Thermodynamic properties of 9-fluorenone: Mutual validation of experimental and computational results |
| |
| Institution: | 1. Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305-3337, USA;2. Physical Properties Research Facility, Chemical and Biomolecular Engineering Department, University of Tennessee, Knoxville, TN 37996-2200, USA;1. Department of Chemistry, University College London, 20 Gordon Street, London, WC1H OAJ, UK;2. Department of Chemistry, P.O. Box 305070, University of North Texas, Denton, TX, 76203-5070, USA |
| |
| 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. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
