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

Measurements of Water Solubilities and 1-Octanol/Water Partition Coefficients and Estimations of Henry s Law Constants for Brominated Benzenes

Kuramochi, H.[Hidetoshi], Maeda, K.[Kouji], Kawamoto, K.[Katsuya]
J. Chem. Eng. Data 2004, 49, 3, 720-724
ABSTRACT
The water solubilities (S w) at various temperatures from 283 K to 308 K and 1-octanol/water partition coefficients (Kow) for four brominated benzenes (1,4-dibromobenzene, 1,2,4-tribromobenzene, 1,2,4,5- tetrabromobenzene, and hexabromobenzene) were measured by either the generator-column or the shakeflask method and the high-performance liquid chromatography method, respectively. These solubility data revealed not only the temperature dependence of S w, in the form of the enthalpy of solution (centssolH), but also the effect of bromine substitution on S w and centssolH. To estimate the activity coefficients (c w) of the brominated benzenes in water from the present S w data, enthalpies of fusion and melting points for those compounds were measured with a differential scanning calorimeter. Henry s Law constants (Hw) of the brominated benzenes were derived assuming that the obtained c w represented the infinite dilution activity coefficients (c w 8). Some physicochemical characteristics of brominated benzenes were also suggested by comparing the data in this study with that of chlorinated benzenes in the past studies.
Compounds
# Formula Name
1 H2O water
2 C8H18O octan-1-ol
3 C6H4Br2 1,4-dibromobenzene
4 C6H3Br3 1,2,4-tribromobenzene
5 C6H2Br4 1,2,4,5-tetrabromobenzene
6 C6Br6 hexabromobenzene
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
  • 3
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 3
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 4
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 4
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 5
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 5
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 6
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 6
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 3
  • 1
  • Mass concentration, kg/m3 - 3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 3
  • Chromatography
  • 3
  • POMD
  • 4
  • 1
  • Mass concentration, kg/m3 - 4 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 4
  • Chromatography
  • 3
  • POMD
  • 5
  • 1
  • Mass concentration, kg/m3 - 5 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 5
  • Chromatography
  • 3
  • POMD
  • 6
  • 1
  • Mass concentration, kg/m3 - 6 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 6
  • Chromatography
  • 3
  • POMD
  • 3
  • 2
  • 1
  • Amount concentration (molarity), mol/dm3 - 3 ; Liquid - 2
  • Temperature, K; Liquid - 2
  • Pressure, kPa; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 3; Liquid - 1
  • Liquid - 2
  • Liquid - 1
  • HPLC
  • 1
  • POMD
  • 2
  • 4
  • 1
  • Amount concentration (molarity), mol/dm3 - 2 ; Liquid - 2
  • Temperature, K; Liquid - 2
  • Pressure, kPa; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 2; Liquid - 1
  • Liquid - 2
  • Liquid - 1
  • HPLC
  • 1
  • POMD
  • 2
  • 5
  • 1
  • Amount concentration (molarity), mol/dm3 - 2 ; Liquid - 2
  • Temperature, K; Liquid - 2
  • Pressure, kPa; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 2; Liquid - 1
  • Liquid - 2
  • Liquid - 1
  • HPLC
  • 1
  • POMD
  • 6
  • 2
  • 1
  • Amount concentration (molarity), mol/dm3 - 2 ; Liquid - 2
  • Temperature, K; Liquid - 2
  • Pressure, kPa; Liquid - 2
  • Amount concentration (molarity), mol/dm3 - 2; Liquid - 1
  • Liquid - 2
  • Liquid - 1
  • HPLC
  • 1