2-Butanone, 3,3-dimethyl-

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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
Δfliquid-78.523 ± 0.067kcal/molCcbHarrop, Head, et al., 1970ht. of vaporization was from a private communication; ALS
Quantity Value Units Method Reference Comment
Δcliquid-895.67 ± 0.19kcal/molCcbHarrop, Head, et al., 1970ht. of vaporization was from a private communication; Corresponding Δfliquid = -78.525 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid67.50cal/mol*KN/AAndon, Counsell, et al., 1970DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
49.45298.15Andon, Counsell, et al., 1970T = 10 to 360 K.; DH
49.55298.15Harrop, Head, et al., 1970DH

IR Spectrum

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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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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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Due to licensing restrictions, this spectrum cannot be downloaded.

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- 893
NIST MS number 228726

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.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Uno, et al., 1988
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 17357
Instrument Hitachi 323
Boiling point 106

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-1333.693.1Hu, Lu, et al., 2006 
CapillaryHP-1110.697.44Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-130.690.48Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-150.691.81Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-170.693.30Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-190.695.47Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-1110.697.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-150.692.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-170.693.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-190.696.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
PackedSE-30100.698.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedApiezon L120.675.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.685.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L130.672.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.665.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.986.3Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax50.968.5Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax70.974.3Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax90.980.2Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax978.Shimoda, Shigematsu, et al., 199560. m/0.25 mm/0.25 μm, 2. K/min; Tstart: 50. C; Tend: 230. C
CapillaryDB-Wax978.Shimoda, Shigematsu, et al., 1995, 260. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 230. C

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-160.692.Amboni, Junkes, et al., 2002 
CapillaryOV-160.692.Amboni, Junkes, et al., 2002 
PackedApieson L120.681.Kurdina, Markovich, et al., 1969not specified, not specified

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101705.Zenkevich, Eliseenkov, et al., 201125. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone665.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone693.Feng and Mu, 2007Program: not specified
CapillaryHP-1692.Junkes, Amboni, et al., 2004Program: not specified
CapillarySE-30695.Vinogradov, 2004Program: not specified
CapillaryPolydimethyl siloxane692.Junkes, Castanho, et al., 2003Program: not specified
CapillaryPolydimethyl siloxane692.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone693.Estrada and Gutierrez, 1999Program: not specified
CapillaryPolydimethyl siloxanes705.Zenkevich and Chupalov, 1996Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.698.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySOLGel-Wax949.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-Wax978.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryInnowax968.Junkes, Amboni, et al., 2004Program: not specified
CapillaryCarbowax 20M960.Vinogradov, 2004Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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

Harrop, Head, et al., 1970
Harrop, D.; Head, A.J.; Lewis, G.B., Thermodynamic properties of organic oxygen compounds. 22. Enthalpies of combustion of some aliphatic ketones, J. Chem. Thermodyn., 1970, 2, 203-210. [all data]

Andon, Counsell, et al., 1970
Andon, R.J.L.; Counsell, J.F.; Lees, E.B.; Martin, J.F., Thermodynamic properties of organic oxygen compounds. Part XXIII. Low-temperature heat capacity and entropy of C6, C7, and C9 ketones, 1970, J. [all data]

Uno, et al., 1988
Uno, B., et al., Bull. Chem. Soc. Japan, 1988, 61, 1431. [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]

Héberger, Görgényi, et al., 2002
Héberger, K.; Görgényi, M.; Kowalska, T., Temperature dependence of Kováts indices in gas chromatography revisited, J. Chromatogr. A, 2002, 973, 1-2, 135-142, https://doi.org/10.1016/S0021-9673(02)01198-6 . [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]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [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]

Shimoda, Shigematsu, et al., 1995
Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 1995, 43, 6, 1616-1620, https://doi.org/10.1021/jf00054a037 . [all data]

Shimoda, Shigematsu, et al., 1995, 2
Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 1995, 43, 6, 1621-1625, https://doi.org/10.1021/jf00054a038 . [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]

Kurdina, Markovich, et al., 1969
Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133. [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]

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]

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]

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]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [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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