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4-Heptanone, 2,6-dimethyl-

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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-357.7 ± 1.2kJ/molCcrSeller, 1970 

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-408.6 ± 1.2kJ/molCcrSeller, 1970ALS
Quantity Value Units Method Reference Comment
Deltacliquid-5705.5 ± 1.1kJ/molCcrSeller, 1970Corresponding «DELTA»fliquid = -408.56 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
297.3298.15Vesely, Barcal, et al., 1989T = 298.15 to 318.15 K.; 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:
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
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
Tboil441. ± 3.KAVGN/AAverage of 16 out of 17 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus229. ± 5.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap51.0kJ/molN/AAmbrose, Ellender, et al., 1975Based on data from 322. - 471. K.; AC
Deltavap50.92 ± 0.04kJ/molCSeller, 1970ALS
Deltavap50.9 ± 0.1kJ/molCSeller, 1970AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
38.600379.3N/ASvoboda, Kubes, et al., 1992Value corrected to 298.15 K, obtained by extrapolation.; DH
49.8 ± 0.1308.CSvoboda, Kubes, et al., 1992AC
49.3 ± 0.1313.CSvoboda, Kubes, et al., 1992AC
48.4 ± 0.1323.CSvoboda, Kubes, et al., 1992AC
47.9 ± 0.1328.CSvoboda, Kubes, et al., 1992AC
47.1 ± 0.1338.CSvoboda, Kubes, et al., 1992AC
46.6 ± 0.1343.CSvoboda, Kubes, et al., 1992AC
46.1 ± 0.1348.CSvoboda, Kubes, et al., 1992AC
45.2 ± 0.1358.CSvoboda, Kubes, et al., 1992AC
46.8351.A,MMStephenson and Malanowski, 1987Based on data from 336. - 451. K. See also Stross, Gable, et al., 1947.; AC

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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)9.01 ± 0.03eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
8.98 ± 0.01PEHernandez, Masclet, et al., 1977LLK
9.04 ± 0.03PIVilesov, 1960RDSH

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

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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

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.
Origin NIST Mass Spectrometry Data Center, 1998.
NIST MS number 291436

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References

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

Seller, 1970
Seller, P., Enthalpies of formation of some aliphatic branched ketones, J. Chem. Thermodyn., 1970, 2, 211-219. [all data]

Vesely, Barcal, et al., 1989
Vesely, F.; Barcal, P.; Zabransky, M.; Svoboda, V., Heat capacities of 4-methyl-2-pentanone, 2,6-dimethyl-4-heptanone, 1-hexanol, 1-heptanol, and 1-octanol in the temperature range 298-318 K, Collect. Czech. Chem. Commun., 1989, 54, 602-607. [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]

Svoboda, Kubes, et al., 1992
Svoboda, V.; Kubes, V.; Basarova, P., Enthalpies of vaporization and cohesive energies of hexan-2-one, 2-methylpentan-4-one, 2,2-dimethylbutan-3-one, 2,6-dimethylheptan-4-one and cyclohexanone, J. Chem. Thermodynam., 1992, 24, 333-336. [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]

Stross, Gable, et al., 1947
Stross, F.H.; Gable, C.M.; Rounds, G.C., The Vapor Pressures and Some Other Properties of Di-i-butyl Ketone and Di-i-butylcarbinol, J. Am. Chem. Soc., 1947, 69, 7, 1629-1630, https://doi.org/10.1021/ja01199a017 . [all data]

Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G., Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]

Vilesov, 1960
Vilesov, F.I., The photoionization of vapors of compounds whose molecules contain carbonyl groups, Dokl. Phys. Chem., 1960, 132, 521, In original 1332. [all data]


Notes

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