Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Ternary liquid-liquid equilibrium: Nitric acid - water - anisole/4-methyl anisole

Jana, C.[Chhayarani], Ray, P.[Parthasarathi], De, P.[Parameswar]
Fluid Phase Equilib. 2012, 314, 82-89
ABSTRACT
Nitration of anisole and 4-methyl anisole with aqueous nitric acid involves liquid liquid two phase (organic phase and aqueous acid phase) mixtures of nitric acid water anisole/4-methyl anisole. Nitric acid is not dissociated completely into nitronium ion, which is the nitrating agent and knowledge of its concentration in both phases is very important to study nitration reaction. The e-NRTL model modified for incomplete dissociation of nitric acid for predicting concentrations of nitronium ion, undissociated nitric acid, and water and anisole/4-methyl anisole in both phases has been used. Computations of phase split, extent of ionization of nitric acid were calculated by minimizing Gibbs free energy with modified Nelder - Mead procedure. Equilibrium data of liquid-liquid binary and ternary systems were collected experimentally and interaction parameters were obtained by fitting these data. LLE data for the studied systems, ionization equilibria of nitric acid, i.e. the concentration of nitronium ion in both phases and also methods for phase equilibria, which are not reported earlier are presented.
Compounds
# Formula Name
1 H2O water
2 HNO3 nitric acid
3 C7H8O anisole
4 C8H10O 1-methoxy-4-methylbenzene
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
  • 4
  • 1
  • Mole fraction - 4 ; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • UV spectrophotometer
  • 1
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid mixture 1
  • Temperature, K; Liquid mixture 1
  • Pressure, kPa; Liquid mixture 1
  • Liquid mixture 1
  • Liquid mixture 2
  • Titration method
  • 1
  • POMD
  • 3
  • 2
  • 1
  • Mole fraction - 3 ; Liquid mixture 2
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 3 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Titration method
  • Titration method
  • Titration method
  • 5
  • POMD
  • 4
  • 2
  • 1
  • Mole fraction - 4 ; Liquid mixture 2
  • Mole fraction - 1 ; Liquid mixture 1
  • Mole fraction - 4 ; Liquid mixture 1
  • Mole fraction - 1; Liquid mixture 2
  • Pressure, kPa; Liquid mixture 2
  • Temperature, K; Liquid mixture 2
  • Liquid mixture 2
  • Liquid mixture 1
  • Chromatography
  • Chromatography
  • Chromatography
  • 5