1-Heptanol
- Formula: C7H16O
- Molecular weight: 116.2013
- IUPAC Standard InChI: InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
- IUPAC Standard InChIKey: BBMCTIGTTCKYKF-UHFFFAOYSA-N
- CAS Registry Number: 111-70-6
- 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:
- Other names: Heptyl alcohol; n-Heptan-1-ol; n-Heptanol; n-Heptyl alcohol; Enanthic alcohol; Gentanol; 1-Hydroxyheptane; n-C7H15OH; Heptan-1-ol; Heptane-1-ol; Heptyl alcohol, n-; n-Heptanol-1; l'Alcool n-heptylique primaire; Alcohol C7; Enanthyl alcohol; 1-Heptyl alcohol; Heptanol-1; NSC 3703; 1-HeptanoI
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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 compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Proton affinity at 298K
| Proton affinity (kcal/mol) | Reference | Comment |
|---|---|---|
| 191. | Holmes, Aubry, et al., 1999 | MM |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.4 ± 0.1 | EI | Haib and Stahl, 1990 | LL |
| 9.84 | PE | Ashmore and Burgess, 1977 | LLK |
| 10.35 | PE | Ashmore and Burgess, 1977 | Vertical value; LLK |
De-protonation reactions
C7H15O- + =
By formula: C7H15O- + H+ = C7H16O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 374.6 ± 2.1 | kcal/mol | G+TS | Higgins and Bartmess, 1998 | gas phase; B |
| ΔrH° | 373.8 ± 3.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results.; B |
| ΔrH° | 372.5 ± 2.8 | kcal/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° | 368.0 ± 2.0 | kcal/mol | IMRE | Higgins and Bartmess, 1998 | gas phase; B |
| ΔrG° | 367.2 ± 3.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results.; B |
| ΔrG° | 365.9 ± 2.7 | kcal/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.
Holmes, Aubry, et al., 1999
Holmes, J.L.; Aubry, C.; Mayer, P.M.,
Proton affinities of primary alkanols: An appraisal of the kinetic method,
J. Phys. Chem. A, 1999, 103, 705. [all data]
Haib and Stahl, 1990
Haib, J.; Stahl, D.,
The loss of water from ionized heptanols in the gas phase,
Org. Mass Spectrom., 1990, 25, 592. [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]
Higgins and Bartmess, 1998
Higgins, P.R.; Bartmess, J.E.,
The Gas Phase Acidities of Long Chain Alcohols.,
Int. J. Mass Spectrom., 1998, 175, 1-2, 71-79, https://doi.org/10.1016/S0168-1176(98)00125-6
. [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:
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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