Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Deduction of Physicochemical Properties from Solubilities: 2,4-Dihydroxybenzophenone, Biotin, and Caprolactam as Examples

Abraham, M. H.[Michael H.], Acree, Jr., W. E.[William E.], Brumfield, M.[Michela], Hart, E.[Erin], Pipersburgh, L.[Lila], Mateja, K.[Katherine], Dai, C.[Colleen], Grover, D.[Damini], Zhang, S.[Shoshana]
J. Chem. Eng. Data 2015, 60, 5, 1440-1446
ABSTRACT
Solubilities of 2,4-dihydroxybenzophenone have been measured at 298 K in 19 organic solvents. Combination with a known value of the solubility in water enables corresponding partition coefficients from water to these solvents to be deduced. It is shown that solubilities, via the partition coefficients, can yield the Abraham descriptors for 2,4-dihydroxybenzophenone, and that these, in turn, can be used to estimate a very large number of further solubilities, partition coefficients, and values of biological and environmental properties. This method of extracting information from solubilities is further illustrated using literature data on solubilities of biotin and of caprolactam.
Compounds
# Formula Name
1 C13H10O3 2,4-dihydroxybenzophenone
2 C6H14 hexane
3 C7H16 heptane
4 C8H18 octane
5 C6H12 cyclohexane
6 C7H14 methylcyclohexane
7 C8H18 2,2,4-trimethylpentane
8 C7H8 toluene
9 C8H10 ethylbenzene
10 C8H10 1,2-dimethylbenzene
11 C8H10 1,3-dimethylbenzene
12 C8H10 1,4-dimethylbenzene
13 C6H5Cl chlorobenzene
14 C4H10O butan-1-ol
15 C5H12O pentan-1-ol
16 C6H14O hexan-1-ol
17 C7H16O heptan-1-ol
18 C8H18O octan-1-ol
19 C4H10O butan-2-ol
20 C6H14O diisopropyl ether
21 C4H10O2 2-ethoxyethan-1-ol
22 C5H12O2 2-isopropoxyethanol
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 - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 4
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 5
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 6
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 8
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 9
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 10
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 11
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 12
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 13
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 14
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 15
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 16
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 17
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 18
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 19
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 20
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 21
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1
  • POMD
  • 22
  • 1
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • Spectrophotometric analysis
  • 1