Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic properties of three-ring aza-aromatics. 1. Experimental results for phenazine and acridine, and mutual validation of experiments and computational methods

Chirico, R. D.[Robert D.], Kazakov, A. F.[Andrei F.], Steele, W. V.[William V.]
J. Chem. Thermodyn. 2010, 42, 5, 571-580
ABSTRACT
Measurements leading to the calculation of thermodynamic properties for phenazine (Chemical Abstracts registry number [92-82-0]) in the ideal-gas state are reported. Experimental methods included adiabatic heat-capacity calorimetry, inclined-piston manometry, and combustion calorimetry. Thermodynamic properties for acridine (Chemical Abstracts registry number [260-94-6]) were reported previously and included those measured with adiabatic heat-capacity calorimetry, comparative ebulliometry, inclinedpiston manometry, and combustion calorimetry. New measurement results for acridine reported here are densities determined with a vibrating-tube densimeter and heat capacities for the liquid phase at saturation pressure determined with a differential-scanning calorimeter (d.s.c.). All critical properties were estimated. Molar entropies for the ideal-gas state were derived for both compounds at selected temperatures. Independent calculations of entropies for the ideal-gas state were performed at the B3LYP/6- 31+G(d, p) model chemistry for phenazine and acridine. These are shown to be in excellent accord with the calorimetric results. All results are compared with experimental property values reported in the literature.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 N2 nitrogen
3 H2O water
4 O2 oxygen
5 C12H8N2 phenazine
6 C13H9N acridine
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
  • 5
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Gas
  • Adiabatic calorimetry
  • 1
  • POMD
  • 5
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Gas
  • Adiabatic calorimetry
  • 1
  • POMD
  • 5
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Vacuum adiabatic calorimetry
  • 30
  • POMD
  • 5
  • Molar heat capacity at constant pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Vacuum adiabatic calorimetry
  • 5
  • POMD
  • 5
  • Molar heat capacity at saturation pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Vacuum adiabatic calorimetry
  • 72
  • POMD
  • 5
  • Molar heat capacity at saturation pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Vacuum adiabatic calorimetry
  • 10
  • POMD
  • 5
  • Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Vacuum adiabatic calorimetry
  • 30
  • POMD
  • 5
  • Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Vacuum adiabatic calorimetry
  • 5
  • POMD
  • 5
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Inclined piston gauge
  • 5
  • POMD
  • 5
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Inclined piston gauge
  • 7
  • POMD
  • 5
  • Molar entropy, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Vacuum adiabatic calorimetry
  • 30
  • POMD
  • 5
  • Molar entropy, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Vacuum adiabatic calorimetry
  • 5
  • POMD
  • 6
  • Molar heat capacity at saturation pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • SDSC:UFactor:0.5
  • 8
  • POMD
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Vibrating tube method
  • 6
  • RXND
  • 5
  • 1
  • 2
  • 3
  • 4
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1