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1-Butanol, 3-methyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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 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
Deltafgas-300.8kJ/molN/AMarkovnik, Shvarko, et al., 1987Value computed using «DELTA»fHliquid° value of -355.9±1.6 kj/mol from Markovnik, Shvarko, et al., 1987 and «DELTA»vapH° value of 55.1 kj/mol from Chao and Rossini, 1965.; DRB
Deltafgas-301.3 ± 1.5kJ/molCcbChao and Rossini, 1965Heat of formation derived by Cox and Pilcher, 1970; ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
187.2 ± 1.1451.65Stromsoe E., 1970Ideal gas heat capacities are given by [ Stromsoe E., 1970] as a linear function Cp=f1*(a+bT). This expression approximates the experimental values with the average deviation of 1.09 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%.; GT
193.7 ± 1.1474.55
197.6 ± 1.1488.35
200.7 ± 1.1499.15

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
Deltafliquid-355.9 ± 1.6kJ/molCcbMarkovnik, Shvarko, et al., 1987Uc =-3320.42 kJ/mol; ALS
Deltafliquid-356.4 ± 0.59kJ/molCcbChao and Rossini, 1965ALS
Quantity Value Units Method Reference Comment
Deltacliquid-3326.6 ± 1.6kJ/molCcbMarkovnik, Shvarko, et al., 1987Uc =-3320.42 kJ/mol; Corresponding «DELTA»fliquid = -355.92 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-3326.2 ± 0.50kJ/molCcbChao and Rossini, 1965Corresponding «DELTA»fliquid = -356.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
257.7347.Swietoslawski and Zielenkiewicz, 1958Mean value 22 to 126°C.; DH
209.52295.52Zhdanov, 1945T = 7 to 47°C. Value is unsmoothed experimental datum.; DH
210.0303.Willams and Daniels, 1924T = 303 to 343 K. Equation only; DH

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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil404. ± 2.KAVGN/AAverage of 84 out of 85 values; Individual data points
Quantity Value Units Method Reference Comment
Tc579. ± 3.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Pc39.3 ± 0.2barN/AGude and Teja, 1995 
Pc39.30barN/AQuadri, Khilar, et al., 1991Uncertainty assigned by TRC = 0.40 bar; TRC
Pc45.5963barN/AKreglewski, 1955Uncertainty assigned by TRC = 2.0265 bar; TRC
Quantity Value Units Method Reference Comment
Deltavap53. ± 8.kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
44.07404.2N/AMajer and Svoboda, 1985 
49.8363.N/ALladosa, Monton, et al., 2008Based on data from 348. - 404. K.; AC
47.2340.N/AAucejo, Burguet, et al., 1994Based on data from 325. - 385. K.; AC
57.1318.N/AStephenson and Malanowski, 1987Based on data from 303. - 412. K.; AC
55.2 ± 0.2303.CMajer, Svoboda, et al., 1985AC
54.2 ± 0.2313.CMajer, Svoboda, et al., 1985AC
52.9 ± 0.2328.CMajer, Svoboda, et al., 1985AC
51.4 ± 0.2343.CMajer, Svoboda, et al., 1985AC
49.7 ± 0.2358.CMajer, Svoboda, et al., 1985AC
56.5313.N/AWilhoit and Zwolinski, 1973Based on data from 298. - 426. K.; AC

Enthalpy of vaporization

ΔvapH = A exp(-αTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) 303. - 395.
A (kJ/mol) 68.92
alpha -0.598
beta 0.7228
Tc (K) 579.4
ReferenceMajer and Svoboda, 1985

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:


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 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

C5H11O- + Hydrogen cation = 1-Butanol, 3-methyl-

By formula: C5H11O- + H+ = C5H12O

Quantity Value Units Method Reference Comment
Deltar1566. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Deltar1563. ± 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
Deltar1538. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Deltar1535. ± 11.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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

View reactions leading to C5H12O+ (ion structure unspecified)

De-protonation reactions

C5H11O- + Hydrogen cation = 1-Butanol, 3-methyl-

By formula: C5H11O- + H+ = C5H12O

Quantity Value Units Method Reference Comment
Deltar1566. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Deltar1563. ± 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
Deltar1538. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Deltar1535. ± 11.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass 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.
NIST MS number 19490

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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.

Markovnik, Shvarko, et al., 1987
Markovnik, V.S.; Shvarko, O.V.; Al'khimovich, V.M.; Sachek, A.I., Temperature dependence of vapor pressure, of heats of formation, combustion, and vaporization of 3-methyl-1-butanol, Termodin. Org. Soedin., 1987, 68-70. [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]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Stromsoe E., 1970
Stromsoe E., Heat capacity of alcohol vapors at atmospheric pressure, J. Chem. Eng. Data, 1970, 15, 286-290. [all data]

Swietoslawski and Zielenkiewicz, 1958
Swietoslawski, W.; Zielenkiewicz, A., Mean specific heats of binary positive azeotropes, Bull. Acad. Pol. Sci. Ser. Sci. Chim., 1958, 6, 367-369. [all data]

Zhdanov, 1945
Zhdanov, A.K., On the thermal capacity of some pure liquids and azeotropic mixtures, Zhur. Obshch. Khim., 1945, 15, 895-902. [all data]

Willams and Daniels, 1924
Willams, J.W.; Daniels, F., The specific heats of certain organic liquids at elevated temperatures, J. Am. Chem. Soc., 1924, 46, 903-917. [all data]

Gude and Teja, 1995
Gude, M.; Teja, A.S., Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols, J. Chem. Eng. Data, 1995, 40, 1025-1036. [all data]

Quadri, Khilar, et al., 1991
Quadri, S.K.; Khilar, K.C.; Kudchadker, A.P.; Patni, M.J., Measurement of the critical temperatures and critical pressures of some thermally stable or mildly unstable alkanols, J. Chem. Thermodyn., 1991, 23, 67-76. [all data]

Kreglewski, 1955
Kreglewski, A., The Critical Temperatures of Mixtures formed by Benzene and n-Octane with Iso-Alcohols, Rocz. Chem., 1955, 29, 754. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Lladosa, Monton, et al., 2008
Lladosa, Estela; Monton, Juan B.; Burguet, MaCruz, Isobaric Vapor-Liquid Equilibria for Binary and Ternary Mixtures of Diisopropyl Ether, 2-Propyl Alcohol, and 3-Methyl-1-Butanol, J. Chem. Eng. Data, 2008, 53, 8, 1897-1902, https://doi.org/10.1021/je800298n . [all data]

Aucejo, Burguet, et al., 1994
Aucejo, Antonio; Burguet, M.C.; Monton, Juan B.; Munoz, Rosa; Sanchotello, Margarita; Vazquez, M. Isabel, Isothermal Vapor-Liquid Equilibria of 1-Pentanol with 2-Methyl-1-butanol, 2-Methyl-2-butanol, and 3-Methyl-2-butanol, J. Chem. Eng. Data, 1994, 39, 3, 578-580, https://doi.org/10.1021/je00015a040 . [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]

Majer, Svoboda, et al., 1985
Majer, V.; Svoboda, V.; Lencka, M., Enthalpies of vaporization and cohesive energies of dimethylpyridines and trimethylpyridines, The Journal of Chemical Thermodynamics, 1985, 17, 4, 365-370, https://doi.org/10.1016/0021-9614(85)90133-8 . [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]

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 thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References