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Isoxazole, 5-methyl-

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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
Deltafgas8.14 ± 0.18kcal/molCcbHamilton, Benton, et al., 1978 
Deltafgas3.6 ± 0.8kcal/molCcbTappi, 1940Heat of formation derived by Cox and Pilcher, 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafliquid-1.34 ± 0.18kcal/molCcbHamilton, Benton, et al., 1978 
Deltafliquid-6.42 ± 0.55kcal/molCcbTappi, 1940Heat of formation derived by Cox and Pilcher, 1970
Quantity Value Units Method Reference Comment
Deltacliquid-545.65 ± 0.17kcal/molCcbHamilton, Benton, et al., 1978 
Deltacliquid-540.57 ± 0.54kcal/molCcbTappi, 1940Reanalyzed by Cox and Pilcher, 1970, Original value = -540.8 ± 0.54 kcal/mol

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil395.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Deltavap9.48 ± 0.04kcal/molCHamilton, Benton, et al., 1978ALS
Deltavap9.49 ± 0.05kcal/molCHamilton, Benton, et al., 1978AC
Deltavap10.0 ± 0.5kcal/molETappi, 1940Heat of formation derived by Cox and Pilcher, 1970; ALS

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 compiled by: Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

IE (eV) Method Reference Comment
9.61PEKobayashi, Kubota, et al., 1982Vertical value

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 Japan AIST/NIMC Database- Spectrum MS-NW-6437
NIST MS number 233404

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-101110.702.Golovnya, Kuz'menko, et al., 2000He; Phase thickness: 0.4 «mu»m

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySOLGel-Wax1215.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)

References

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

Hamilton, Benton, et al., 1978
Hamilton, W.S.; Benton, S.; French, J.; McCormick, D.; Pustejovsky, S.; Thompson, P., Enthalpies of combustion and formation of 3-methylisoxazole and 5-methylisoxazole, J. Chem. Eng. Data, 1978, 23, 201-203. [all data]

Tappi, 1940
Tappi, G., Sul calore di combustione degli isossiazoli, Gazz. Chim. Ital., 1940, 70, 414-422. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Kobayashi, Kubota, et al., 1982
Kobayashi, T.; Kubota, T.; Ezumi, K.; Utsunomiya, C., Photoelectron angular distribution study of some isoxazoles combined with perturbation theoretic approach, Bull. Chem. Soc. Jpn., 1982, 55, 3915. [all data]

Golovnya, Kuz'menko, et al., 2000
Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 321-324, https://doi.org/10.1007/BF02494681 . [all data]

Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F., Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS), J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x . [all data]


Notes

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