Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Relationships between fusion, solution, vaporization and sublimation enthalpies of substituted phenols

Yagofarov, M. I.[Mikhail I.], Nagrimanov, R. N.[Ruslan N.], Solomonov, B. N.[Boris N.]
J. Chem. Thermodyn. 2017, 105, 50-57
ABSTRACT
In this work a method for determination of sublimation and vaporization enthalpies of substituted phenols was developed. This method is a modification of solution calorimetry approach. Modification is based on the novel relations, which bind solution, vaporization and sublimation enthalpies at 298.15 K and fusion enthalpy at the melting temperature. According to novel relations the equations for calculating sublimation and vaporization enthalpies at 298.15 K were offered. Calculated values of sublimation and vaporization enthalpies of phenol derivatives containing alkyls, halogens, OCH3, NO2, COCH3, COOCH3 groups, and dihydroxybenzenes were compared with literature data (298.15 K) obtained by conventional methods. In most of the cases divergence does not exceed 2-3%.
Compounds
# Formula Name
1 C6H5NO3 4-nitrophenol
2 C6H5NO3 3-nitrophenol
3 C6H5ClO 3-chlorophenol
4 C10H14O 4-(1,1-dimethylethyl)phenol
5 C7H8O2 3-methoxyphenol
6 C7H8O2 4-methoxyphenol
7 C8H8O3 methyl 4-hydroxybenzoate
8 C8H8O2 4'-hydroxyacetophenone
9 C6H6 benzene
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
  • 9
  • 1
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1
  • POMD
  • 9
  • 2
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 2; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1
  • POMD
  • 9
  • 3
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 3; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1
  • POMD
  • 9
  • 4
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 4; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1
  • POMD
  • 9
  • 5
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 5; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Titration calorimetry
  • 1
  • POMD
  • 9
  • 6
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 6; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1
  • POMD
  • 9
  • 7
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 7; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1
  • POMD
  • 9
  • 8
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 8; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1