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

Solubility Determination and Thermodynamic Modeling of Buprofezin in Different Solvents and Mixing Properties of Solutions

Chen, Xiaoying, Zhou, Zehua, Chen, Jingjing, Chu, Chu, Zheng, Jianli, Wang, Shiting, Jia, Wenping, Zhao, Jia, Li, Rongrong, Han, Deman
J. Chem. Eng. Data 2019, 64, 3, 1177-1186
ABSTRACT
In this work, the equilibrium solubility of buprofezin in different pure solvents was determined. The mole solubility of buprofezin in these studied pure solvents increased with increasing temperature. The solubility data decreased according to the following order: toluene greater than ethyl acetate greater than DMF greater than acetone greater than 1-octanol greater than 1-butanol greater than n-propanol greater than acetonitrile greater than isopropanol greater than ethanol greater than methanol greater than water. The results were correlated with four thermodynamic models (the modified Apelblat equation, poundsfh equation, NRTL model and Wilson model), and the values of RMSD and RAD are no more than 27.26 e10-4, 2.76% respectively. Due to the maximum values of RAD and RMSD were 1.58 s and 3.77 e10-4 in modified Apelblat equation, which indicate that it is a suitable model to describe the results. Besides, the mixing Gibbs energy, mixing enthalpy and mixing entropy were computed. The values of poundsGmixG are negative in this experiment, therefore the dissolution process is a spontaneous and favorable process, and the poundsGmixS are all positive, which indicate the dissolving process is entropy favorable as well.
Compounds
# Formula Name
1 C16H23N3OS buprofezin
2 CH4O methanol
3 C2H6O ethanol
4 C3H8O propan-1-ol
5 C3H8O propan-2-ol
6 C4H10O butan-1-ol
7 C8H18O octan-1-ol
8 C3H6O acetone
9 C7H8 toluene
10 C4H8O2 ethyl acetate
11 C2H3N acetonitrile
12 C3H7NO dimethylformamide
13 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
  • 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
  • 10
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 8
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 12
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 11
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10
  • POMD
  • 1
  • 13
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 10