Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

S6 Isomer of C60(CF3)12: Synthesis, properties and thermodynamic functions

Romanova, N. A.[Natalia A.], Papina, T. S.[Tat'yana S.], Luk'yanova, V. A.[Vera A.], Buyanovskaya, A. G.[Anastasiya G.], Varuschenko, R. M.[Raisa M.], Druzhinina, A. I.[Anna I.], Goryunkov, A. A.[Alexey A.], Markov, V. Y.[Vitaliy Yu.], Panin, R. A.[Roman A.], Sidorov, L. N.[Lev N.]
J. Chem. Thermodyn. 2013, 66, 59-64
ABSTRACT
A crystalline form of S6-C60(CF3)12 was synthesized in an amount sufficient for reliable experimental investigation. We determined the enthalpy of combustion of S6-C60(CF3)12 in oxygen and its heat capacity, which made possible to derive the thermodynamic functions of S6-C60(CF3)12, namely the enthalpy of formation, the entropy and the Gibbs energy at T = 298.15 K. These experimental thermochemical data enabled estimation of the formation energy for a broad range of other trifluoromethylated compounds C60(CF3)n, with n = (2 18; 24), on the basis of their DFT calculated relative energies.
Compounds
# Formula Name
1 FH hydrogen fluoride
2 CO2 carbon dioxide
3 H2O water
4 O2 oxygen
5 C72F36 1,6,11,16,18,26,36,44,46,49,54,60-dodecahydro-1,6,11,16,18,26,36,44,46,49,54,60-dodecakis(trifluoromethyl)-[5,6]fullerene-C60-Ih
6 C6H4Cl2 1,2-dichlorobenzene
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
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • VISOBS
  • 1
  • POMD
  • 5
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Vacuum adiabatic calorimetry
  • 48
  • POMD
  • 5
  • Molar enthalpy, kJ/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Vacuum adiabatic calorimetry
  • 48
  • POMD
  • 5
  • Molar entropy, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Vacuum adiabatic calorimetry
  • 48
  • POMD
  • 6
  • 5
  • Mass concentration, kg/m3 - 5 ; Liquid
  • Pressure, kPa; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Crystal - 5
  • gravimetric
  • 1
  • RXND
  • 1
  • 5
  • 2
  • 3
  • 4
  • Specific internal energy of reaction at constant volume, J/g
  • Rotating bomb calorimetry
  • 1