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

Formula: C₁₄H₂₄
Molecular weight: 192.3404
IUPAC Standard InChI: InChI=1S/C14H24/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h11-14H,1-10H2/t11-,12-,13-,14+/m1/s1
IUPAC Standard InChIKey: GVJFFQYXVOJXFI-SYQHCUMBSA-N
CAS Registry Number: 1755-19-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Species with the same structure:
- Perhydroanthracene, (4aα, 8aα, 9aα, 10aβ)-
Stereoisomers:
Other names: Anthracene, 1,2,3,4,4aα,5,6,7,8,8aβ,9,9aβ,10,10aα-tetradecahydro-; trans-syn-trans-Perhydroanthracene; Anthracene, tetradecahydro-, (4aα,8aβ,9aβ,10aα)-; trans-cisoid-trans-Perhydroanthracene
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Gas phase thermochemistry data

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

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
11.43	50.	Dorofeeva O.V., 1988	Recommended 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].
19.01	100.
27.335	150.
35.875	200.
50.189	273.15
55.55 ± 0.84	298.15
55.956	300.
77.887	400.
97.913	500.
114.90	600.
129.11	700.
141.04	800.
151.12	900.
159.67	1000.
166.96	1100.
173.20	1200.
178.54	1300.
183.14	1400.
187.12	1500.

Phase change data

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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
Δ_subH°	20.89 ± 0.57	kcal/mol	V	Frisch, 1962	see Margrave, Frisch, et al., 1963; ALS

Enthalpy of sublimation

Δ_subH (kcal/mol)	Temperature (K)	Method	Reference	Comment
21.1	308.	A	Stephenson and Malanowski, 1987	Based on data from 293. to 335. K.; AC
20.9 ± 0.57	365.	ME	Margrave, Frisch, et al., 1963	Based on data from 335. to 393. K. See also Cox and Pilcher, 1970.; AC

Gas phase ion energetics data

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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
8.8	PE	Heilbronner, Honegger, et al., 1984	LBLHLM

References

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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]

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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Symbols used in this document:

C_p,gas Constant pressure heat capacity of gas

Δ_subH Enthalpy of sublimation

Δ_subH° Enthalpy of sublimation at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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C_p,gas	Constant pressure heat capacity of gas
Δ_subH	Enthalpy of sublimation
Δ_subH°	Enthalpy of sublimation at standard conditions