Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Solubility of novel open-chain crown ether bridged diphosphates in supercritical carbon dioxide

Ren, Q.[Qilong], Duan, D.[Di], Zhang, H.[Hai], Su, B.[Baogen], Zhang, Z.[Zhiguo], Bao, Z.[Zongbi], Yang, Y.[Yiwen]
J. Chem. Thermodyn. 2013, 67, 40-47
ABSTRACT
The solubility of newly synthesized chelating agents, i.e., tetraethylene glycol bis (2-ethylhexyl) dimethyl diphosphate (EG4EH), tetraethylene glycol bis (n-octyl) dimethyl diphosphate (EG4Oct), and tetraethylene glycol bis (2-butoxyethyl) dimethyl diphosphate (EG4BOE) in supercritical carbon dioxide (scCO2) were determined at temperatures ranging from (318.15 to 333.15) K and pressures ranging from (12 to 21) MPa. Solubility increases in the order of EG4Oct (MW = 606.33) less than EG4BOE (MW = 582.26) less than EG4EH (MW = 606.33), indicating that branched side chains of the ligands play an important part in increasing solubility in scCO2. Semi empirical density-based models proposed by Bartle and Chrastil were used to correlate the experimental data, and AARD values were calculated to be (1.2 to 2.9)% and (0.40 to 0.93)% for Bartle and Chrastil model, respectively. Additionally, the partial molar volumes of those compounds were estimated following the theory developed by Kumar and Johnston.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 C26H56O11P2 tetraethylene glycol bis(2-ethylhexyl) dimethyl diphosphate
3 C26H56O11P2 tetraethylene glycol bis(n-octyl) dimethyl diphosphate
4 C22H48O13P2 tetraethylene glycol bis(2-butoxyethyl) dimethyl diphosphate
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
  • 1
  • 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
  • Phase equilibration
  • 20
  • POMD
  • 3
  • 1
  • 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
  • Phase equilibration
  • 20
  • POMD
  • 4
  • 1
  • 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
  • Phase equilibration
  • 20