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

Solubility Determination and Model Correlation of Pymetrozine and Evaluation of the Effect of Solvent Properties and Composition

Zhu, A.[Anfeng], Hong, K.[Kun], Zhu, F.[Fengxia], Dai, B.[Benlin], Jiming, X.[Xu], Zhao, W.[Wei]
J. Chem. Eng. Data 2019, 64, 7, 3148-3155
ABSTRACT
In this research, the purpose is to study the solid-liquid equilibrium solubility of pymetrozine and the influence of the solvent effect on solubility. The solubility of pymetrozine was measured by using a static equilibrium method. The solubility of pymetrozine increases with increasing temperature, and the solubility from high to low is dimethyl sulfoxide (DMSO, 0.8623 * 10-2 , 298.15 K) greater than N,Ndimethylformamide (DMF, 0.5147 * 10-2 , 298.15 K) greater than N-methyl pyrrolidone (NMP, 0.2946 * 10-2 , 298.15 K) greater than 1,4-dioxane (0.6289 * 10-3 , 298.15 K) greater than 2- propanol (0.3913 * 10-3 , 298.15 K) greater than 1-butanol (0.3319 * 10-3 , 298.15 K); moreover, in the binary solvents system, solubility increases to a maximum with increasing temperature and DMF (and NMP, DMSO, 1,4-dioxane) and then decreases with further increase of the cosolvent. The relationships between solubility and temperature together with solvent composition were described by six common models. The values of relative average deviation and root-mean-square deviation were no larger than 1.03% and 6.70 * 10-5 , respectively. In order to choose the best model for pymetrozine, the Akaike information criterion (AIC) was used for assessing the relative suitability of selected models. Compared with calculation results of above models, the Apelblat equation is the best model for solubility correlation of pymetrozine in monosolvents because the value of AIC of the Apelblat equation is lowest and the value is -1113.03; besides, for mixed solvents, the Jouyban-Acree model is the best model. All in all, these correlation models were all appositeness for the solubility of pymetrozine in all experimental solvent systems.
Compounds
# Formula Name
1 C10H11N5O pymetrozine
2 C3H7NO dimethylformamide
3 C4H10O butan-1-ol
4 C3H8O propan-2-ol
5 C4H8O2 1,4-dioxane
6 C5H9NO N-methylpyrrolidone
7 C2H6OS dimethyl sulfoxide
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
  • 4
  • 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
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 6
  • POMD
  • 1
  • 2
  • 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
  • 7
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 9
  • POMD
  • 1
  • 2
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 54
  • POMD
  • 1
  • 6
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 54
  • POMD
  • 1
  • 7
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 36
  • POMD
  • 1
  • 5
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Solvent: Mass fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Chromatography
  • 42