5-Nonanone

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Gas phase ion energetics data

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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:
HL - Edward P. Hunter and 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
Proton affinity (review)204.0kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity196.4kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.07EIHolmes, Fingas, et al., 1981LLK
9.71EIPotzinger and Bunau, 1969RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H9+11.82?EIPotzinger and Bunau, 1969RDSH
C5H9O+10.86?EIPotzinger and Bunau, 1969RDSH

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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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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- 843
NIST MS number 228976

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Gas Chromatography

Go To: Top, Gas phase ion energetics 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1110.1055.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-150.1051.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-170.1052.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-190.1054.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillarySE-30100.1059.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. μm, He
CapillarySE-30110.1059.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. μm, He
CapillarySE-3080.1060.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. μm, He
CapillarySE-3090.1060.Golovnya, Syomina, et al., 199725. m/0.32 mm/1. μm, He
PackedApiezon L120.1038.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.1052.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L130.1035.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L190.1039.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.1353.9Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax50.1334.1Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax70.1340.6Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax90.1347.3Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryPEG-20M80.1309.9Orav, Kuningas, et al., 199450. m/0.2 mm/0.13 μm, He
CapillaryPEG-20M80.1321.0Orav, Kuningas, et al., 199450. m/0.2 mm/0.19 μm, He
CapillaryPEG-20M80.1325.6Orav, Kuningas, et al., 199450. m/0.2 mm/0.22 μm, He

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

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Column type Active phase I Reference Comment
CapillarySPB-51073.Engel and Ratel, 200760. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min
CapillaryDB-11051.4Sun and Stremple, 200330. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryUltra-21075.3Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 15. K/min; Tstart: 60.01 C
CapillaryUltra-21073.1Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 2. K/min; Tstart: 60.01 C
CapillaryUltra-21074.5Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 7. K/min; Tstart: 60.01 C
CapillaryUltra-21077.6Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 15. K/min; Tstart: 120.01 C
CapillaryUltra-21076.2Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 2. K/min; Tstart: 120.01 C
CapillaryUltra-21076.9Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 7. K/min; Tstart: 120.01 C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-160.1051.Amboni, Junkes, et al., 2002 
CapillarySE-3090.1057.Berezkin and Korolev, 1985Helium; Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-3090.1064.Berezkin and Korolev, 1985Helium; Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-3090.1066.Berezkin and Korolev, 1985Helium; Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-3090.1070.Berezkin and Korolev, 1985Helium; Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-3090.1076.Berezkin and Korolev, 1985Helium; Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-3090.1082.Berezkin and Korolev, 1985Helium; Column length: 25. m; Column diameter: 0.32 mm

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-1011060.Zenkevich, Eliseenkov, et al., 201125. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C
CapillaryOV-1011073.Menon, Chacko, et al., 1999N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; Tstart: 80. C
CapillaryOV-1011074.Anker, Jurs, et al., 19902. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-11053.Schreyen, Dirinck, et al., 1979N2, 1. K/min; Column length: 183. m; Column diameter: 0.762 mm; Tstart: 0. C; Tend: 230. C

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

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Column type Active phase I Reference Comment
CapillaryHP-11051.Junkes, Amboni, et al., 2004Program: not specified
CapillarySE-301058.Vinogradov, 2004Program: not specified
CapillarySE-301074.Vinogradov, 2004Program: not specified
CapillaryPolydimethyl siloxane1051.Junkes, Castanho, et al., 2003Program: not specified
CapillaryOV-1011054.Zenkevich and Malamakhov, 1987He; Column length: 50. m; Column diameter: 0.24 mm; Program: not specified
CapillaryOV-11074.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax1360.Menon, Chacko, et al., 1999N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; Tstart: 80. C
CapillaryCarbowax 20M1360.Anker, Jurs, et al., 19902. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryInnowax1334.Junkes, Amboni, et al., 2004Program: not specified
CapillaryCarbowax 20M1330.Vinogradov, 2004Program: not specified
CapillaryCarbowax 20M1360.Vinogradov, 2004Program: not specified
CapillaryDB-Wax1325.Peng, Yang, et al., 1991Program: not specified
CapillaryCarbowax 20M1330.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase ion energetics 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.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P., Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations, Can. J. Chem., 1981, 59, 80. [all data]

Potzinger and Bunau, 1969
Potzinger, P.; Bunau, G.v., Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung, Ber. Bunsen-Ges. Phys. Chem., 1969, 73, 466. [all data]

Héberger and Görgényi, 1999
Héberger, K.; Görgényi, M., Principal component analysis of Kováts indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 1999, 845, 1-2, 21-31, https://doi.org/10.1016/S0021-9673(99)00323-4 . [all data]

Golovnya, Syomina, et al., 1997
Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 1997, 46, 2, 314-318, https://doi.org/10.1007/BF02494370 . [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [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]

Orav, Kuningas, et al., 1994
Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 1994, 659, 1, 143-150, https://doi.org/10.1016/0021-9673(94)85016-X . [all data]

Engel and Ratel, 2007
Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012 . [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]

Akporhonor, le Vent, et al., 1990
Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 1990, 504, 269-278, https://doi.org/10.1016/S0021-9673(01)89532-7 . [all data]

Amboni, Junkes, et al., 2002
Amboni, R.D.DeM.C.; Junkes, B. daS.; Yunes, R.A.; Heinzen, V.E.F., Quantitative structure-property relationships study of chromatographic retention indices and normal boiling points for oxo compounds using the semi-empirical topological method, J. Mol. Struct. (Theochem), 2002, 586, 1-3, 71-80, https://doi.org/10.1016/S0166-1280(02)00062-3 . [all data]

Berezkin and Korolev, 1985
Berezkin, V.G.; Korolev, A.A., Investigation of the role of adsorption at the stationary phase interface in capillary columns with cross-linked phases, Chromatographia, 1985, 20, 8, 482-486, https://doi.org/10.1007/BF02344790 . [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]

Menon, Chacko, et al., 1999
Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 1999, 14, 1, 65-68, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<65::AID-FFJ789>3.0.CO;2-A . [all data]

Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [all data]

Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N., Flavor analysis of quince, J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058 . [all data]

Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 2004, 15, 2, 183-189, https://doi.org/10.1590/S0103-50532004000200005 . [all data]

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

Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]

Zenkevich and Malamakhov, 1987
Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, 1987, 2, 101-106. [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]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]


Notes

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References