Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic equilibrium of 4-hydroxy-2,5-dimethyl-3(2H)-furanone in different solvent systems

Xu, J.[Jinchao], Wang, Y.[Yongli], Wang, G.[Guan], Huang, C.[Cui], Hao, H.[Hongxun], Yin, Q.[Qiuxiang]
J. Chem. Thermodyn. 2016, 92, 12-20
ABSTRACT
Crystalline state 4-hydroxy-2,5-dimethyl-3(2H)-furanone with high purity was prepared by recrystallization. Powder X-ray diffraction pattern (PXRD) and differential scanning calorimetry (DSC) were used to identify and characterize the samples. The solubility of 4-hydroxy-2,5-dimethyl-3(2H)-furanone samples in six pure solvents and one kind of binary solvent system from (283.15 to 318.15) K was determined by using a gravimetric method under atmospheric pressure. To extend the application range of the experimental solubility data, the modified Apelblat equation, the van t Hoff equation and the kh equation were used to correlate the experimental solubility in the pure solvents. For the correlation of binary solvent systems, the CNIBS/R-K model and Jouyban Acree model were used instead. According to the Akaike Information Criterion (AIC), the kh equation was found to be better for pure solvent systems and the Jouyban Acree model was confirmed to be better for binary solvent systems. In addition, the dissolution thermodynamic properties of 4-hydroxy-2,5-dimethyl-3(2H)-furanone were also calculated by the van t Hoff equation.
Compounds
# Formula Name
1 C6H8O3 4-hydroxy-2,5-dimethyl-3(2H)-furanone
2 CH4O methanol
3 C2H6O ethanol
4 C4H8O2 ethyl acetate
5 C6H12O2 butyl ethanoate
6 C5H10O2 1-methylethyl ethanoate
7 H2O water
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
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric
  • 8
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric
  • 8
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Titration method
  • 8
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric
  • 8
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric
  • 8
  • POMD
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric
  • 8
  • POMD
  • 6
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric
  • 8
  • POMD
  • 3
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Gravimetric
  • 64