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2-Hexanol

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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 by: Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-333.5 ± 2.2kJ/molN/AWiberg, Wasserman, et al., 1984Value computed using «DELTA»fHliquid° value of -392±0.88 kj/mol from Wiberg, Wasserman, et al., 1984 and «DELTA»vapH° value of 58.47±2 kj/mol from missing citation.
Deltafgas-335.6 ± 2.2kJ/molN/AWiberg and Wasserman, 1981Value computed using «DELTA»fHliquid° value of -394.1±0.88 kj/mol from Wiberg and Wasserman, 1981 and «DELTA»vapH° value of 58.47±2 kj/mol from missing citation.
Deltafgas-329.9 ± 2.1kJ/molN/ASachek, Peshchenko, et al., 1974Value computed using «DELTA»fHliquid° value of -388.4±0.75 kj/mol from Sachek, Peshchenko, et al., 1974 and «DELTA»vapH° value of 58.47±2 kj/mol from missing citation.

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-392.0 ± 0.88kJ/molCmWiberg, Wasserman, et al., 1984Heat of hydration, see Wiberg and Wasserman, 1981; ALS
Deltafliquid-394.1 ± 0.88kJ/molCmWiberg and Wasserman, 1981ALS
Deltafliquid-388.4 ± 0.75kJ/molCcbSachek, Peshchenko, et al., 1974Heat of combustion not reported; ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
256.31298.15Tanaka, Luo, et al., 1988DH
260.34298.15Ortega, 1986DH

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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil411. ± 3.KAVGN/AAverage of 24 values; Individual data points
Quantity Value Units Method Reference Comment
Tc583. ± 10.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Pc33.1 ± 0.2barN/AGude and Teja, 1995 
Pc33.10barN/ARosenthal and Teja, 1990Uncertainty assigned by TRC = 0.20 bar; TRC
Pc33.10barN/ARosenthal and Teja, 1989Uncertainty assigned by TRC = 0.20 bar; TRC
Quantity Value Units Method Reference Comment
Vc0.384l/molN/AGude and Teja, 1995 
Quantity Value Units Method Reference Comment
rhoc2.60 ± 0.02mol/lN/AGude and Teja, 1995 
rhoc2.60mol/lN/AAnselme and Teja, 1988Uncertainty assigned by TRC = 0.06 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap58.47kJ/molN/AMajer and Svoboda, 1985 
Deltavap57.0 ± 0.2kJ/molGSRoganov, Pisarev, et al., 2005Based on data from 274. - 309. K.; AC
Deltavap58.3 ± 0.3kJ/molGSKulikov, Verevkin, et al., 2001Based on data from 274. - 309. K.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
41.01413.N/AMajer and Svoboda, 1985 
61.8239.N/AN'Guimbi, Berro, et al., 1999Based on data from 224. - 323. K.; AC
48.7375.AStephenson and Malanowski, 1987Based on data from 360. - 415. K.; AC
47.8366.AStephenson and Malanowski, 1987Based on data from 351. - 412. K. See also Brazhnikov, Andreevskii, et al., 1975.; AC
56.8 ± 0.2313.CMajer, Svoboda, et al., 1985AC
55.0 ± 0.2328.CMajer, Svoboda, et al., 1985AC
53.0 ± 0.2343.CMajer, Svoboda, et al., 1985AC
50.7 ± 0.2358.CMajer, Svoboda, et al., 1985AC
49.2 ± 0.2368.CMajer, Svoboda, et al., 1985AC
52.4352.N/ASachek, Markovnik, et al., 1984Based on data from 337. - 413. K.; AC
53.1316.N/AWilhoit and Zwolinski, 1973Based on data from 301. - 415. K.; AC
49.7356.IHovorka, Lankelma, et al., 1938Based on data from 298. - 413. 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) 313. - 368.
A (kJ/mol) 65.48
alpha -1.4306
beta 1.1616
Tc (K) 568.2
ReferenceMajer and Svoboda, 1985

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
298. - 415.5.519322076.433-36.261Hovorka, Lankelma, et al., 1938Coefficents calculated by NIST from author's data.

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 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

C6H13O- + Hydrogen cation = 2-Hexanol

By formula: C6H13O- + H+ = C6H14O

Quantity Value Units Method Reference Comment
Deltar1560. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Quantity Value Units Method Reference Comment
Deltar1532. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B

2-Hexanol = 1-Hexene + Water

By formula: C6H14O = C6H12 + H2O

Quantity Value Units Method Reference Comment
Deltar33.8 ± 0.3kJ/molCmWiberg, Wasserman, et al., 1984liquid phase; Heat of hydration, see Wiberg and Wasserman, 1981; ALS

1-Hexene + Water = 2-Hexanol

By formula: C6H12 + H2O = C6H14O

Quantity Value Units Method Reference Comment
Deltar-34.5 ± 0.3kJ/molCmWiberg and Wasserman, 1981liquid phase; solvent: Water; Hydration; ALS

Acetic acid, trifluoro-, anhydride + 2-Hexanol = Trifluoroacetic acid + Acetic acid, 2,2,2-trifluoro-, 1-methylpentyl ester

By formula: C4F6O3 + C6H14O = C2HF3O2 + C8H13F3O2

Quantity Value Units Method Reference Comment
Deltar-89.33 ± 0.04kJ/molCmWiberg and Wasserman, 1981liquid phase; ALS

IR Spectrum

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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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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

View image of digitized spectrum (can be printed in landscape orientation).

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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-1207
NIST MS number 230747

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

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

Wiberg, Wasserman, et al., 1984
Wiberg, K.B.; Wasserman, D.J.; Martin, E., Enthalpies of hydration of alkenes. 2. The n-heptenes and n-pentenes, J. Phys. Chem., 1984, 88, 3684-3688. [all data]

Wiberg and Wasserman, 1981
Wiberg, K.B.; Wasserman, D.J., Enthalpies of hydration of alkenes. 1. The n-hexenes, J. Am. Chem. Soc., 1981, 103, 6563-6566. [all data]

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]

Tanaka, Luo, et al., 1988
Tanaka, R.; Luo, B.; Benson, G.C.; Lu, B.C.-Y., Excess isobaric heat capacities and excess volumes of some hexanol + n-heptane mixtures, Thermochim. Acta, 1988, 127, 15-23. [all data]

Ortega, 1986
Ortega, J., Excess molar heat capacities of the binary mixtures of cyclohexane with isomers of hexanol at 298.15 K, Rev. Latinoam. Ing. Quim. Quim. Apl., 1986, 16, 307-315. [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]

Rosenthal and Teja, 1990
Rosenthal, D.J.; Teja, A.S., The Critical Pressures and temperatures of Isomeric Alkanols, Ind. Eng. Chem. to be published 1990 1990, 1990. [all data]

Rosenthal and Teja, 1989
Rosenthal, D.J.; Teja, A.S., Critical pressures and temperatures of isomeric alkanols, Ind. Eng. Chem. Res., 1989, 28, 1693. [all data]

Anselme and Teja, 1988
Anselme, M.J.; Teja, A.S., Critical Temperatures and Densities of Isomeric Alkanols with Six to Ten Carbon Atoms, Fluid Phase Equilib., 1988, 40, 127-34. [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]

Roganov, Pisarev, et al., 2005
Roganov, Gennady N.; Pisarev, Pavel N.; Emel'yanenko, Vladimir N.; Verevkin, Sergey P., Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols, J. Chem. Eng. Data, 2005, 50, 4, 1114-1124, https://doi.org/10.1021/je049561m . [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]

N'Guimbi, Berro, et al., 1999
N'Guimbi, J.; Berro, C.; Mokbel, I.; Rauzy, E.; Jose, J., Experimental vapour pressures of 13 secondary and tertiary alcohols---correlation and prediction by a group contribution method, Fluid Phase Equilibria, 1999, 162, 1-2, 143-158, https://doi.org/10.1016/S0378-3812(99)00168-5 . [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]

Brazhnikov, Andreevskii, et al., 1975
Brazhnikov, M.M.; Andreevskii, D.N.; Sachek, A.I.; Peshchenko, A.D., Zh. Prikl. Khim. (Leningrad), 1975, 48, 10, 2181. [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]

Sachek, Markovnik, et al., 1984
Sachek, A.I.; Markovnik, V.S.; Peshchenko, A.D.; Shvaro, A.V.; Andreevskii, D.N., Khim. Prom-st. (Moscow), 1984, 337. [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]

Hovorka, Lankelma, et al., 1938
Hovorka, Frank; Lankelma, Herman P.; Stanford, Spencer C., Thermodynamic Properties of the Hexyl Alcohols. II. Hexanols-1, -2, -3 and 2-Methylpentanol-1 and -4, J. Am. Chem. Soc., 1938, 60, 4, 820-827, https://doi.org/10.1021/ja01271a018 . [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]


Notes

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