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

Octanol/Water Partition Coefficient of Substituted Benzene Derivatives Containing Halogens and Carboxyls: Determination Using the Shake-Flask Method and Estimation Using the Fragment Method

Qiao, Y.[Yl], Xia, S., Ma, P.
J. Chem. Eng. Data 2008, 53, 1, 280-282
ABSTRACT
Octanol/water partition coefficients Kow of 10 kinds of selected halogen benzoic acids were determined for the first time using the shake-flask method. Then, a set of group values and factors used to estimate the Kow of halogen benzoic acids were obtained. For estimation of the Kow of the selected compounds, the average absolute error of log Kow is 0.15, and the average relative error of Kow is 39 %.
Compounds
# Formula Name
1 H2O water
2 C8H18O octan-1-ol
3 C7H4ClFO2 2-chloro-3-fluorobenzoic acid
4 C7H4ClFO2 4-chloro-2-fluorobenzoic acid
5 C7H4BrFO2 2-bromo-5-fluorobenzoic acid
6 C7H4BrFO2 3-bromo-4-fluorobenzoic acid
7 C7H4BrFO2 4-bromo-2-fluorobenzoic acid
8 C7H4ClFO2 5-chloro-2-fluorobenzoic acid
9 C7H4ClFO2 2-chloro-4-fluorobenzoic acid
10 C7H4ClFO2 2-chloro-5-fluorobenzoic acid
11 C7H4BrClO2 5-bromo-2-chlorobenzoic acid
12 C7H4BrFO2 5-bromo-2-fluorobenzoic acid
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
  • 3
  • Amount concentration (molarity), mol/dm3 - 3 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 3; Liquid - 1
  • Temperature, K; Liquid - 2
  • Pressure, kPa; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • Shake-flask method.
  • 1
  • POMD
  • 2
  • 4
  • 1
  • Amount concentration (molarity), mol/dm3 - 4 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 4; Liquid - 1
  • Temperature, K; Liquid - 2
  • Pressure, kPa; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • Shake-flask method.
  • 1
  • POMD
  • 2
  • 5
  • 1
  • Amount concentration (molarity), mol/dm3 - 5 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 5; Liquid - 1
  • Pressure, kPa; Liquid - 2
  • Temperature, K; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • shake flask method.
  • 1
  • POMD
  • 2
  • 6
  • 1
  • Amount concentration (molarity), mol/dm3 - 6 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 6; Liquid - 1
  • Pressure, kPa; Liquid - 2
  • Temperature, K; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • shake flask method.
  • 1
  • POMD
  • 2
  • 1
  • 7
  • Amount concentration (molarity), mol/dm3 - 7 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 7; Liquid - 1
  • Pressure, kPa; Liquid - 2
  • Temperature, K; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • shake flask method.
  • 1
  • POMD
  • 2
  • 8
  • 1
  • Amount concentration (molarity), mol/dm3 - 8 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 8; Liquid - 1
  • Pressure, kPa; Liquid - 2
  • Temperature, K; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • shake flask method.
  • 1
  • POMD
  • 2
  • 9
  • 1
  • Amount concentration (molarity), mol/dm3 - 9 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 9; Liquid - 1
  • Pressure, kPa; Liquid - 2
  • Temperature, K; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • shake flask method.
  • 1
  • POMD
  • 2
  • 10
  • 1
  • Amount concentration (molarity), mol/dm3 - 10 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 10; Liquid - 1
  • Pressure, kPa; Liquid - 2
  • Temperature, K; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • shake flask method.
  • 1
  • POMD
  • 2
  • 1
  • 11
  • Amount concentration (molarity), mol/dm3 - 11 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 11; Liquid - 1
  • Pressure, kPa; Liquid - 2
  • Temperature, K; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • shake flask method.
  • 1
  • POMD
  • 2
  • 1
  • 12
  • Amount concentration (molarity), mol/dm3 - 12 ; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 12; Liquid - 1
  • Pressure, kPa; Liquid - 2
  • Temperature, K; Liquid - 2
  • Liquid - 2
  • Liquid - 1
  • shake flask method.
  • 1