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

Solubility Modeling and Mixing Thermodynamics of Thiamphenicol in Water and Twelve Neat Organic Solvents from T = (278.15 to 318.15) K

Li, Xinbao, Wu, Mengqian, Cong, Yang, Du, Cunbin, Zhao, Hongkun
J. Chem. Eng. Data 2017, 62, 10, 3534-3541
ABSTRACT
In this work, the solid-liquid equilibrium for thiamphenicol in thirteen neat solvents (methanol, ethanol, n-propanol, isopropanol, n-butanol, acetone, acetonitrile, ethyl acetate, 2-butanone, toluene, water, N,N-dimethylformamide and 1,4-dioxane) was built with the static method at temperatures T = (278.15 to 318.15) K under pressure of 101.2 kPa, and the thiamphenicol solubilities in these solvents were determined by using high-performance liquid chromatography. Generally, the solubility data in mole fraction obeyed the following order from high to low in the selected solvents: N,N-dimethylformamide greater than acetone greater than methanol greater than 1,4-dioxane greater than 2-butanone greater than ethanol greater than acetonitrile greater than ethyl acetate greater than n-propanol greater than isopropanol greater than water greater than n-butanol greater than toluene. The NRTL model, modified Apelblat equation, Wilson model and Eh equation were employed to describe the solubility behavior of thiamphenicol in theses solvents. The maximum values of RMSD and RAD were 4.08 ~10-4 and 2.02 %, respectively, and the correlation results with modified Apelblat equation were best among the four models. Additionally, the mixing Gibbs energy, mixing enthalpy, mixing entropy, activity coefficient at infinitesimal concentration and reduced excess enthalpy were derived.
Compounds
# Formula Name
1 C12H15Cl2NO5S thiamphenicol
2 C4H8O butanone
3 C3H8O propan-1-ol
4 C4H10O butan-1-ol
5 C3H8O propan-2-ol
6 C2H6O ethanol
7 CH4O methanol
8 C7H8 toluene
9 C4H8O2 ethyl acetate
10 C2H3N acetonitrile
11 C4H8O2 1,4-dioxane
12 C3H7NO dimethylformamide
13 C3H6O acetone
14 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
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 10
  • 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
  • 6
  • 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
  • 5
  • 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
  • 7
  • POMD
  • 1
  • 8
  • 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
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 2
  • 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
  • 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