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3-Hexanone

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Gas phase thermochemistry data

Go To: Top, 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 as indicated in comments:
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-66.50 ± 0.21kcal/molCcbHarrop, Head, et al., 1970ALS
Quantity Value Units Method Reference Comment
gas97.90cal/mol*KN/AAndon R.J.L., 1970GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
42.651383.15Hales J.L., 1967GT
44.250403.15
45.870423.15
47.899448.15
49.720473.15
51.580498.15

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-76.51 ± 0.21kcal/molCcbHarrop, Head, et al., 1970ALS
Quantity Value Units Method Reference Comment
Deltacliquid-897.68 ± 0.19kcal/molCcbHarrop, Head, et al., 1970Corresponding «DELTA»fliquid = -76.515 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid72.97cal/mol*KN/AAndon, Counsell, et al., 1970DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
51.84298.15Andon, Counsell, et al., 1970T = 10 to 320 K.; DH
51.70298.15Harrop, Head, et al., 1970DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil396. ± 1.KAVGN/AAverage of 22 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus217.48KN/ACollerson, Counsell, et al., 1965Uncertainty assigned by TRC = 0.02 K; TRC
Tfus217.5KN/ACollerson, Counsell, et al., 1965Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Ttriple217.72KN/AAndon, Counsell, et al., 1970, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Tc583.2KN/APulliam, Gude, et al., 1994Uncertainty assigned by TRC = 0.25 K; by the sealed ampule method; TRC
Tc582.8KN/AMajer and Svoboda, 1985 
Tc582.82KN/AAmbrose, Broderick, et al., 1974Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Pc32.77atmN/AAmbrose, Broderick, et al., 1974Uncertainty assigned by TRC = 0.20 atm; TRC
Quantity Value Units Method Reference Comment
rhoc2.65mol/lN/APulliam, Gude, et al., 1994Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap10.0 ± 0.3kcal/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.451396.7N/AMajer and Svoboda, 1985 
8.72423.AStephenson and Malanowski, 1987Based on data from 408. - 517. K.; AC
8.46526.AStephenson and Malanowski, 1987Based on data from 511. - 583. K.; AC
9.30363.AStephenson and Malanowski, 1987Based on data from 348. - 413. K. See also Ambrose, Ellender, et al., 1975.; AC
10.1307.AStephenson and Malanowski, 1987Based on data from 292. - 406. K. See also Dykyj, 1972.; AC
9.18 ± 0.02354.CHales, Lees, et al., 1967AC
8.84 ± 0.02374.CHales, Lees, et al., 1967AC
8.46 ± 0.02396.CHales, Lees, et al., 1967AC
9.27364.GS,EBCollerson, Counsell, et al., 1965Based on data from 349. - 406. K.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
298. - 397.14.830.3088582.8Majer and Svoboda, 1985 

Antoine Equation Parameters

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

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Temperature (K) A B C Reference
348.76 - 406.514.120021365.798-65.143Collerson, Counsell, et al., 1965, 2

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
3.219217.7Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
1.1145.Domalski and Hearing, 1996CAL
14.79217.7

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.163145.crystaline, IIcrystaline, IAndon, Counsell, et al., 1970DH
3.2242217.72crystaline, IliquidAndon, Counsell, et al., 1970DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
1.13145.crystaline, IIcrystaline, IAndon, Counsell, et al., 1970DH
14.81217.72crystaline, IliquidAndon, Counsell, et al., 1970DH

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

CH6N+ + 3-Hexanone = (CH6N+ bullet 3-Hexanone)

By formula: CH6N+ + C6H12O = (CH6N+ bullet C6H12O)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Deltar27.0kcal/molPHPMSMeot-Ner, 1984gas phase
Quantity Value Units Method Reference Comment
Deltar27.0cal/mol*KPHPMSMeot-Ner, 1984gas phase

IR Spectrum

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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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 D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
NIST MS number 61741

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.

Harrop, Head, et al., 1970
Harrop, D.; Head, A.J.; Lewis, G.B., Thermodynamic properties of organic oxygen compounds. 22. Enthalpies of combustion of some aliphatic ketones, J. Chem. Thermodyn., 1970, 2, 203-210. [all data]

Andon R.J.L., 1970
Andon R.J.L., Thermodynamic properties of organic oxygen compounds. Part XXIII. Low-temperature heat capacity and entropy of C6, C7, and C9 ketones, J. Chem. Soc. A, 1970, 833-837. [all data]

Hales J.L., 1967
Hales J.L., Thermodynamic properties of organic oxygen compounds. Part 18. Vapor heat capacities and heats of vaporization of ethyl ketone, ethyl propyl ketone, methyl isopropyl ketone, and methyl phenyl ether, Trans. Faraday Soc., 1967, 63, 1876-1879. [all data]

Andon, Counsell, et al., 1970
Andon, R.J.L.; Counsell, J.F.; Lees, E.B.; Martin, J.F., Thermodynamic properties of organic oxygen compounds. Part XXIII. Low-temperature heat capacity and entropy of C6, C7, and C9 ketones, 1970, J. [all data]

Collerson, Counsell, et al., 1965
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., 677. Thermodynamic properties of organic oxygen compounds. Part XV. Purification and vapour pressures of some ketones and ethers, J. Chem. Soc., 1965, 3697, https://doi.org/10.1039/jr9650003697 . [all data]

Andon, Counsell, et al., 1970, 2
Andon, R.J.L.; Counsell, J.F.; Lees, E.B.; Martin, J.F., Thermodynamic Properties of Organic Oxygen Compounds Part XXIII. Low- temperature Heat Capacity and Entropy of C6, C7, and C9 Ketones, J. Chem. Soc. A, 1970, 1970, 833. [all data]

Pulliam, Gude, et al., 1994
Pulliam, M.K.; Gude, M.T.; Teja, A.S., The Critical Properties of Twelve Isomeric n-Alkanones with Six to Nine Carbon Atoms, Experimental Results for DIPPR 1990-91 Projects on Phase Equilibria and Pure Component Properties, 1994, 1994, DIPPR Data Ser. No. 2, p. 184-87. [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]

Ambrose, Broderick, et al., 1974
Ambrose, D.; Broderick, B.E.; Townsend, R., The Critical Temperatures and Pressures of Thirty Organic Compounds, J. Appl. Chem. Biotechnol., 1974, 24, 359. [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]

Ambrose, Ellender, et al., 1975
Ambrose, D.; Ellender, J.H.; Lees, E.B.; Sprake, C.H.S.; Townsend, R., Thermodynamic properties of organic oxygen compounds XXXVIII. Vapour pressures of some aliphatic ketones, The Journal of Chemical Thermodynamics, 1975, 7, 5, 453-472, https://doi.org/10.1016/0021-9614(75)90275-X . [all data]

Dykyj, 1972
Dykyj, J., Petrochemia, 1972, 12, 1, 13. [all data]

Hales, Lees, et al., 1967
Hales, J.L.; Lees, E.B.; Ruxton, D.J., Thermodynamic properties of organic oxygen compounds. Part 18.-Vapour heat capacities and heats of vaporization of ethyl ketone, ethyl propyl ketone, methyl isopropyl ketone, and methyl phenyl ether, Trans. Faraday Soc., 1967, 63, 1876. [all data]

Collerson, Counsell, et al., 1965, 2
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., Thermodynamic Properties of Organic Oxygen Compounds. Part XV. Purification and Vapour Pressures of Some Ketones and Ethers, J. Chem. Soc., 1965, 3697-3700, https://doi.org/10.1039/jr9650003697 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Meot-Ner, 1984
Meot-Ner, (Mautner)M., The Ionic Hydrogen Bond and Ion Solvation. 1. -NH+ O-, -NH+ N- and -OH+ O- Bonds. Correlations with Proton Affinity. Deviations Due to Structural Effects, J. Am. Chem. Soc., 1984, 106, 5, 1257, https://doi.org/10.1021/ja00317a015 . [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