Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Solubility comparison and partial molar volumes of 1,2-hexanediol before and after end-group modification by methyl oxalyl chloride and ethyl oxalyl monochloride in supercritical CO2

Zhao, L.[Lu], Yang, H.-J.[Hai-Jian], Zhuofu, C.[Cai]
J. Chem. Thermodyn. 2013, 57, 46-53
ABSTRACT
Bis(methoxy oxalic)-1,2-haxenediester and bis(ethoxy oxalic)-1,2-haxenediester were synthesized by modifying the end groups of 1,2-hexanediol with methyl oxalyl chloride and ethyl oxalyl monochloride. The solubilities of all three compounds in supercritical carbon dioxide were determined at different conditions of pressures (8.8 to 18.8) MPa and temperatures (313, 333, and 353) K. Then, the solubility data were correlated with the Bartle model and the Chrastil model. The average absolute relative deviation (AARD) for the Bartle model was in the range of (3.89 to 25.46)% which is within a good approximation. The Chrastil model also showed satisfactory agreement and the AARD was in the range of (3.70 to 16.92)%. Furthermore, the partial molar volumes of those compounds were estimated following the theory developed by Kumar and Johnston.
Compounds
# Formula Name
1 C6H14O2 1,2-hexanediol
2 C12H18O8 1,2-hexanediol bis-(methoxycarbonylformate)
3 C14H22O8 1,2-hexanediol bis-(ethoxycarbonylformate)
4 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
  • 4
  • 1
  • Mass density, kg/m3 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 1; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 1
  • Unspecified
  • 15
  • POMD
  • 4
  • 1
  • Vapor or sublimation pressure, kPa ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 1; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 1
  • Visual Observation
  • 15
  • POMD
  • 2
  • 4
  • Mass density, kg/m3 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 2; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 2
  • Unspecified
  • 15
  • POMD
  • 2
  • 4
  • Vapor or sublimation pressure, kPa ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 2; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 2
  • Visual Observation
  • 15
  • POMD
  • 3
  • 4
  • Mass density, kg/m3 ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 3; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 3
  • Unspecified
  • 15
  • POMD
  • 3
  • 4
  • Vapor or sublimation pressure, kPa ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 3; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Crystal - 3
  • Visual Observation
  • 15