Estra-1,3,5(10)-trien-3-ol
- Formula: C18H24O
- Molecular weight: 256.3826
- IUPAC Standard InChI: InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m0/s1
- IUPAC Standard InChIKey: HJKVPZJVBHWFCQ-WNRNVDISSA-N
- CAS Registry Number: 53-63-4
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Estrone, 17-deoxy-; 17-Deoxyestrone; 17-Desoxyestradiol; 3-Hydroxyestra-1,3,5(10)-triene; 17-Deoxyestradiol; 17-Deoxyoestrone; OESTRA-1,3,5(10)-TRIEN-3-OL; 1,3,5(10)-Oestratrien-3-ol
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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 by: John E. Bartmess
De-protonation reactions
C18H23O- + =
By formula: C18H23O- + H+ = C18H24O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1439. ± 10. | kJ/mol | CIDT | Bourgoin-Voillard, Zins, et al., 2009 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1420. ± 12. | kJ/mol | H-TS | Bourgoin-Voillard, Zins, et al., 2009 | gas phase |
Gas Chromatography
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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | OV-1 | 200. | 2286. | Dehennin and Scholler, 1969 | N2, Gas-Chrom Q; Column length: 1.50 m |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Bourgoin-Voillard, Zins, et al., 2009
Bourgoin-Voillard, S.; Zins, E.L.; Fournier, F.; Jacquot, Y.; Afonso, C.; Pepe, C.; Leclercq, G.; Tabet, J.C.,
Stereochemical Effects During [M-H](-) Dissociations of Epimeric 11-OH-17 beta-Estradiols and Distant Electronic Effects of Substituents at C-(11) Position on Gas Phase Acidity,
J. Am. Soc. Mass Spectrom., 2009, 20, 12, 2318-2333, https://doi.org/10.1016/j.jasms.2009.08.017
. [all data]
Dehennin and Scholler, 1969
Dehennin, L.; Scholler, R.,
Correlation entre la structure moleculaire de quelques steroides en C18 et leurs grandeurs de retention en chromatographie en phase gazeuse,
J. Steroid Biochem., 1969, 1, 1, 57-76, https://doi.org/10.1016/0022-4731(69)90009-0
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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