Anthracene, tetradecahydro-, (4aα,8aα,9aβ,10aα)-

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
11.4350.Dorofeeva O.V., 1988Recommended values were calculated statistically mechanically using force field approximation for polycyclic aromatic hydrocarbons to estimate the needed vibrational frequencies (see also [ Dorofeeva O.V., 1986]). These functions are reproduced in the reference book [ Frenkel M., 1994].
19.01100.
27.335150.
35.875200.
50.189273.15
55.55 ± 0.84298.15
55.956300.
77.887400.
97.913500.
114.90600.
129.11700.
141.04800.
151.12900.
159.671000.
166.961100.
173.201200.
178.541300.
183.141400.
187.121500.

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfsolid-79.02 ± 0.82kcal/molCcbFrisch, 1962see Margrave, Frisch, et al., 1963
Quantity Value Units Method Reference Comment
Δcsolid-2057.48 ± 0.70kcal/molCcbFrisch, 1962see Margrave, Frisch, et al., 1963; Corresponding Δfsolid = -79.02 kcal/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Δsub20.89 ± 0.57kcal/molVFrisch, 1962see Margrave, Frisch, et al., 1963; ALS

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
21.1308.AStephenson and Malanowski, 1987Based on data from 293. to 335. K.; AC
20.9 ± 0.57365.MEMargrave, Frisch, et al., 1963Based on data from 335. to 393. K. See also Cox and Pilcher, 1970.; AC

Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Perhydroanthracene, (4aα, 8aα, 9aα, 10aβ)- = Anthracene, tetradecahydro-, (4aα,8aα,9aβ,10aα)-

By formula: C14H24 = C14H24

Quantity Value Units Method Reference Comment
Δr-2.79 ± 0.28kcal/molEqkAllinger and Wuesthoff, 1971gas phase
Δr-8.74 ± 0.61kcal/molEqkAllinger and Wuesthoff, 1971gas phase

trans-anti-trans-Tetra-decahydroanthracene = Anthracene, tetradecahydro-, (4aα,8aα,9aβ,10aα)-

By formula: C14H24 = C14H24

Quantity Value Units Method Reference Comment
Δr-4.15 ± 0.81kcal/molEqkAllinger and Wuesthoff, 1971gas phase

Perhydroanthracene, (4aα, 8aβ, 9aα, 10aβ)- = Anthracene, tetradecahydro-, (4aα,8aα,9aβ,10aα)-

By formula: C14H24 = C14H24

Quantity Value Units Method Reference Comment
Δr-5.58 ± 0.28kcal/molEqkAllinger and Wuesthoff, 1971gas phase

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

IE (eV) Method Reference Comment
8.8PEHeilbronner, Honegger, et al., 1984LBLHLM

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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NIST MS number 215311

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References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Dorofeeva O.V., 1988
Dorofeeva O.V., Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons in the Gaseous Phase. Institute for High Temperatures, USSR Academy of Sciences, Preprint No.1-238 (in Russian), Moscow, 1988. [all data]

Dorofeeva O.V., 1986
Dorofeeva O.V., On calculation of thermodynamic properties of polycyclic aromatic hydrocarbons, Thermochim. Acta, 1986, 102, 59-66. [all data]

Frenkel M., 1994
Frenkel M., Thermodynamics of Organic Compounds in the Gas State, Vol. I, II, Thermodynamics Research Center, College Station, Texas, 1994, 1994. [all data]

Frisch, 1962
Frisch, M.A., A high precision calorimeter for ther measurement of small energy differences, Ph.D. Thesis for University of Wisconsin, 1962, 1-100. [all data]

Margrave, Frisch, et al., 1963
Margrave, J.L.; Frisch, M.A.; Bautista, R.G.; Clarke, R.L.; Johnson, W.S., Further studies on the energy difference between the chair and twist forms of cyclohexane, J. Am. Chem. Soc., 1963, 85, 546-548. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]

Allinger and Wuesthoff, 1971
Allinger, N.L.; Wuesthoff, M.T., Conformational analysis. LXXIII. The perhydroanthracenes. An equilibration study, J. Org. Chem., 1971, 36, 2051-2053. [all data]

Heilbronner, Honegger, et al., 1984
Heilbronner, E.; Honegger, E.; Zambach, W.; Schmitt, P.; Gunther, H., The persistence of ribbon orbitals in polycyclic alkanes, Helv. Chim. Acta, 1984, 67, 1681. [all data]


Notes

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