ABSTRACT

Activity coefficients at infinite dilution ( ), vapor.liquid equilibria (VLE) and excess enthalpies (HE) were measured for alkanes and alkenes in the ionic liquids 1-butyl-1-methyl-pyrrolidinium bis(trifluoromethylsulfonyl) imide [BMPYR]+[BTI]., 1-hexyl-1-methyl-pyrrolidinium bis(trifluoromethylsulfonyl) imide [HMPYR]+[BTI]. and 1-octyl-1-methyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide [OMPYR]+[BTI].. The new data and the already available data for systems of ionic liquids consisting of the cation pyrrolidinium and the anion bis(trifluoromethylsulfonyl)imide with alkanes and alkenes were used to fit the group interaction parameters for the modified UNIFAC (Dortmund) model. A comparison of the experimental and predicted results shows that modified UNIFAC (Dortmund) is able to predict reliably the excess enthalpies and the phase equilibrium behavior of these systems. With the new parameters fitted for modified UNIFAC, the range of applicability of software tools for the development of separation processes was extended. c 2008 Elsevier B.V. All rights reserved.

Compounds

#	Formula	Name
1	C5H10	1-pentene
2	C6H12	hex-1-ene
3	C7H14	1-heptene
4	C8H16	oct-1-ene
5	C10H20	1-decene
6	C6H14	hexane
7	C7H16	heptane
8	C8H18	octane
9	C5H12	pentane
10	C9H20	nonane
11	C10H22	decane
12	C11H20F6N2O4S2	1-butyl-1-methylpyrrolidinium bis[(trifluoromethyl)sulfonyl]imide
13	C13H24F6N2O4S2	1-hexyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide
14	C15H28F6N2O4S2	1-methyl-1-octylpyrrolidinium bis(trifluoromethylsulfonyl)amide

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	13	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	14
POMD	14	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	11
POMD	1 13	Activity coefficient - 1 ; Liquid	Temperature, K; Liquid	Mole fraction - 1; Liquid	Liquid Gas	Chromatography	4
POMD	2 13	Activity coefficient - 2 ; Liquid	Temperature, K; Liquid	Mole fraction - 2; Liquid	Liquid Gas	Chromatography	4
POMD	3 13	Activity coefficient - 3 ; Liquid	Temperature, K; Liquid	Mole fraction - 3; Liquid	Liquid Gas	Chromatography	4
POMD	4 13	Activity coefficient - 4 ; Liquid	Temperature, K; Liquid	Mole fraction - 4; Liquid	Liquid Gas	Chromatography	4
POMD	4 13	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	11
POMD	5 13	Activity coefficient - 5 ; Liquid	Temperature, K; Liquid	Mole fraction - 5; Liquid	Liquid Gas	Chromatography	4
POMD	6 14	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Mole fraction - 6; Liquid	Liquid Gas	Chromatography	4
POMD	6 14	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 6; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	12
POMD	7 14	Activity coefficient - 7 ; Liquid	Temperature, K; Liquid	Mole fraction - 7; Liquid	Liquid Gas	Chromatography	4
POMD	8 14	Activity coefficient - 8 ; Liquid	Temperature, K; Liquid	Mole fraction - 8; Liquid	Liquid Gas	Chromatography	4
POMD	8 14	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 8; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	11
POMD	1 14	Activity coefficient - 1 ; Liquid	Temperature, K; Liquid	Mole fraction - 1; Liquid	Liquid Gas	Chromatography	4
POMD	2 14	Activity coefficient - 2 ; Liquid	Temperature, K; Liquid	Mole fraction - 2; Liquid	Liquid Gas	Chromatography	4
POMD	2 14	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 2; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	12
POMD	3 14	Activity coefficient - 3 ; Liquid	Temperature, K; Liquid	Mole fraction - 3; Liquid	Liquid Gas	Chromatography	4
POMD	4 14	Activity coefficient - 4 ; Liquid	Temperature, K; Liquid	Mole fraction - 4; Liquid	Liquid Gas	Chromatography	4
POMD	4 14	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	12
POMD	9 13	Activity coefficient - 9 ; Liquid	Temperature, K; Liquid	Mole fraction - 9; Liquid	Liquid Gas	Chromatography	4
POMD	9 13	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 9; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Flow calorimetry	13
POMD	6 13	Activity coefficient - 6 ; Liquid	Temperature, K; Liquid	Mole fraction - 6; Liquid	Liquid Gas	Chromatography	4
POMD	6 13	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 6; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	11
POMD	6 13	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 6; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Flow calorimetry	8
POMD	7 13	Activity coefficient - 7 ; Liquid	Temperature, K; Liquid	Mole fraction - 7; Liquid	Liquid Gas	Chromatography	4
POMD	8 13	Activity coefficient - 8 ; Liquid	Temperature, K; Liquid	Mole fraction - 8; Liquid	Liquid Gas	Chromatography	4
POMD	8 13	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 8; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	10
POMD	10 13	Activity coefficient - 10 ; Liquid	Temperature, K; Liquid	Mole fraction - 10; Liquid	Liquid Gas	Chromatography	5
POMD	11 13	Activity coefficient - 11 ; Liquid	Temperature, K; Liquid	Mole fraction - 11; Liquid	Liquid Gas	Chromatography	5
POMD	11 13	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 11; Liquid	Temperature, K; Liquid	Liquid Gas	Closed cell (Static) method	9
POMD	8 4 14	Mole fraction - 4 ; Gas	Mole fraction - 4; Liquid	Temperature, K; Gas Mole fraction - 14; Liquid	Gas Liquid	Chromatography	11
POMD	2 12	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 2; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Flow calorimetry	11
POMD	3 12	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 3; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid	Liquid	Flow calorimetry	12

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Measurement and prediction of activity coefficients at infinite dilution ( ), vapor.liquid equilibria (VLE) and excess enthalpies (HE) of binary systems with 1,1-dialkyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide using mod. UNIFAC (Dortmund)

Nebig, S.[Silke], Liebert, V.[Vincent], Gmehling, J.[Jurgen]

ABSTRACT