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

Measurement and Modeling of Solubility of para-tert-Butylbenzoic Acid in Pure and Mixed Organic Solvents at Different Temperatures

Aniya, V.[Vineet], De, D.[Debiparna], Mohammed, A. M.[Abdul Muqeet], Thella, P. K.[Prathap K.], Satyavathi, B.[Bankupalli]
J. Chem. Eng. Data 2017, 62, 4, 1411-1421
ABSTRACT
The solid liquid phase equilibrium of para-tert-butylbenzoic acid in methanol, ethanol acetic acid, propan-2-ol, hexane, toluene, 1-octanol, para-tert-butyltoluene, methyl 4-tert-butylbenzoate, and binary (methanol + methyl 4-tert-butylbenzoate) mixed solvent have been determined experimentally within the temperature range of 293.15 333.15 K at atmospheric pressure using a static equilibrium method. The solubility of para-tert-butylbenzoic acid increased with the increase in temperature for the pure solvents, while in the case of methanol + methyl 4-tert-butylbenzoate a maximum solubility effect is achieved at 0.6115 solute-free mole fraction of methanol. The experimental solubility data in pure and binary solvent system were correlated by the modified Apelbat equation, the h (Buchowski) equation, and the NRTL model, among which the modified Apelbat equation provided better agreement than those with the other models. Furthermore, to understand the nature of interactions involved in a solute solvent system, the dissolution thermodynamic properties, including enthalpy, entropy, and Gibbs free energy, were determined. This experimental data will be an aid for the design and optimization of the separation and purification processes involving para-tert-butylbenzoic acid.
Compounds
# Formula Name
1 CH4O methanol
2 C2H6O ethanol
3 C2H4O2 acetic acid
4 C3H8O propan-2-ol
5 C6H14 hexane
6 C7H8 toluene
7 C8H18O octan-1-ol
8 C11H16 1-(1,1-dimethylethyl)-4-methylbenzene
9 C12H16O2 methyl 4-tert-butylbenzoate
10 C11H14O2 4-(1,1-dimethylethyl)benzoic acid
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
  • 10
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 10
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 10
  • Mole fraction - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 9
  • POMD
  • 2
  • 10
  • Mole fraction - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 9
  • POMD
  • 3
  • 10
  • Mole fraction - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 9
  • POMD
  • 4
  • 10
  • Mole fraction - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 9
  • POMD
  • 10
  • 5
  • Mole fraction - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 9
  • POMD
  • 10
  • 6
  • Mole fraction - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 9
  • POMD
  • 10
  • 7
  • Mole fraction - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 9
  • POMD
  • 8
  • 10
  • Mole fraction - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 9
  • POMD
  • 10
  • 9
  • Mole fraction - 10 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 9
  • POMD
  • 1
  • 10
  • 9
  • Mole fraction - 10 ; Liquid
  • Solvent: Mole fraction - 1; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 10
  • Chromatography
  • 81