ABSTRACT

This work investigates the phase equilibrium behavior of the constituents involved in the reaction medium of cyclohexane oxidation to produce cyclohexanol and cyclohexanone in compressed carbon dioxide. For this purpose, high-pressure cloud point data for binary, ternary, and quaternary CO2-containing systems with the reactant (cyclohexane) and the main products (cyclohexanol and cyclohexanone) were measured. The static synthetic method using a variable-volume view cell was employed for obtaining the experimental data in the temperature range of (293 to 343) K at several overall compositions and pressures up to 27 MPa. The experimental data were satisfactorily represented by the Peng-Robinson equation of state (PR-EoS) with the classical quadratic mixing rules.

Compounds

#	Formula	Name
1	C6H12	cyclohexane
2	C6H10O	cyclohexanone
3	C6H12O	cyclohexanol
4	CO2	carbon dioxide

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 4	Vapor or sublimation pressure, kPa ; Gas	Mole fraction - 4; Gas Temperature, K; Gas		Gas Liquid	CCELL:UFactor:8	3
POMD	1 4	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid Temperature, K; Liquid		Liquid Gas	CCELL:UFactor:8	45
POMD	3 4	Vapor or sublimation pressure, kPa ; Liquid mixture 1		Temperature, K; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2 Gas	CCELL:UFactor:8	6
POMD	3 4	Vapor or sublimation pressure, kPa ; Liquid mixture 1	Mole fraction - 4; Liquid mixture 1 Temperature, K; Liquid mixture 1		Liquid mixture 1 Liquid mixture 2	CCELL:UFactor:8	31
POMD	3 4	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid Temperature, K; Liquid		Liquid Gas	CCELL:UFactor:8	13
POMD	2 4	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid Temperature, K; Liquid		Liquid Gas	CCELL:UFactor:8	35
POMD	2 4	Vapor or sublimation pressure, kPa ; Gas	Mole fraction - 4; Gas Temperature, K; Gas		Gas Liquid	CCELL:UFactor:8	5
POMD	2 1 4	Vapor or sublimation pressure, kPa ; Gas	Mole fraction - 4; Gas Temperature, K; Gas	Solvent: Mole fraction - 2; Gas	Gas Liquid	CCELL:UFactor:8	4
POMD	2 1 4	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid Temperature, K; Liquid	Solvent: Mole fraction - 2; Liquid	Liquid Gas	CCELL:UFactor:8	20
POMD	3 2 4	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid Temperature, K; Liquid	Solvent: Mole fraction - 2; Liquid	Liquid Gas	CCELL:UFactor:8	20
POMD	3 2 4	Vapor or sublimation pressure, kPa ; Gas	Mole fraction - 4; Gas Temperature, K; Gas	Solvent: Mole fraction - 2; Gas	Gas Liquid	CCELL:UFactor:8	4
POMD	3 1 4	Vapor or sublimation pressure, kPa ; Liquid mixture 1	Temperature, K; Liquid mixture 1	Solvent: Mole fraction - 3; Liquid mixture 1	Liquid mixture 1 Gas Liquid mixture 2	CCELL:UFactor:8	20
POMD	3 1 4	Vapor or sublimation pressure, kPa ; Gas	Mole fraction - 4; Gas Temperature, K; Gas	Solvent: Mole fraction - 3; Gas	Gas Liquid	CCELL:UFactor:8	12
POMD	3 1 4	Vapor or sublimation pressure, kPa ; Liquid mixture 1	Mole fraction - 4; Liquid mixture 1 Temperature, K; Liquid mixture 1	Solvent: Mole fraction - 3; Liquid mixture 1	Liquid mixture 1 Liquid mixture 2	CCELL:UFactor:8	20
POMD	3 1 4	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid Temperature, K; Liquid	Solvent: Mole fraction - 3; Liquid	Liquid Gas	CCELL:UFactor:8	28

Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Phase Behavior of the Reactant and Products of Cyclohexane Oxidation in Compressed CO2

Esmelindro, M. C.[Maria C.], Antunes, O. A. C.[Octavio A.C.], Franceschi, E.[Elton], Borges, G. R.[Gustavo R.], Corazza, M. L.[Marcos L.], Oliveira, J. V.[J Vladimir], Linhares, W.[Wilson], Dariva, C.[Claudio]

ABSTRACT