Thermodynamic properties of 9-fluorenone: Mutual validation of experimental and computational results

Published

May 11, 2012

Author(s)

Robert D. Chirico, Andrei F. Kazakov, William V. Steele

Abstract

Measurements leading to the calculation of thermodynamic properties for 9-fluorenone (IUPAC name 9H fluoren 9 one and Chemical Abstracts registry number [486-25-9]) in the ideal-gas state are reported. Experimental methods were adiabatic heat-capacity calorimetry, inclined-piston manometry, comparative ebulliometry, and combustion calorimetry. Critical properties were estimated. Molar entropies for the ideal-gas state were derived from the experimental studies at selected temperatures T between T = 298.15 K and T = 600 K, and independent statistical calculations were performed based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6-31±G(d,p) level of theory. Values derived with the independent methods are shown to be in excellent accord with a scaling factor of 0.975 applied to the calculated frequencies. This same scaling factor was successfully applied in the analysis of results for other polycyclic molecules, as described in recent articles by this research group. All experimental results are compared with property values reported in the literature. Thermodynamic consistency between properties is used to show that several studies in the literature are erroneous.

Citation

Journal of Chemical Thermodynamics

Volume

54

Pub Type

Journals

Download Paper

https://doi.org/10.1016/j.jct.2012.05.003

Keywords

computational chemistry, enthalpy of formation, enthalpy of fusion, 9 fluorenone, heat capacity, ideal-gas properties, sublimation pressure, triple point temperature, vapor pressure

Citation

Chirico, R. , Kazakov, A. and Steele, W. (2012), Thermodynamic properties of 9-fluorenone: Mutual validation of experimental and computational results, Journal of Chemical Thermodynamics, [online], https://doi.org/10.1016/j.jct.2012.05.003 (Accessed May 18, 2024)