Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Phase diagrams of binary systems containing n-alkanes, or cyclohexane, or 1-alkanols and 2,3-pentanedione at atmospheric and high pressure

Domanska, U., Morawski, P.[Piotr], Wierzbicki, R.
Fluid Phase Equilib. 2006, 242, 2, 154-163
ABSTRACT
Phase equilibria, for the binary systems {n-alkanes (tridecane, octadecane, or eicosane), or cyclohexane, or 1-alkanol (1-hexadecanol, or 1- octadecanol, or 1-eicosanol) + 2,3-pentanedione} have been determined using a cryometric dynamic method at atmospheric pressure. The influence pressure on liquidus curve up to 800MPa was determined for (tridecane, or cyclohexane + 2,3-pentanedione) systems. A thermostated apparatus for the measurements of transition pressures from the liquid to the solid state in two component isothermal solutions (pressometry) 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 well known T x diagrams. Immiscibility in the liquid phase was observed only for the n-alkanes mixtures. The solubility decreases with an increase of the number of carbon atoms in the n-alkane, or 1-alkanol chain. The higher intermolecular solute solvent interaction was observed for the 1-alkanols. Experimental solubility results are compared with values calculated by means of the NRTL equation (n-alkanes) and the NRTL and UNIQUAC ASM equations utilizing parameters derived from SLE and LLE results. The existence of a solid solid first-order phase transition in tridecane, eicosane and 1-alkanols has been taken into consideration in the calculations. The correlation of the solubility data has been obtained with the average root-mean-square deviation of temperature ? < 1.0K with both equations. The pressure temperature composition relation of the high-pressure solid + liquid) phase equilibria, was satisfactorily presented by the polynomial.
Compounds
# Formula Name
1 C16H34O 1-hexadecanol
2 C18H38O 1-octadecanol
3 C20H42O 1-eicosanol
4 C13H28 tridecane
5 C6H12 cyclohexane
6 C5H8O2 2,3-pentanedione
7 C16H34 hexadecane
8 C20H42 eicosane
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
  • Normal melting temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 2
  • Normal melting temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 3
  • Normal melting temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 4
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 4
  • Solid-liquid equilibrium temperature, K ; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Liquid
  • Closed cell
  • 6
  • POMD
  • 5
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 5
  • Solid-liquid equilibrium temperature, K ; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Liquid
  • Closed cell
  • 6
  • POMD
  • 6
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 6
  • Normal melting temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 6
  • Solid-liquid equilibrium temperature, K ; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Liquid
  • Closed cell
  • 6
  • POMD
  • 7
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 8
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 5
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 5
  • VISOBS:UFactor:2
  • 52
  • POMD
  • 5
  • 6
  • Vapor or sublimation pressure, kPa ; Liquid
  • Mole fraction - 5; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Crystal - 6
  • Closed cell
  • 84
  • POMD
  • 6
  • 1
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 1 - 1
  • VISOBS:UFactor:2
  • 4
  • POMD
  • 6
  • 1
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 2 - 1
  • VISOBS:UFactor:2
  • 18
  • POMD
  • 6
  • 1
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 3 - 1
  • VISOBS:UFactor:2
  • 15
  • POMD
  • 2
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 1 - 2
  • VISOBS:UFactor:2
  • 5
  • POMD
  • 2
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 2 - 2
  • VISOBS:UFactor:2
  • 18
  • POMD
  • 2
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 3 - 2
  • VISOBS:UFactor:2
  • 17
  • POMD
  • 6
  • 3
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 2 - 3
  • VISOBS:UFactor:2
  • 22
  • POMD
  • 6
  • 3
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 3 - 3
  • VISOBS:UFactor:2
  • 10
  • POMD
  • 6
  • 3
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 1 - 3
  • VISOBS:UFactor:2
  • 3
  • POMD
  • 6
  • 4
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 4
  • VISOBS
  • 12
  • POMD
  • 6
  • 4
  • Liquid-liquid equilibrium temperature, K ; Liquid mixture 1
  • Mole fraction - 4; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • VISOBS:UFactor:6
  • 13
  • POMD
  • 6
  • 4
  • Vapor or sublimation pressure, kPa ; Liquid
  • Mole fraction - 4; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Crystal 1 - 6
  • Closed cell
  • 84
  • POMD
  • 7
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • VISOBS
  • 23
  • POMD
  • 7
  • 6
  • Liquid-liquid equilibrium temperature, K ; Liquid mixture 1
  • Mole fraction - 7; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • VISOBS:UFactor:6
  • 16
  • POMD
  • 8
  • 6
  • Liquid-liquid equilibrium temperature, K ; Liquid mixture 1
  • Mole fraction - 8; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • VISOBS:UFactor:4
  • 13
  • POMD
  • 8
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 8; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 8
  • VISOBS
  • 19