, xylitol and D-sorbitol) are presented. The studied ionic liquids arebased on imidazolium cations having in their structure functionalized side chains: allyl, 2-hydroxyethyl,3-cyanopropyl, 2-chloroethyl. An impact of the terminal group is discussed in terms of molecular inter-actions (polarity, hydrogen bonding) between ionic liquids and sugar alcohol. Apparent thermodynamicfunctions of dissolution of sugar alcohols in ionic liquids were calculated with the Van't Hoff equation.Thermodynamic modelling of the studied SLE phase diagrams with perturbed-chain statistical associating fluid theory (PC-SAFT) is presented. It is proven that accurate correlations of the considered cross-associating systems can be obtained by using relatively simple molecular schemes applied forboth ionic liquids and sugar alcohols.

Compounds

#	Formula	Name
1	C9H11N5	1-allyl-3-methylimidazolium dicyanamide
2	C8H11N5O	3-(2-hydroxyethyl)-1-methyl-1H-imidazol-3-ium dicyanoazanide
3	C8H10ClN5	1-(2-chloroethyl)-3-methylimidazolium dicyanamide
4	C4H10O4	meso-1,2,3,4-butanetetrol
5	C5H12O5	xylitol
6	C6H14O6	D-sorbitol
7	C10H12N6	1-(3-cyanopropyl)-3-methylimidazolium cyanocyanamide

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Constraint	Phase	Method	#Points
POMD	4	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS	1
POMD	4	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	5	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS	1
POMD	5	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	5	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	6	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	VISOBS	1
POMD	6	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	6	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	4 1	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 4	VISOBS	9
POMD	4 2	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 4	VISOBS	14
POMD	3 4	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 4	VISOBS	10
POMD	5 1	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal 1 - 5	VISOBS	8
POMD	5 2	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal 1 - 5	VISOBS	11
POMD	3 5	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal 1 - 5	VISOBS	8
POMD	6 1	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 6; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 6	VISOBS	9
POMD	6 2	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 6; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 6	VISOBS	9
POMD	3 6	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 6; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 6	VISOBS	8
POMD	4 7	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 4; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 4	VISOBS	10
POMD	5 7	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 5; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 5	VISOBS	7
POMD	6 7	Solid-liquid equilibrium temperature, K ; Liquid	Mole fraction - 6; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 6	VISOBS	9

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Solid-liquid phase equilibria in binary mixtures of functionalized ionic liquids with sugar alcohols: New experimental data and modelling

Paduszynski, K.[Kamil], Okuniewski, M.[Marcin], Domanska, U.[Urszula]

ABSTRACT