Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Solubility of three natural compounds with insecticidal activity in supercritical carbon dioxide: Experimental measurements and predictive modeling with the GC-EoS

Mazzei, Hernan, Ortega, Leonardo, Andreatta, Alfonsina E., Ganan, Nicolas A.
Fluid Phase Equilib. 2019, 493, 78-87
ABSTRACT
In this work, the solubility of thymoquinone, R-(+)-pulegone and 1-octen-3-ol in supercritical CO2 is determined in a range of conditions typical of supercritical fluid processes such as extraction, fractionation and impregnation. These compounds were selected based in their insecticidal activity which may enable to apply them as biopesticides. Solubility was measured using a semicontinuos method in the temperature range of 45-65 .deg.C and pressure of 8-12 MPa, at a CO2 flowrate of 0.05-0.10 g/min, which was verified to be low enough to ensure saturation. Solubilities were predicted using the Group Contribution Equation of State (GC-EoS) and compared to the experimental results, with a good agreement. Consistency of the data was tested using the density-based Chrastil equation.
Compounds
# Formula Name
1 C10H12O2 2-isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione
2 C10H16O (R)-5-methyl-2-(1-methylethylidene)cyclohexanone
3 C8H16O 1-octen-3-ol
4 C10H16 (R)-1-methyl-4-(1-methylethenyl)cyclohexene
5 C12H11N diphenylamine
6 CO2 carbon dioxide
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
  • 6
  • Mole fraction - 1 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Liquid - 1
  • UV-vis calibration data
  • 12
  • POMD
  • 2
  • 6
  • Mole fraction - 2 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Liquid - 2
  • gravimetric
  • 16
  • POMD
  • 3
  • 6
  • Mole fraction - 3 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Liquid - 3
  • gravimetric
  • 17
  • POMD
  • 4
  • 6
  • Mole fraction - 4 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Liquid - 4
  • gravimetric
  • 6
  • POMD
  • 5
  • 6
  • Mole fraction - 5 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 5
  • gravimetric
  • 6
  • POMD
  • 5
  • 6
  • Mole fraction - 5 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 5
  • spectrophotometric
  • 6