4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid, ethyl ester
- Formula: C11H15NO3
- Molecular weight: 209.2417
- IUPAC Standard InChI: InChI=1S/C11H15NO3/c1-5-15-11(14)10-6(2)9(8(4)13)7(3)12-10/h12H,5H2,1-4H3
- IUPAC Standard InChIKey: ALRDOFWBPAZOCW-UHFFFAOYSA-N
- CAS Registry Number: 2386-26-7
- Chemical structure:
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Condensed phase thermochemistry data
Go To: Top, Gas phase ion energetics data, References, Notes
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 | -156.4 ± 1.4 | kcal/mol | Ccb | Rothemund and Beyer, 1932 | Reanalyzed by Cox and Pilcher, 1970, Original value = -153.7 ± 1.4 kcal/mol; Author's Hf=-158.0±1.20 |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -1390.5 ± 1.4 | kcal/mol | Ccb | Rothemund and Beyer, 1932 | Reanalyzed by Cox and Pilcher, 1970, Original value = -1393.2 ± 1.4 kcal/mol; Author's Hf=-158.0±1.20 |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, References, Notes
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 |
|---|---|---|---|
| 8.26 | PE | Cauletti, Giancaspro, et al., 1981 | Vertical value; LLK |
References
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Rothemund and Beyer, 1932
Rothemund, P.; Beyer, H.,
Calorimetrische bestimmungen bei einfachen pyrrolen,
Ann. Chim., 1932, 492, 292-298. [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]
Cauletti, Giancaspro, et al., 1981
Cauletti, C.; Giancaspro, C.; Monaci, A.; Piancastelli, M.N.,
Free energy relationships of ionization energies measured by ultraviolet photoelectron spectroscopy in substituted pyrroles,
J. Chem. Soc. Perkin Trans. 2, 1981, 7, 656. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
ΔcH°solid Enthalpy of combustion of solid 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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