3-Pentanone, 2-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
Δfgas-286.1 ± 0.9kJ/molCcrSeller, 1970 

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-1333.733.Hu, Lu, et al., 2006 
CapillaryOV-1333.733.Hu, Lu, et al., 2006 

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-54748.Rembold, Wallner, et al., 198930. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryBP-1722.Bianchini, Tomi, et al., 200350. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C
CapillaryBP-1722.Bianchini, Tomi, et al., 200350. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C
CapillaryDB-1726.0Sun and Stremple, 200330. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryDB-5747.9Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryBP-1722.Bianchini, Tomi, et al., 200150. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C

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

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Column type Active phase I Reference Comment
CapillaryBP-201003.Bianchini, Tomi, et al., 200350. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C
CapillaryBP-201003.Bianchini, Tomi, et al., 200350. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C
CapillaryBP-201003.Bianchini, Tomi, et al., 200150. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 35. min; Tstart: 60. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-160.732.Amboni, Junkes, et al., 2002 
CapillaryOV-160.732.Amboni, Junkes, et al., 2002 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101737.Zenkevich, Eliseenkov, et al., 201125. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C
CapillaryHP-5752.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min

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

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Column type Active phase I Reference Comment
CapillarySLB-5 MS742.Costa, De Fina, et al., 200830. m/0.25 mm/0.25 μm, Helium; Program: 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min)
CapillarySLB-5 MS742.Costa, De Fina, et al., 200830. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryMethyl Silicone733.Feng and Mu, 2007Program: not specified
CapillaryMethyl Silicone734.Blunden, Aneja, et al., 200560. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
CapillaryPolydimethyl siloxane732.Junkes, Castanho, et al., 2003Program: not specified
CapillaryPolydimethyl siloxane732.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone733.Estrada and Gutierrez, 1999Program: not specified
CapillaryMethyl Silicone733.Estrada and Gutierrez, 1999Program: not specified
CapillaryDB-1732.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 μm; Program: not specified
CapillaryDB-1732.Ciccioli, Brancaleoni, et al., 199360. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryZB-Wax1005.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillarySupelcowax-10989.Girard and Lau, 199590. m/0.25 mm/0.25 μm, He, 35. C @ 20. min, 2. K/min, 220. C @ 30. min
CapillaryCarbowax 20M972.Kawakami and Kobayashi, 1991He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySOLGel-Wax997.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
CapillarySOLGel-Wax1003.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryHP-Innowax1007.Cajka, Riddellova, et al., 201030. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (1 min) 5 oC/min -> 170 0C 10 0C/min -> 260 0C (1 min)
CapillaryDB-Wax1000.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Gas Chromatography, 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]

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]

Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018 . [all data]

Bianchini, Tomi, et al., 2003
Bianchini, A.; Tomi, P.; Bernardini, A.F.; Morelli, I.; Flamini, G.; Cioni, P.L.; Usai, M.; Marchetti, M., A comparative study of volatile constituents of two Helichrysum italicum (Roth) Guss. Don Fil subspecies growing in Corsica (France), Tuscany and Sardinia (Italy), Flavour Fragr. J., 2003, 18, 6, 487-491, https://doi.org/10.1002/ffj.1231 . [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]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Bianchini, Tomi, et al., 2001
Bianchini, A.; Tomi, P.; Costa, J.; Bernardini, A.F., Composition of Helichrysum italicum (Roth) G. Don fil. subsp. italicum essential oils from Corsica (France), Flavour Fragr. J., 2001, 16, 1, 30-34, https://doi.org/10.1002/1099-1026(200101/02)16:1<30::AID-FFJ941>3.0.CO;2-F . [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]

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]

Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 2008, 24, 2, 75-82, https://doi.org/10.1002/ffj.1919 . [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]

Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053 . [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]

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]

Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, 1994, 549-568. [all data]

Ciccioli, Brancaleoni, et al., 1993
Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 1993, 643, 1-2, 55-69, https://doi.org/10.1016/0021-9673(93)80541-F . [all data]

Girard and Lau, 1995
Girard, B.; Lau, O.L., Effect of maturity and storage on quality and volatile production of 'Jonagold' apples, Food Res. Int., 1995, 28, 5, 465-471, https://doi.org/10.1016/0963-9969(96)81393-7 . [all data]

Kawakami and Kobayashi, 1991
Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 1991, 39, 7, 1275-1279, https://doi.org/10.1021/jf00007a016 . [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]

Cajka, Riddellova, et al., 2010
Cajka, T.; Riddellova, K.; Klimankova, E.; Carna, M.; Pudil, F.; Hajslova, J., Traceability of olive oil based on volatiles pattern and multivariante analysis, Food Chem., 2010, 121, 1, 282-289, https://doi.org/10.1016/j.foodchem.2009.12.011 . [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

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