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

Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols

Roganov, G. N., Pisarev, P. N.[Pavel N.], Emel'yanenko, V. N., Verevkin, S. P.[Sergey P.]
J. Chem. Eng. Data 2005, 50, 4, 1114-1124
ABSTRACT
This work has been undertaken to revise the group-additivity values necessary for predicting standard enthalpies of formation and vaporization enthalpies of aliphatic alcohols by means of Benson s groupadditivity scheme at the reference temperature T ) 298.15 K. The database on the molar enthalpies of vaporization has been extended with measurements on some linear alcohols (1-hexanol, 1-heptanol, and 1-nonanol) and branched alkanols (2-hexanol, 5-methyl-3-hexanol, 2-methyl-2-hexanol, 3-ethyl-3-pentanol, 2-ethyl-1-hexanol, 2-methyl-2-heptanol, 3,5,5-trimethyl-1-hexanol, and 2,6-dimethyl-4-heptanol) using the transpiration method. The data were obtained from the temperature dependence of the vapor pressure measured by the transpiration method. A simultaneous compilation and evaluation of data for enthalpies in the liquid and in the gaseous phase together with vaporization enthalpies have been performed, thereby giving a basis for the validation of experimental results. The group-additivity parameters useful in the application of the Benson correlation are presented in tabular form, together with a description of their evaluation.
Compounds
# Formula Name
1 C6H14O hexan-1-ol
2 C7H16O heptan-1-ol
3 C9H20O nonan-1-ol
4 C6H14O 2-hexanol
5 C7H16O 5-methyl-3-hexanol
6 C7H16O 2-methyl-2-hexanol
7 C7H16O 3-ethyl-3-pentanol
8 C8H18O 2-heptanol, 2-methyl-
9 C8H18O 2-ethyl-1-hexanol
10 C9H20O 3,5,5-trimethyl-1-hexanol
11 C9H20O 2,6-dimethyl-4-heptanol
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
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • TRANSPIR:UFactor:1.5
  • 33
  • POMD
  • 2
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 24
  • POMD
  • 3
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 29
  • POMD
  • 4
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 31
  • POMD
  • 5
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 13
  • POMD
  • 6
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 14
  • POMD
  • 7
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 13
  • POMD
  • 8
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 14
  • POMD
  • 9
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 13
  • POMD
  • 10
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 13
  • POMD
  • 11
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 13