Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Solubility and solution thermodynamics of sorbic acid in eight pure organic solvents

Fang, J.[Jing], Zhang, M.[Meijing], Zhu, P.[Peipei], Ouyang, J.[Jinbo], Gong, J.[Junbo], Chen, W.[Wei], Xu, F.[Fengxia]
J. Chem. Thermodyn. 2015, 85, 202-209
ABSTRACT
By the gravimetric method, the solubility of sorbic acid in eight solvents including ethanol, 2-propanol, methanol, 1-butanol, ethyl acetate, methyl tert-butyl ether, acetone and acetonitrile was determined over a temperature range from 285.15 to K at atmospheric pressure. For the temperature range investigated, the solubility of sorbic acid in the solvents increased with increasing temperature. The experimental values were correlated with the linear solvation energy relationship, modified Apelblat equation, kh equation, non-random two-liquid (NRTL) model, and Wilson model. On the other hand, the enthalpy, entropy and Gibbs free energy of dissolution were obtained from these solubility values by using the van t Hoff and Gibbs equations. The excess enthalpy of solution was estimated on the basis of kh equation. Furthermore, the a priori predictive model COSMO-RS was employed to predict the solubility of sorbic acid in selected solvents and reasonable agreement with experimental values is achieved.
Compounds
# Formula Name
1 C6H8O2 2,4-hexadienoic acid
2 C2H6O ethanol
3 C3H8O propan-2-ol
4 CH4O methanol
5 C4H10O butan-1-ol
6 C4H8O2 ethyl acetate
7 C5H12O 2-methoxy-2-methylpropane
8 C3H6O acetone
9 C2H3N acetonitrile
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
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 3
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 4
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 5
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 7
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 8
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 9
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • POMD
  • 2
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 3
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 8
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 9
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9