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
The 3d structure may be viewed using Java or Javascript. - Species with the same structure:
- Stereoisomers:
- Anthracene, tetradecahydro-, (4aα,8aα,9aα,10aα)-
- trans-anti-trans-Tetra-decahydroanthracene
- Perhydroanthracene, (4aα, 8aβ, 9aα, 10aβ)-
- Anthracene, tetradecahydro-
- Tricyclo[8.4.0.0(3,8)]dodecane, isomer # 1
- Tricyclo[8.4.0.0(3,8)]dodecane, isomer # 2
- Tricyclo[8.4.0.0(3,8)]dodecane, isomer # 3
- Tricyclo[8.4.0.0(3,8)]dodecane, isomer # 4
- Tricyclo[8.4.0.0(3,8)]dodecane, isomer # 5
- 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 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 |
|---|---|---|---|
| 11.43 | 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. |
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 |
|---|---|---|---|---|---|
| ΔfH°solid | -79.02 ± 0.82 | kcal/mol | Ccb | Frisch, 1962 | see Margrave, Frisch, et al., 1963 |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -2057.48 ± 0.70 | kcal/mol | Ccb | Frisch, 1962 | see Margrave, Frisch, et al., 1963; Corresponding ΔfHºsolid = -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 |
|---|---|---|---|---|---|
| ΔsubH° | 20.89 ± 0.57 | kcal/mol | V | Frisch, 1962 | see Margrave, Frisch, et al., 1963; ALS |
Enthalpy of sublimation
| ΔsubH (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 |
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
=
By formula: C14H24 = C14H24
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -2.79 ± 0.28 | kcal/mol | Eqk | Allinger and Wuesthoff, 1971 | gas phase |
| ΔrH° | -8.74 ± 0.61 | kcal/mol | Eqk | Allinger and Wuesthoff, 1971 | gas phase |
=
By formula: C14H24 = C14H24
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -4.15 ± 0.81 | kcal/mol | Eqk | Allinger and Wuesthoff, 1971 | gas phase |
=
By formula: C14H24 = C14H24
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -5.58 ± 0.28 | kcal/mol | Eqk | Allinger and Wuesthoff, 1971 | gas 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 |
|---|---|---|---|
| 8.8 | PE | Heilbronner, Honegger, et al., 1984 | LBLHLM |
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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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| NIST MS number | 215311 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
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
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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