Thermodynamics Research Center, ThermoML : Journal of Chemical and Engineering Data

Air-Water Partitioning of C5 and C6 Alkanones: Measurement, Critical Compilation, Correlation, and Recommended Data

Hovorka, S.[Stepan], Vrbka, P.[Pavel], Bermudez-Salguero, C.[Carolina], Bohme, A.[Alexander], Dohnal, V.[Vladimir]
J. Chem. Eng. Data 2019, 64, 12, 5765-5774
ABSTRACT
Air-water partitioning of all nine C5 and C6 isomeric alkanones (namely pentan-2-one, pentan-3-one, 3-methylbutan-2-one, hexan-2-one, hexan-3-one, 3-methylpentan-2-one, 4- methylpentan-2-one, 2-methylpentan-3-one, and 3,3-dimethylbutan-2-one) in water was examined at several temperatures in the range from (273 to 333) K using the inert gas stripping technique. Results are reported in the form of air-water partition coefficients K aw and limiting (infinite dilution) activity coefficients 1 . A comprehensive critical review is further presented of such literature data as well as data on respective derivative thermal properties (enthalpies and heat capacities of hydration and dissolution). For each alkanone, the data measured in this work together with those reported previously in the literature were correlated with a suitable model equation providing adequate simultaneous description of the equilibrium measurements and the calorimetric information. As a result, recommended temperature dependences K aw (T ) and 1 (T ) of superior accuracy were established. The variation of K aw and 1 with temperature and alkanone molecular structure was overviewed and briefly discussed. Furthermore, the performance of six predictive approaches to estimate K aw (T ) and 1 (T ) of the alkanones was tested.
Compounds
# Formula Name
1 C5H10O pentan-2-one
2 C5H10O pentan-3-one
3 C5H10O 3-methyl-2-butanone
4 C6H12O 2-hexanone
5 C6H12O 3-hexanone
6 C6H12O 3-methyl-2-pentanone
7 C6H12O 4-methylpentan-2-one
8 C6H12O 2-methyl-3-pentanone
9 C6H12O 3,3-dimethyl-2-butanone
10 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
  • 1
  • 10
  • Activity coefficient - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 1; Liquid
  • Liquid
  • inert gas stripping
  • 8
  • POMD
  • 2
  • 10
  • Activity coefficient - 2 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 2; Liquid
  • Liquid
  • inert gas stripping
  • 13
  • POMD
  • 3
  • 10
  • Activity coefficient - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 3; Liquid
  • Liquid
  • inert gas stripping
  • 6
  • POMD
  • 4
  • 10
  • Activity coefficient - 4 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 4; Liquid
  • Liquid
  • inert gas stripping
  • 6
  • POMD
  • 5
  • 10
  • Activity coefficient - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 5; Liquid
  • Liquid
  • inert gas stripping
  • 6
  • POMD
  • 6
  • 10
  • Activity coefficient - 6 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 6; Liquid
  • Liquid
  • inert gas stripping
  • 6
  • POMD
  • 7
  • 10
  • Activity coefficient - 7 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 7; Liquid
  • Liquid
  • inert gas stripping
  • 7
  • POMD
  • 8
  • 10
  • Activity coefficient - 8 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 8; Liquid
  • Liquid
  • inert gas stripping
  • 6
  • POMD
  • 9
  • 10
  • Activity coefficient - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Mole fraction - 9; Liquid
  • Liquid
  • inert gas stripping
  • 6