Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Binary diffusion coefficients of phenolic compounds in subcritical water using a chromatographic peak broadening technique

Srinivas, K.[Keerthi], King, J. W.[Jerry W.], Howard, L. R.[Luke R.], Monrad, J. K.[Jeana K.]
Fluid Phase Equilib. 2011, 301, 2, 234-243
ABSTRACT
Infinite dilution diffusion coefficients of certain phenolic compounds were measured as a function of temperature in water slightly acidified with formic acid using the Taylor dispersion method. The diffusion coefficients calculated using the chromatographic peak broadening technique was found to increase exponentially with an increase in the temperature. The diffusion coefficients of the selected phenolic compounds did not vary as a function of their molecular weights and the diffusion coefficients of the phenolic compounds increased as a function of temperature (from 2.16 x 10-10 m2.s-1 at 298 K to 5.79 x 10-10 m2.s-1 at 413 K for malvidin-3,5-diglucoside). However, for some phenolic compounds such as gallic acid monohydrate, quercetin-3- A-D-glucoside, protocatechuic acid and (-)-epicatechin, there were difficulties in making measurements above temperatures of 352 K, 372 K, 392 K and 413 K, respectively, due to thermal degradation of the phenolic compounds in water above these temperatures. The experimentally-measured diffusion coefficients of the phenolic compounds were correlated as a function of temperature and solvent viscosity and were compared with those predicted using theoretical models. The validity of the Stokes-Einstein diffusion model in predicting the diffusion coefficients of the phenolic compounds in hot pressurized water was also evaluated.
Compounds
# Formula Name
1 C7H6O4 3,4-dihydroxybenzoic acid
2 C7H6O5 3,4,5-trihydroxybenzoic acid
3 C15H14O6 cis-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
4 C15H14O6 (+)-catechin
5 C21H20O12 isoquercitrin
6 C22H23ClO11 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl .beta.-D-glucopyranoside chloride
7 C29H35ClO17 malvidin-3,5-diglucoside chloride
8 H2O water
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
  • 8
  • Binary diffusion coefficient, m2/s ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 2; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Taylor dispersion method
  • 4
  • POMD
  • 1
  • 8
  • Binary diffusion coefficient, m2/s ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 1; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Taylor dispersion method
  • 6
  • POMD
  • 3
  • 8
  • Binary diffusion coefficient, m2/s ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 3; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Taylor dispersion method
  • 6
  • POMD
  • 4
  • 8
  • Binary diffusion coefficient, m2/s ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 4; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Taylor dispersion method
  • 7
  • POMD
  • 8
  • 5
  • Binary diffusion coefficient, m2/s ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 5; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Taylor dispersion method
  • 5
  • POMD
  • 6
  • 8
  • Binary diffusion coefficient, m2/s ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 6; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Taylor dispersion method
  • 7
  • POMD
  • 8
  • 7
  • Binary diffusion coefficient, m2/s ; Fluid (supercritical or subcritical phases)
  • Temperature, K; Fluid (supercritical or subcritical phases)
  • Mole fraction - 7; Fluid (supercritical or subcritical phases)
  • Pressure, kPa; Fluid (supercritical or subcritical phases)
  • Fluid (supercritical or subcritical phases)
  • Taylor dispersion method
  • 7