1-Butanol, 3,3-dimethyl-

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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 by: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference
56.424298.15Benson, Kumaran, et al., 1986

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil415. ± 2.KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Δvap13.9 ± 0.05kcal/molGSKulikov, Verevkin, et al., 2001Based on data from 276. to 312. K.; AC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
14.0 ± 0.02328.CUlbig, Klüppel, et al., 1996AC
13.2 ± 0.02343.CUlbig, Klüppel, et al., 1996AC
12.5 ± 0.02358.CUlbig, Klüppel, et al., 1996AC
12.1334.AStephenson and Malanowski, 1987Based on data from 319. to 424. K.; AC
11.8368.N/AWilhoit and Zwolinski, 1973Based on data from 353. to 417. K.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.28235.7Massalska-Arodz, Nakamoto, et al., 2004AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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
LL - Sharon G. Lias and Joel F. Liebman

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H5O+10.14C4H9EIHolmes, Lossing, et al., 1991LL

De-protonation reactions

C6H13O- + Hydrogen cation = 1-Butanol, 3,3-dimethyl-

By formula: C6H13O- + H+ = C6H14O

Quantity Value Units Method Reference Comment
Δr371.6 ± 2.1kcal/molG+TSHiggins and Bartmess, 1998gas phase; B
Δr373.0 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr372.5 ± 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
Δr365.0 ± 2.0kcal/molIMREHiggins and Bartmess, 1998gas phase; B
Δr366.4 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr365.9 ± 2.7kcal/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B

References

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

Benson, Kumaran, et al., 1986
Benson, G.C.; Kumaran, M.K.; Halpin, C.J.; D'Arcy, P.J., Thermodynamic properties for (3,3-dimethylbutan-1-ol + n-hexane) at 298.15 K, J. Chem. Thermodynam., 1986, 18, 1007-1014. [all data]

Kulikov, Verevkin, et al., 2001
Kulikov, Dmitry; Verevkin, Sergey P.; Heintz, Andreas, Determination of Vapor Pressures and Vaporization Enthalpies of the Aliphatic Branched C 5 and C 6 Alcohols, J. Chem. Eng. Data, 2001, 46, 6, 1593-1600, https://doi.org/10.1021/je010187p . [all data]

Ulbig, Klüppel, et al., 1996
Ulbig, P.; Klüppel, M.; Schulz, S., Extension of the UNIVAP group contribution method: enthalpies of vaporization of special alcohols in the temperature range from 313 to 358 K, Thermochimica Acta, 1996, 271, 9-21, https://doi.org/10.1016/0040-6031(95)02595-2 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Wilhoit and Zwolinski, 1973
Wilhoit, R.C.; Zwolinski, B.J., Physical and thermodynamic properties of aliphatic alcohols, J. Phys. Chem. Ref. Data Suppl., 1973, 1, 2, 1. [all data]

Massalska-Arodz, Nakamoto, et al., 2004
Massalska-Arodz, Maria; Nakamoto, Tadahiro; Wasiutynski, Tadeusz; Mayer, Jacek; Krawczyk, Jan; Sorai, Michio, Thermal and relaxational properties of glass-forming material, 3,3-dimethyl-1-butanol, The Journal of Chemical Thermodynamics, 2004, 36, 10, 877-888, https://doi.org/10.1016/j.jct.2004.06.007 . [all data]

Holmes, Lossing, et al., 1991
Holmes, J.L.; Lossing, F.P.; Mayer, P.M., Heats of formation of oxygen-containing organic free radicals from appearance energy measurements, J. Am. Chem. Soc., 1991, 113, 9723. [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

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