6,19-Methanobenzocyclooctadecen-21-one,
- Formula: C23H30O
- Molecular weight: 322.4837
- IUPAC Standard InChI: InChI=1S/C23H30O/c24-23-21-15-9-7-5-3-1-2-4-6-8-10-16-22(23)18-20-14-12-11-13-19(20)17-21/h11-14,17-18H,1-10,15-16H2
- IUPAC Standard InChIKey: LRURKHXGUOCKOP-UHFFFAOYSA-N
- CAS Registry Number: 25401-43-8
- Chemical structure:
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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -38.2 ± 3.7 | kcal/mol | Ccb | Schmid, Kloster-Jensen, et al., 1956 | Reanalyzed by Cox and Pilcher, 1970, Original value = -41.2 kcal/mol |
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 | -62.9 ± 2.7 | kcal/mol | Ccb | Schmid, Kloster-Jensen, et al., 1956 | Reanalyzed by Cox and Pilcher, 1970, Original value = -60.4 ± 2.7 kcal/mol |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -3125.0 ± 2.7 | kcal/mol | Ccb | Schmid, Kloster-Jensen, et al., 1956 | Reanalyzed by Cox and Pilcher, 1970, Original value = -3127.6 ± 2.7 kcal/mol; Corresponding ΔfHºsolid = -62.90 kcal/mol (simple calculation by NIST; no Washburn corrections) |
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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.15 ± 0.03 | PE | Allan, Heilbronner, et al., 1975 | Vertical value; LLK |
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.
Schmid, Kloster-Jensen, et al., 1956
Schmid, R.W.; Kloster-Jensen, E.; Kovats, E.; Heilbronner, E.,
96. Untersuchungen in der benztropylium-reihe. IV. Die bildungsenthalpien des 2,7-dimethyl-4,5-benztropons, des 2,7-dodecamethylen-4,5-benztropons und des 2,7-penta-methylen-4,5-benztropons,
Helv. Chim. Acta, 1956, 39, 806-812. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Allan, Heilbronner, et al., 1975
Allan, M.; Heilbronner, E.; Kloster-Jensen, E.,
A photoelectron-spectroscopic investigation of benzologue tropones,
J. Electron Spectrosc. Relat. Phenom., 1975, 6, 181. [all data]
Notes
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- Symbols used in this document:
ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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