Thermodynamics Research Center, ThermoML : Journal of Chemical and Engineering Data

Determination and Modeling of d-Histidine Solubility in Several Pure Solvents from 293.15 to 333.15 K

Li, W.[Wanxin], zhu, Y.[Yiting], Liu, Z.[Zhongtang], Fei, Z.[Zhenghao], Zhao, H.[Hongkun]
J. Chem. Eng. Data 2019, 64, 12, 5571-5577
ABSTRACT
Determination of the solubility of D-histidine in neat N-methyl-2-pyrrolidone (NMP), 1.4-dioxane, dimethyl sulfoxide (DMSO), ethylene glycol (EG), N,N-dimethylformamide (DMF), water, n-butanol, isobutanol, n-propanol, cyclohexane, isopropanol, methanol and ethanol was carried out via the shake flask method from 293.15 K to 333.15 K under ambient pressure of p = 101.2 kPa. The values of D-histidine solubility in the thirteen pure solvents increased with a rise of temperature. Highest value of mole fraction solubility of D-histidine was observed in the solvent of DMF, and lowest, in the solvent of methanol. The acquired solubility data in different solvents ranked as: DMF greater than NMP greater than DMSO greater than 1,4-dioxane greater than water greater than EG greater than n-butanol greater than isobutanol greater than n-propanol greater than cyclohexane greater than isopropanol greater than ethanol greater than methanol. It was correlated through the Apelblat equation. The largest root mean square deviation was 1.6410-3; and the maximum percentage of average relative deviation, 1.64. Additionally, the analysis of linear solvation energy relationship and molecular simulation were employed to study the solvent-solute and solvent-solvent interactions.
Compounds
# Formula Name
1 C6H9N3O2 D-histidine
2 H2O water
3 CH4O methanol
4 C2H6O ethanol
5 C3H8O propan-1-ol
6 C3H8O propan-2-ol
7 C4H10O butan-1-ol
8 C4H10O 2-methyl-1-propanol
9 C2H6OS dimethyl sulfoxide
10 C3H7NO dimethylformamide
11 C5H9NO N-methylpyrrolidone
12 C4H8O2 1,4-dioxane
13 C6H12 cyclohexane
14 C2H6O2 1,2-ethanediol
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
  • 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
  • 5
  • 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
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 8
  • 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
  • 9
  • POMD
  • 1
  • 10
  • 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
  • 12
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 13
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 14
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9