ABSTRACT

The solubility of pyrene was experimentally determined in simple and complex solvent systems (single, binary, ternary, quaternary and pentinary solvent systems) composed of benzene, ethylbenzene, hexane, hexanol and methylcyclohexane over a temperature range from 293 to 318K. In addition, six models were used in this study to represent pyrene solubility in the different solvent systems. The interaction parameters for modified Wilson, NIBS/Redlich-Kister, UNIQUAC and NRTL models were estimated using the solubility data generated for pyrene in single, binary and ternary solvent systems. By re-adjusting the interaction parameters reported for Dortmund UNIFAC and ASOG models, a better representation of the solubility of pyrene was obtained compared to using reported values. Furthermore, a correction term is introduced for the ASOG model in this study to better improve pyrene solubility prediction in simple and mixed solvent systems. These estimated or re-adjusted interaction parameters for the different models, along with the reported parameters for Dortmund UNIFAC and ASOG models, were tested on complex solvent systems (quaternary and pentinary solvent mixtures), in order to check their validity and accuracy for such predictions.

Compounds

#	Formula	Name
1	C8H10	ethylbenzene
2	C16H10	pyrene
3	C6H6	benzene
4	C6H14	hexane
5	C6H14O	hexan-1-ol
6	C7H14	methylcyclohexane

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	1 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	6
POMD	3 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	6
POMD	4 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	6
POMD	5 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	6
POMD	6 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	6
POMD	3 1 2	Mole fraction - 2 ; Liquid	Solvent: Volume fraction - 3; Liquid Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	18
POMD	3 4 2	Mole fraction - 2 ; Liquid	Solvent: Volume fraction - 3; Liquid Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	30
POMD	3 5 2	Mole fraction - 2 ; Liquid	Solvent: Volume fraction - 3; Liquid Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	30
POMD	3 6 2	Mole fraction - 2 ; Liquid	Solvent: Volume fraction - 3; Liquid Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	30
POMD	1 4 2	Mole fraction - 2 ; Liquid	Solvent: Volume fraction - 1; Liquid Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	30
POMD	1 5 2	Mole fraction - 2 ; Liquid	Solvent: Volume fraction - 1; Liquid Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	30
POMD	1 6 2	Mole fraction - 2 ; Liquid	Solvent: Volume fraction - 1; Liquid Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	Equilibrating pyrene with each solvent system by shaking the bottles in a constant temperature water bath for at least 72h followed by a settling step for the same period of time	30

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Solubility of pyrene in simple and mixed solvent systems

Ali, S. H.[Sami H.], Al-Rashed, O. A.[Osama A.]

ABSTRACT