Thermodynamic Properties from Calorimetry and Density Functional Theory and the Thermogravimetric Analysis of the Fullerene Derivative C60(OH)40
Podolsky, Nikita E., Lelet, Maxim I., Ageev, Sergei V., Novikov, Aleksey G., Petrov, Andrey V., Mazur, Anton S., Semenov, Konstantin N., Charykov, Nikolay A., Vasina, Lubov V., Murin, Igor V.
The paper presents experimental and simulated isobaric heat capacities of the C60(OH)40 fullerenol in the temperature range from T 0 K to 320 K along with the values of standard thermodynamic functions: Sm, [m(T) - m(0)] and [Hm(T) - Hm(0)]. Furthermore, the molar entropy of formation and the molar third law entropy of C60(OH)40 in the crystalline state at T = 298.15 K were calculated. The results of the simultaneous thermal analysis reveal that C60(OH)40 is stable up to 340 K and further increasing of temperature leads to the destruction of fullerene derivative and the oxidation of the fullerene core.
Compounds
#
Formula
Name
1
C7H6O2
benzoic acid
2
Al2O3
aluminum oxide (Al2O3)
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
Molar heat capacity at saturation pressure, J/K/mol ; Crystal
Temperature, K; Crystal
Crystal
Gas
Small (less than 1 g) adiabatic calorimetry
203
POMD
2
Molar heat capacity at saturation pressure, J/K/mol ; Crystal