3-Pentanol
- Formula: C5H12O
- Molecular weight: 88.1482
- IUPAC Standard InChI: InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3
- IUPAC Standard InChIKey: AQIXEPGDORPWBJ-UHFFFAOYSA-N
- CAS Registry Number: 584-02-1
- 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. - Other names: Diethyl carbinol; 3-Pentyl alcohol; (C2H5)2CHOH; Pentan-3-ol; sec-Amyl alcohol; Pentanol-3; UN 2706; Isoamyl alcohol; 1-Ethyl-1-propanol; NSC 8654; sec-Pentanol; sec-Pentyl alcohol
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Gas phase ion energetics data
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C5H12O+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 9.76 ± 0.02 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.78 ± 0.07 | EI | Bowen and Maccoll, 1984 | LBLHLM |
| 9.78 | EI | Holmes, Burgers, et al., 1982 | LBLHLM |
| 9.78 | EI | Holmes, Fingas, et al., 1981 | LLK |
| 9.73 | PE | Ashmore and Burgess, 1977 | LLK |
| 10.25 | PE | Ashmore and Burgess, 1977 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H6O+ | 9.84 ± 0.10 | C2H6 | EI | Bowen and Maccoll, 1984 | LBLHLM |
| C3H6O+ | 9.84 | C2H6 | EI | Holmes, Burgers, et al., 1982 | LBLHLM |
De-protonation reactions
C5H11O- + =
By formula: C5H11O- + H+ = C5H12O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1560. ± 8.4 | kJ/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
| ΔrH° | 1559. ± 12. | kJ/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1532. ± 8.8 | kJ/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy.; B |
| ΔrG° | 1532. ± 11. | kJ/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale; B |
References
Go To: Top, 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.
Bowen and Maccoll, 1984
Bowen, R.D.; Maccoll, A.,
Low energy, low temperature mass spectra,
Org. Mass Spectrom., 1984, 19, 379. [all data]
Holmes, Burgers, et al., 1982
Holmes, J.L.; Burgers, P.C.; Mollah, Y.A.,
Alkane elimination from ionized alkanols,
Org. Mass Spectrom., 1982, 17, 127. [all data]
Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P.,
Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations,
Can. J. Chem., 1981, 59, 80. [all data]
Ashmore and Burgess, 1977
Ashmore, F.S.; Burgess, A.R.,
Study of Some Medium Size Alcohols and Hydroperoxides by Photoelectron Spectroscopy,
J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1247. [all data]
Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G.,
The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols,
Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W
. [all data]
Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T.,
The gas phase acidity of aliphatic alcohols,
J. Am. Chem. Soc., 1983, 105, 2203. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy 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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