Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Effect of the chemical structures of iron complexes on the solubilities in supercritical carbon dioxide

Haruki, M.[Masashi], Kobayashi, F.[Fumiya], Kihara, S.-i.[Shin-ichi], Takishima, S.[Shigeki]
Fluid Phase Equilib. 2011, 308, 1-2, 1-7
ABSTRACT
The solubilities of iron(II) cyclopentadienyl (Fe(cp)2), iron(II) acetylacetonate (Fe(acac)2) and iron(III) acetylacetonate (Fe(acac)3) in supercritical carbon dioxide (scCO2) were measured at 313 and 333 K to obtain new experimental data on the representative iron complexes and to investigate the effect of the ligand structures on the solubilities of the iron complexes. Solubility was measured using a semi-batch flow method. The measured solubilities of Fe(cp)2 and Fe(acac)3 in scCO2 were compared with the literature values to check the validity of the experimental method. Fe(cp)2 showed the highest solubility among the three iron complexes measured, followed by Fe(acac)2 and Fe(acac)3. The sigma-profile and apparent chemical potential of each iron complex were estimated using the quantum chemical calculation and COSMO-RS to examine the theoretical relationships between the chemical structures of the iron complexes and the solubilities in scCO2 from the viewpoint of the affinity between molecules.
Compounds
# Formula Name
1 C10H10Fe ferrocene
2 CO2 carbon dioxide
3 C10H14FeO4 bis(2,4-pentanedionato)iron
4 C15H21FeO6 iron, tris(2,4-pentanedionato-O,O')-, (oc-6-11)-
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
  • 2
  • 3
  • 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)
  • Crystal - 3
  • UV-vis spectrometry
  • 13
  • POMD
  • 2
  • 4
  • 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)
  • Crystal - 4
  • UV-vis spectrometry
  • 10
  • POMD
  • 1
  • 2
  • 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)
  • Crystal - 1
  • UV-vis spectrometry
  • 9