2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-


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:
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
56.2354.AStephenson and Malanowski, 1987Based on data from 339. to 505. K. See also Stull, 1947.; AC

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
339.8 to 505.5.320042506.994-33.907Stull, 1947Coefficents calculated by NIST from author's data.

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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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.
Origin N.W. DAVIES, UNIVERSITY OF TASMANIA, TASMANIA, AUSTRALIA
NIST MS number 70220

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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

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS1304.9Andriamaharavo, 201430. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryZB-11273.Mierendorff, Stahl-Biskup, et al., 200830. m/0.25 mm/0.25 μm, Nitrogen, 3. K/min; Tstart: 45. C; Tend: 230. C
CapillaryHP-11277.Antoniotti, Alezra, et al., 200450. m/0.2 mm/0.33 μm, 2. K/min, 250. C @ 10. min; Tstart: 60. C
CapillaryHP-11246.Antoniotti, Alezra, et al., 200450. m/0.2 mm/0.33 μm, 2. K/min, 250. C @ 10. min; Tstart: 60. C
CapillaryZB-11273.Mierendorff, Stahl-Biskup, et al., 200330. m/0.25 mm/0.25 μm, N2, 3. K/min; Tstart: 45. C; Tend: 230. C
CapillarySPB-Sulfur1309.Mariaca, Berger, et al., 199730. m/0.32 mm/4. μm, He, 45. C @ 13. min, 5. K/min, 240. C @ 5. min

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Wax1784.Ka, Choi, et al., 200530. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min; Tend: 180. C
CapillaryHP-Innowax FSC1830.Baser, Kirimer, et al., 1997He, 60. C @ 10. min, 4. K/min, 240. C @ 10. min; Column length: 60. m; Column diameter: 0.25 mm

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryInnowax1803.Antoniotti, Alezra, et al., 2004Program: not specified
CapillaryHP-Innowax1831.Viljoen, van Vuuren, et al., 200360. m/0.25 mm/0.25 μm; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C

References

Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Mierendorff, Stahl-Biskup, et al., 2008
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008, retrieved from http://www.chemische-analysen-hamburg.de/Publikationen?CapeChamomileOil/. [all data]

Antoniotti, Alezra, et al., 2004
Antoniotti, S.; Alezra, N.; Fernandez, X.; Duñach, E., Catalytic epoxide oxidation: a novel access to flavouring and odorant α-diketones, Flavour Fragr. J., 2004, 19, 5, 373-381, https://doi.org/10.1002/ffj.1371 . [all data]

Mierendorff, Stahl-Biskup, et al., 2003
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 2003, 18, 6, 510-514, https://doi.org/10.1002/ffj.1259 . [all data]

Mariaca, Berger, et al., 1997
Mariaca, R.G.; Berger, T.F.H.; Gauch, R.; Imhof, M.I.; Jeangros, B.; Bosset, J.O., Occurrence of volatile mono- and sesquiterpenoids in highland and lowland plant species as possible precursors for flavor compounds in milk and dairy products, J. Agric. Food Chem., 1997, 45, 11, 4423-4434, https://doi.org/10.1021/jf970216t . [all data]

Ka, Choi, et al., 2005
Ka, M.-H.; Choi, E.H.; Chun, H.-S.; Lee, K.-G., Antioxidative Activity of Volatile Extracts Isolated from Angelica tenuissimae Roots, Peppermint Leaves, Pine Needles, and Sweet Flag Leaves, J. Agric. Food Chem., 2005, 53, 10, 4124-4129, https://doi.org/10.1021/jf047932x . [all data]

Baser, Kirimer, et al., 1997
Baser, K.H.C.; Kirimer, N.; Duman, H., Composition of the essential oil of Micromeria dolichodontha P. H. Davis, Flavour Fragr. J., 1997, 12, 4, 289-291, https://doi.org/10.1002/(SICI)1099-1026(199707)12:4<289::AID-FFJ640>3.0.CO;2-A . [all data]

Viljoen, van Vuuren, et al., 2003
Viljoen, A.; van Vuuren, S.; Ernst, E.; Klepser, M.; Demirci, B.; Baser, H.; van Wyk, B.-E., Osmitopsis asteriscoides (Asteraceae)-the antimicrobial activity and essential oil composition of a Cape-Dutch remedy, J. Ethnopharmacol., 2003, 88, 2-3, 137-143, https://doi.org/10.1016/S0378-8741(03)00191-0 . [all data]


Notes

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