Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Solubility of D-phenylglycine methyl ester hydrochloride in water and in organic individual or mixed solvents: Experimental data and results of thermodynamic modeling

Sun, H.[Hua], Liu, B.[Baoshu], Ren, K.[Kai], Li, J.[Jing]
Fluid Phase Equilib. 2016, 417, 62-69
ABSTRACT
The solubility of D-phenylglycine methyl ester hydrochloride in water, methanol, ethanol, acetone, ethyl acetate, and toluene as well as in methanol-ethyl acetate and methanol-toluene binary mixtures with different compositions was measured under atmospheric pressure and from 283.15 K to 333.15 K using a dynamic laser method. Experimental data were correlated with the modified Apelblat, combined nearly ideal binary solvent/Redlich-Kister, and nonrandom two-liquid models. Computational results showed that the solubility of D-phenylglycine methyl ester hydrochloride increased monotonically with increasing temperature in individual and mixed solvents. It also increased monotonically with increasing methanol concentration in binary mixtures. The evaluation of model accuracy and applicability demonstrated that all models provided good fits. Changes in the standard enthalpy, entropy, and Gibbs free energy of D-phenylglycine methyl ester hydrochloride upon dissolution were calculated to obtain thermodynamics data. The results showed that the dissolution followed a non-spontaneous and endothermic process, and in most cases enthalpy was the main contributing parameter.
Compounds
# Formula Name
1 CH4O methanol
2 C2H6O ethanol
3 C3H6O acetone
4 C4H8O2 ethyl acetate
5 C7H8 toluene
6 H2O water
7 C9H12ClNO2 D-phenylglycine methyl ester hydrochloride
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
  • 7
  • Mole fraction - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • laser monitering technique
  • 6
  • POMD
  • 2
  • 7
  • Mole fraction - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • laser monitering technique
  • 6
  • POMD
  • 3
  • 7
  • Mole fraction - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • laser monitering technique
  • 6
  • POMD
  • 4
  • 7
  • Mole fraction - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • laser monitering technique
  • 6
  • POMD
  • 5
  • 7
  • Mole fraction - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • laser monitering technique
  • 6
  • POMD
  • 6
  • 7
  • Mole fraction - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • laser monitering technique
  • 6
  • POMD
  • 1
  • 4
  • 7
  • Mole fraction - 7 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • laser monitering technique
  • 24
  • POMD
  • 1
  • 5
  • 7
  • Mole fraction - 7 ; Liquid
  • Temperature, K; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 7
  • laser monitering technique
  • 24