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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

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.


Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-1333.954.7Hu, Lu, et al., 2006 
PackedApiezon L130.935.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L190.943.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPetrocol DH962.1Censullo, Jones, et al., 200350. m/0.25 mm/0.5 «mu»m, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillaryDB-1951.2Sun and Stremple, 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 325. C

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCarbowax1189.5Censullo, Jones, et al., 200360. m/0.25 mm/0.5 «mu»m, He, 50. C @ 10. min, 5. K/min, 250. C @ 10. min

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedDC-400150.961.Anderson, 1968Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101953.Zenkevich, Eliseenkov, et al., 201125. m/0.20 mm/0.25 «mu»m, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C
CapillaryOV-101956.Zenkevich and Tsibulskaya, 1989Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm
CapillaryOV-101956.Zenkevich and Tsibulskaya, 1989Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone945.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone955.Feng and Mu, 2007Program: not specified
CapillarySE-30983.Vinogradov, 2004Program: not specified
CapillaryMethyl Silicone955.Estrada and Gutierrez, 1999Program: not specified
CapillaryOV-1999.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1178.Canuti, Conversano, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: 40 0C (4 min) 2.5 0C/min -> 80 0C 5 0C/min -> 110 0C 10 0C/min -> 220 0C (5 min)
CapillaryDB-Wax1207.Canuti, Conversano, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryBP-201162.Pontes, Marques, et al., 200730. m/0.25 mm/0.25 «mu»m, He; Program: 50C(1min) => 2.5C/min => 100C => 2C/min => 180C => 15C/min => 220C
CapillaryCarbowax 20M1207.Vinogradov, 2004Program: not specified
CapillaryCarbowax 20M1207.Ramsey and Flanagan, 1982Program: not specified

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), Gas Chromatography, NIST Free Links, 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]

Hu, Lu, et al., 2006
Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 2006, 19, 3, 243-247, https://doi.org/10.1360/cjcp2006.19(3).243.5 . [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922 . [all data]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]

Anderson, 1968
Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 1968, 40, 527, 549-557. [all data]

Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Zhakovskaya, Z.A.; Khoroshko, L.O., Gas chromatographic identification of chlorination products of aliphatic ketones, J. Chromatogr., 2011, 1218, 21, 3291-3299, https://doi.org/10.1016/j.chroma.2010.12.056 . [all data]

Zenkevich and Tsibulskaya, 1989
Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 1989, 44, 1, 90-96. [all data]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]

Feng and Mu, 2007
Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0 . [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Canuti, Conversano, et al., 2009
Canuti, V.; Conversano, M.; Li Calzi, M.; Heymann, H.; Matthews, M.A.; Ebeler, S.E., Headspace solid-phase microextraction - gas chromatography - mass spectrometry for profiling free volatile compounds in Cabernet Sauvignon grapes and vines, J. Chromatogr. A., 2009, 1216, 15, 3012-3022, https://doi.org/10.1016/j.chroma.2009.01.104 . [all data]

Pontes, Marques, et al., 2007
Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 2007, 74, 1, 91-103, https://doi.org/10.1016/j.talanta.2007.05.037 . [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), Gas Chromatography, NIST Free Links, References