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Thermodynamic properties of 1-naphthol: Mutual validation of experimental and computational results

Published

Author(s)

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

Abstract

Thermodynamic properties for 1-naphthol (Chemical Abstracts registry number [90-15-3]) in the ideal-gas state are reported based on both experimental and computational methods. Experimental methods were adiabatic heat-capacity calorimetry, inclined-piston manometry, comparative ebulliometry, and combustion calorimetry. Critical properties were estimated. Entropies for the ideal-gas state were derived from the experimental studies for the temperature range 298.15 ≤ T/K ≤ 600, 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. The mutual validation of the independent experimental and computed results is achieved with a scaling factor of 0.975 applied to the calculated vibrational frequencies. This same scaling factor was successfully applied in the analysis of results for other polycyclic molecules, as described in a series of recent articles by this research group. This article reports the first extension of this approach to a hydroxy-aromatic compound. 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. The enthalpy of combustion for 1-naphthol was also measured in this research, and excellent agreement is seen with several values already reported in the literature.
Citation
Journal of Chemical Thermodynamics
Volume
86

Keywords

1-naphthol, computational chemistry, enthalpy of combustion, enthalpy of formation, enthalpy of fusion, heat capacity, ideal-gas properties, sublimation pressure, triple point temperature, vapor pressure

Citation

Chirico, R. , Steele, W. and Kazakov, A. (2015), Thermodynamic properties of 1-naphthol: Mutual validation of experimental and computational results, Journal of Chemical Thermodynamics, [online], https://doi.org/10.1016/j.jct.2015.02.008 (Accessed July 25, 2024)

Issues

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Created February 17, 2015, Updated November 10, 2018