Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Solubility of 1,1-diamino-2,2-dinitroethylene in different pure solvents and binary mixtures (dimethyl sulfoxide p water) and (N,N-dimethylformamide p water) at different temperatures

Liu, L.[Lu], Li, H.[Hongzhen], Zhou, X.[Xiaoqing], Huang, Q.[Qi], Yang, H.[Haijun]
Fluid Phase Equilib. 2018, 460, 95-104
ABSTRACT
The solubility of 1,1-diamino-2,2-dinitroethylene (FOX-7) in dimethyl sulfoxide (DMSO), N-methyl-2- pyrrolidone (NMP), N,N-dimethylformamide (DMF), N,N-diethylformamide (DEF), 1,4-butyrolactone, cyclohexanone, ethyl acetate, 1,4-dioxane, water, binary solvent mixtures of (DMSO or DMF) p water was measured by a polythermal method at the atmospheric pressure and various temperatures. The results showed that the solubility in those selected solvents increases with temperature increasing. All of solubility data were correlated with modified Apelblat model, Yaws model and ideal solution model (Van't Hoff equation). Three of them gave satisfactory correlations. Furthermore, the dissolution enthalpy, entropy, and Gibbs free energy of FOX-7 in different solvents were calculated using the modified Apelblat model and the Van't Hoff equation based on the experimental data. The results showed that the dissolution processes of FOX-7 in these solvents are endothermic and entropy-drivien, which provides a banausic guidance for further crystallization researches of FOX-7.
Compounds
# Formula Name
1 C2H4N4O4 1,1-diamino-2,2-dinitroethene
2 C2H6OS dimethyl sulfoxide
3 C5H9NO N-methylpyrrolidone
4 C3H7NO dimethylformamide
5 C5H11NO N,N-diethylformamide
6 C4H6O2 .gamma.-butyrolactone
7 C6H10O cyclohexanone
8 C4H8O2 ethyl acetate
9 C4H8O2 1,4-dioxane
10 H2O water
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
  • 2
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal methed
  • 10
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal methed
  • 5
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal methed
  • 7
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal methed
  • 6
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal methed
  • 10
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal methed
  • 7
  • POMD
  • 1
  • 8
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal methed
  • 8
  • POMD
  • 1
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal methed
  • 7
  • POMD
  • 1
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal methed
  • 9
  • POMD
  • 1
  • 2
  • 10
  • Mole fraction - 1 ; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal method
  • 49
  • POMD
  • 1
  • 4
  • 10
  • Mole fraction - 1 ; Liquid
  • Solvent: Mole fraction - 4; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • polythermal method
  • 44