3-Pentanol

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Gas phase thermochemistry 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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-75.81kcal/molN/ASachek, Peshchenko, et al., 1974Value computed using ΔfHliquid° value of -368.9±0.8 kj/mol from Sachek, Peshchenko, et al., 1974 and ΔvapH° value of 51.7 kj/mol from Chao and Rossini, 1965.; DRB
Δfgas-75.21 ± 0.26kcal/molEqkBuckley and Herington, 1965Reanalyzed by Cox and Pilcher, 1970, Original value = -75.38 kcal/mol; ALS
Δfgas-76.14 ± 0.35kcal/molCcbChao and Rossini, 1965Heat of formation derived by Cox and Pilcher, 1970; ALS
Quantity Value Units Method Reference Comment
gas91.350cal/mol*KN/ABuckley E., 1965This value was obtained from the measurements of gas-phase equilibrium constants.; GT

Condensed phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-88.17 ± 0.19kcal/molCcbSachek, Peshchenko, et al., 1974Heat of combustion not reported; ALS
Δfliquid-88.51 ± 0.14kcal/molCcbChao and Rossini, 1965see Rossini, 1934; ALS
Quantity Value Units Method Reference Comment
Δcliquid-791.65 ± 0.11kcal/molCcbChao and Rossini, 1965see Rossini, 1934; Corresponding Δfliquid = -88.50 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
57.29298.Conti, Gianni, et al., 1976DH

Reaction thermochemistry 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

C5H11O- + Hydrogen cation = 3-Pentanol

By formula: C5H11O- + H+ = C5H12O

Quantity Value Units Method Reference Comment
Δr372.8 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr372.7 ± 2.8kcal/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr366.2 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr366.1 ± 2.7kcal/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B

Hydrogen + 3-Pentanone = 3-Pentanol

By formula: H2 + C5H10O = C5H12O

Quantity Value Units Method Reference Comment
Δr-13.56kcal/molEqkBuckley and Herington, 1965gas phase; ALS

3-Pentanol = Hydrogen + 3-Pentanone

By formula: C5H12O = H2 + C5H10O

Quantity Value Units Method Reference Comment
Δr13.56kcal/molEqkBuckley and Herington, 1965gas phase; ALS

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 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 ± 0.02eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.78 ± 0.07EIBowen and Maccoll, 1984LBLHLM
9.78EIHolmes, Burgers, et al., 1982LBLHLM
9.78EIHolmes, Fingas, et al., 1981LLK
9.73PEAshmore and Burgess, 1977LLK
10.25PEAshmore and Burgess, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H6O+9.84 ± 0.10C2H6EIBowen and Maccoll, 1984LBLHLM
C3H6O+9.84C2H6EIHolmes, Burgers, et al., 1982LBLHLM

De-protonation reactions

C5H11O- + Hydrogen cation = 3-Pentanol

By formula: C5H11O- + H+ = C5H12O

Quantity Value Units Method Reference Comment
Δr372.8 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr372.7 ± 2.8kcal/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr366.2 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr366.1 ± 2.7kcal/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction 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.

Sachek, Peshchenko, et al., 1974
Sachek, A.I.; Peshchenko, A.D.; Andreevskii, D.N., Heats of formation of secondary pentanols and hexanols, Russ. J. Phys. Chem. (Engl. Transl.), 1974, 48, 617. [all data]

Chao and Rossini, 1965
Chao, J.; Rossini, F.D., Heats of combustion, formation, and isomerization of nineteen alkanols, J. Chem. Eng. Data, 1965, 10, 374-379. [all data]

Buckley and Herington, 1965
Buckley, E.; Herington, E.F.G., Equilibria in some secondary alcohol + hydrogen + ketone systems, Trans. Faraday Soc., 1965, 61, 1618-1625. [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]

Buckley E., 1965
Buckley E., Equilibria in some secondary alcohol + hydrogen + ketone systems, Trans. Faraday Soc., 1965, 61, 1618-1625. [all data]

Rossini, 1934
Rossini, F.D., Heats of combustion and of formation of the normal aliphatic alcohols in the gaseous and liquid states, and the energies of their atomic linkages, J. Res. NBS, 1934, 13, 189-197. [all data]

Conti, Gianni, et al., 1976
Conti, G.; Gianni, P.; Matteoli, E.; Mengheri, M., Capacita termiche molari di alcuni composti organici mono- e bifunzionali nel liquido puro e in soluzione acquosa a 25C, Chim. Ind. (Milan), 1976, 58, 225. [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]

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]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References