Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Cyclic alkylene carbonates. Experiment and first principle calculations for prediction of thermochemical properties

Verevkin, S. P.[Sergey P.], Emel yanenko, V. N.[Vladimir N.], Toktonov, A. V.[Alexey V.], Chernyak, Y.[Yury], Schaffner, B.[Benjamin], Borner, A.[Armin]
J. Chem. Thermodyn. 2008, 40, 9, 1428-1432
ABSTRACT
The standard molar enthalpies of formation of ethylene carbonate, propylene carbonate, and butylene carbonate were measured using combustion calorimetry. Ab initio calculations of molar enthalpies of formation of alkylene carbonates were performed using the G3MP2 method. The calculated values are in excellent agreement with available experimental data. Ring strain corrections were quantified for the refinement of the group-contribution method for prediction of enthalpies of formation and vaporization of alkylene carbonates.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 H2O water
3 O2 oxygen
4 C3H4O3 ethylene carbonate
5 C4H6O3 4-methyl-1,3-dioxolan-2-one
6 C5H8O3 1,2-butylene carbonate
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
  • 4
  • Mass density, kg/m3 ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Pycnometric method
  • 1
  • POMD
  • 6
  • Mass density, kg/m3 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Pycnometric method
  • 1
  • RXND
  • 4
  • 1
  • 2
  • 3
  • Molar enthalpy of reaction, kJ/mol
  • Static bomb calorimetry
  • 1
  • RXND
  • 5
  • 1
  • 2
  • 3
  • Molar enthalpy of reaction, kJ/mol
  • Static bomb calorimetry
  • 1
  • RXND
  • 6
  • 1
  • 2
  • 3
  • Molar enthalpy of reaction, kJ/mol
  • Static bomb calorimetry
  • 1