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

Solubility Measurement and Modeling of 2-Amino-4,6-dichoropyrimidine in Ten Pure Solvents and (Ethyl Acetate + Ethanol) Solvent Mixtures

Li, Shasha, Liu, Yong, Yin, Fan, Ye, Xiangyue
J. Chem. Eng. Data 2018, 63, 10, 3715-3726
ABSTRACT
The knowledge of solubility and solution thermodynamics for 2-amino-4,6-dichoropyrimidine in different solvents is essential for its purification and further theoretical studies. In this work, the solid-liquid equilibrium for 2-amino-4,6-dichoropyrimidine in ten neat solvents (methanol, ethanol, n-propanol, isopropanol, acetone, acetonitrile, ethyl acetate, 1,4-dioxane, toluene and cyclohexane) and binary liquid mixtures (ethyl acetate + ethanol) was established with the isothermal saturation method at temperatures T = (278.15 to 318.15) K under pressure of 101.2 kPa, and the solubility of 2-amino-4,6-dichoropyrimidine in these solvents were determined by a high-performance liquid chromatography (HPLC). In general, the equilibrium solubility was highest in 1,4-dioxane and lowest in cyclohexane. The achieved solubility values in monosolvents were correlated by the modified
Compounds
# Formula Name
1 C4H3Cl2N3 2-amino-4,6-dichloropyrimidine
2 CH4O methanol
3 C3H8O propan-1-ol
4 C3H8O propan-2-ol
5 C2H6O ethanol
6 C7H8 toluene
7 C4H8O2 ethyl acetate
8 C2H3N acetonitrile
9 C4H8O2 1,4-dioxane
10 C6H12 cyclohexane
11 C3H6O acetone
12 C7H6ClNO2 2-amino-4-chlorobenzoic 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
  • 1
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 2
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 11
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 7
  • POMD
  • 1
  • 8
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 8
  • POMD
  • 1
  • 7
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 99
  • POMD
  • 12
  • 11
  • Mole fraction - 12 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 12
  • Chromatography
  • 4