Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Solubility of perfumery and fragrance raw materials based on cyclohexane in 1-octanol under ambient and high pressures up to 900 MPa

Domanska, U.[Urszula], Morawski, P.[Piotr], Piekarska, M.[Maria]
J. Chem. Thermodyn. 2008, 40, 4, 710-717
ABSTRACT
The (solid + liquid) phase equilibria (SLE) of binary mixtures containing 1-octanol and fragrance raw materials based on cyclohexane were investigated. The systems {1-octanol (1) + cyclohexyl carboxylic acid (CCA), or cyclohexyl acetic acid (CAA), or cyclohexyl acetate (CA), or 2-cyclohexyl ethyl acetate (2CEA), or 2-cyclohexyl ethanol (2CE)(2)} have been measured by a dynamic method in wide range of temperatures from (220 to 320) K and ambient pressure. For all systems SLE diagrams were detected as eutectic mixtures with complete miscibility in the liquid phase. The experimental data were correlated by means of the Wilson and NRTL equations, utilizing parameters derived from the (solid + liquid) equilibrium. The root-mean-square deviations of the solubility temperatures for all calculated data are dependent upon the particular system and the particular equation used. Additionally, the SLE in binary mixture that contain {1-octanol (1) + CCA (2)} has been measured under very high pressures up to about 900 MPa at the temperature range from T = (303.15 to 353.15) K. The thermostatted apparatus for the measurements of transition pressures from the (liquid + solid) state was used. The freezing and melting temperatures at a constant composition increase monotonously with pressure. The high pressure experimental results obtained at isothermal conditions (p x) were interpolated to more convenient T x diagram. Data of the (pressure + temperature) composition relation at the high pressure (solid + liquid) phase equilibria was correlated by the polynomial based on the Yang model. The basic thermodynamic properties of pure substances viz. the melting point, enthalpy of fusion, enthalpy of solid solid phase transition, and glass transition, have been determined by the differential scanning calorimetry (DSC).
Compounds
# Formula Name
1 C7H12O2 cyclohexanecarboxylic acid
2 C8H14O2 cyclohexylethanoic acid
3 C8H14O2 cyclohexyl ethanoate
4 C10H18O2 cyclohexylethyl acetate
5 C8H16O 2-cyclohexylethanol
6 C8H18O octan-1-ol
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
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 1
  • Solid-liquid equilibrium temperature, K ; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Liquid
  • VISOBS
  • 6
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 3
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 3
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 4
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 6
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS::UFactor:4
  • 1
  • POMD
  • 6
  • Solid-liquid equilibrium temperature, K ; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Liquid
  • Closed cell (Static) method
  • 6
  • POMD
  • 1
  • 6
  • Eutectic temperature, K ; Crystal - 1
  • Crystal - 1
  • Crystal - 6
  • Liquid
  • Air at 1 atmosphere
  • DTA::
  • 1
  • POMD
  • 1
  • 6
  • Eutectic composition: mole fraction - 1 ; Crystal - 1
  • Crystal - 1
  • Crystal - 6
  • Liquid
  • Air at 1 atmosphere
  • PHASDIA:
  • 1
  • POMD
  • 1
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS:UFactor:12
  • 12
  • POMD
  • 1
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 6
  • VISOBS:UFactor:12
  • 4
  • POMD
  • 1
  • 6
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • Crystal - 1
  • Closed cell (Static) method
  • 72
  • POMD
  • 1
  • 6
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • Crystal - 6
  • Closed cell (Static) method
  • 30
  • POMD
  • 6
  • 2
  • Eutectic temperature, K ; Crystal - 6
  • Crystal - 6
  • Crystal - 2
  • Liquid
  • Air at 1 atmosphere
  • DTA::
  • 1
  • POMD
  • 6
  • 2
  • Eutectic composition: mole fraction - 6 ; Crystal - 6
  • Crystal - 6
  • Crystal - 2
  • Liquid
  • Air at 1 atmosphere
  • PHASDIA:
  • 1
  • POMD
  • 6
  • 2
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 2
  • VISOBS:UFactor:4
  • 15
  • POMD
  • 6
  • 2
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 6
  • VISOBS:UFactor:4
  • 5
  • POMD
  • 6
  • 3
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • VISOBS:UFactor:4
  • 20
  • POMD
  • 6
  • 4
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 4
  • VISOBS:UFactor:4
  • 14
  • POMD
  • 6
  • 5
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 5
  • VISOBS:UFactor:4
  • 9