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

Solubility Measurement, Correlation, and Molecular Interactions of 3-Methyl-6-nitroindazole in Different Neat Solvents and Mixed Solvents from T = 278.15 to 328.15 K

Wang, L.[Li], Yang, W.[Wenge], Song, Y.[Yiyi], Gu, Y.[Yuanyun]
J. Chem. Eng. Data 2019, 64, 8, 3260-3269
ABSTRACT
Solubility and thermodynamic data of 3-Methyl-6-nitroindazole in eight pure solvents and three mixed solvents were obtained experimentally via the static equilibrium method within the temperature range of (278.15-328.15) K under atmospheric pressure. Whether in pure solvent system or a mixed system, the results show that mole fraction solubilities of 3-Methyl-6nitroindazole increased with increasing temperature. The maximum mole fraction solubilities of 3Methyl-6-nitroindazole was recorded in neat DMF and the minimum in water. The molecular interactions of 3-Methyl-6-nitroindazole with solvents were determined by the determination of activity coefficients of 3-Methyl-6-nitroindazole. Among the three groups of mixed solvents measuredthe molar fraction of 3-Methyl-6-nitroindazole in (DMF+water) system is the maximum. The experimental solubility values of 3-Methyl-6-nitroindazole were fitted well with five versatile models with R2 value of greater than0.99.
Compounds
# Formula Name
1 C8H7N3O2 3-methyl-6-nitroindazole
2 C3H7NO dimethylformamide
3 C4H8O2 ethyl acetate
4 C3H6O acetone
5 CH4O methanol
6 C4H8O tetrahydrofuran
7 C2H3N acetonitrile
8 C3H8O propan-1-ol
9 H2O water
10 C6H12 cyclohexane
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
  • gravimetric
  • 11
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 1
  • 8
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 1
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 11
  • POMD
  • 1
  • 2
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 88
  • POMD
  • 1
  • 6
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 88
  • POMD
  • 1
  • 4
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 88