1-Heptanol

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Reaction thermochemistry data

Go To: Top, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C7H15O- + Hydrogen cation = 1-Heptanol

By formula: C7H15O- + H+ = C7H16O

Quantity Value Units Method Reference Comment
Δr1567. ± 8.8kJ/molG+TSHiggins and Bartmess, 1998gas phase
Δr1564. ± 13.kJ/molCIDCHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.
Δr1559. ± 12.kJ/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr1540. ± 8.4kJ/molIMREHiggins and Bartmess, 1998gas phase
Δr1536. ± 13.kJ/molH-TSHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.
Δr1531. ± 11.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
85. QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
54. VN/A 
52. VButler, Ramchandani, et al., 1935 

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:
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 (kJ/mol) Reference Comment
799.Holmes, Aubry, et al., 1999MM

Ionization energy determinations

IE (eV) Method Reference Comment
10.4 ± 0.1EIHaib and Stahl, 1990LL
9.84PEAshmore and Burgess, 1977LLK
10.35PEAshmore and Burgess, 1977Vertical value; LLK

De-protonation reactions

C7H15O- + Hydrogen cation = 1-Heptanol

By formula: C7H15O- + H+ = C7H16O

Quantity Value Units Method Reference Comment
Δr1567. ± 8.8kJ/molG+TSHiggins and Bartmess, 1998gas phase; B
Δr1564. ± 13.kJ/molCIDCHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.; B
Δr1559. ± 12.kJ/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr1540. ± 8.4kJ/molIMREHiggins and Bartmess, 1998gas phase; B
Δr1536. ± 13.kJ/molH-TSHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.; B
Δr1531. ± 11.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B

Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW- 546
NIST MS number 228384

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References

Go To: Top, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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]

Butler, Ramchandani, et al., 1935
Butler, J.A.V.; Ramchandani, C.N.; Thomson, D.W., The Solubility of Non-Electrolytes. Part 1. The Free Energy of Hydration of Some Alphatic Alcohols, J. Chem. Soc., 1935, 280-285, https://doi.org/10.1039/jr9350000280 . [all data]

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]


Notes

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