2-Butene, 2,3-dimethyl-

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-16.80 ± 0.36kcal/molEqkWiberg and Hao, 1991Heat of hydration; ALS
Δfgas-16.35 ± 0.35kcal/molEqkRodgers and Wu, 1971Heat of isomerization; ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
32.340 ± 0.065334.20Scott D.W., 1955GT
33.939 ± 0.067355.25
36.960 ± 0.074393.20
40.069 ± 0.081433.20
43.100 ± 0.086473.20

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
27.710273.15Scott D.W., 1955Recommended results of statistical thermodynamics calculation are in good agreement with experimental data.; GT
29.541298.15
29.680300.
37.481400.
45.041500.
51.781600.
57.670700.
62.780800.
67.249900.
71.1401000.
74.5511100.
77.5101200.
80.0791300.
82.3301400.
84.3091500.

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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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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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-3539
NIST MS number 230825

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.


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
CapillaryMethyl Silicone30.630.4Soják, Addová, et al., 2002He; Column length: 150. m; Column diameter: 0.250 mm
CapillarySqualane30.624.2Soják, Addová, et al., 2002He; Column length: 93. m; Column diameter: 0.250 mm
CapillarySqualane25.624.Hilal, Carreira, et al., 1994 
CapillaryOV-10140.630.Laub and Purnell, 1988 
CapillaryOV-10160.631.Laub and Purnell, 1988 
CapillaryOV-10180.631.Laub and Purnell, 1988 
CapillaryOV-10150.630.6Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm, N2
CapillaryOV-10170.631.1Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm, N2
CapillarySqualane50.625.3Boneva and Dimov, 1986N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.626.Boneva and Dimov, 1986N2; Column length: 100. m; Column diameter: 0.25 mm
PackedSE-3042.630.Rudenko, Mal'tsev, et al., 1985Column length: 3. m
CapillaryDB-140.631.Lubeck and Sutton, 198460. m/0.264 mm/0.25 μm, H2
CapillaryHP-PONA40.631.Lubeck and Sutton, 198450. m/0.21 mm/0.5 μm, H2
CapillarySqualane50.624.8Bajus, Veselý, et al., 1979Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.626.Bajus, Veselý, et al., 1979Column length: 100. m; Column diameter: 0.25 mm
PackedSqualane80.626.Chrétien and Dubois, 1977 
CapillarySqualane50.625.Chretien and Dubois, 1976 
CapillarySqualane50.625.Rijks, van den Berg, et al., 1974 
CapillarySqualane50.625.Rijks, van den Berg, et al., 1974 
CapillarySqualane70.626.Rijks, van den Berg, et al., 1974 
CapillarySqualane70.626.Rijks, van den Berg, et al., 1974 
CapillarySqualane50.625.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.626.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane40.614.Matukuma, 1969N2; Column length: 91.4 m; Column diameter: 0.25 mm
PackedSqualane27.625.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.626.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.627.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.627.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
CapillarySqualane70.625.Schomburg, 1967Ar; Column length: 100. m
PackedSqualane26.612.Zulaïca and Guiochon, 1966Column length: 10. m

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone632.0Soják, Addová, et al., 2002He, 1. K/min; Column length: 150. m; Column diameter: 0.250 mm; Tstart: 30. C; Tend: 200. C
CapillaryPetrocol DH624.32White, Douglas, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryPetrocol DH624.38White, Douglas, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryPetrocol DH624.White, Hackett, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySqualane40.624.2Sojak, Addova, et al., 2000He; Column length: 93. m; Column diameter: 0.25 mm
CapillaryMethyl Silicone50.625.N/AN2; Column length: 74.6 m; Column diameter: 0.28 mm
CapillarySqualane70.625.Schomburg, 1966 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-1630.Ramnas, Ostermark, et al., 199450. m/0.32 mm/1.0 μm, He, 2. K/min; Tstart: -20. C

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone627.Chen and Feng, 2007Program: not specified
CapillaryPolydimethyl siloxane626.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone630.Zenkevich and Marinichev, 2001Program: not specified
PackedSE-30649.Robinson and Odell, 1971N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold)
PackedSqualane631.Robinson and Odell, 1971N2, Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold)

References

Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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.

Wiberg and Hao, 1991
Wiberg, K.B.; Hao, S., Enthalpies of hydration of alkenes. 4. Formation of acyclic tert-alcohols, J. Org. Chem., 1991, 56, 5108-5110. [all data]

Rodgers and Wu, 1971
Rodgers, A.S.; Wu, M.-C.R., Thermochemistry of the gas-phase iodine catalyzed isomerization: 2,3-dimethyl-1-butene = 2,3-dimethyl-2-butene, J. Chem. Thermodyn., 1971, 3, 591-597. [all data]

Scott D.W., 1955
Scott D.W., 2,3-Dimethyl-2-butene: thermodynamic properties in the solid, liquid and vapor states, J. Am. Chem. Soc., 1955, 77, 4993-4998. [all data]

Soják, Addová, et al., 2002
Soják, L.; Addová, G.; Kubinec, R.; Kraus, A.; Hu, G., Gas chromatographic-mass spectrometric characterization of all acyclic C5-C7 alkenes from fluid catalytic cracked gasoline using polydimethylsiloxane and squalane stationary phases, J. Chromatogr. A, 2002, 947, 1, 103-117, https://doi.org/10.1016/S0021-9673(01)01564-3 . [all data]

Hilal, Carreira, et al., 1994
Hilal, S.H.; Carreira, L.A.; Karickhoff, S.W.; Melton, C.M., Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure, J. Chromatogr. A, 1994, 662, 2, 269-280, https://doi.org/10.1016/0021-9673(94)80515-6 . [all data]

Laub and Purnell, 1988
Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1988, 11, 9, 649-660, https://doi.org/10.1002/jhrc.1240110908 . [all data]

Boneva and Dimov, 1986
Boneva, S.; Dimov, N., Gas Chromatographic Retention Indices for Alkenes on OV-101 and Squalane Capillary Columns, Chromatographia, 1986, 21, 3, 149-151, https://doi.org/10.1007/BF02311743 . [all data]

Rudenko, Mal'tsev, et al., 1985
Rudenko, G.I.; Mal'tsev, V.V.; Studenichnik, V.N.; Ustinov, E.P., Gas chromatographic analysis of volatile substances evolved into atmosphere from polymer materials, Zh. Anal. Khim., 1985, 40, 6, 1119-1127. [all data]

Lubeck and Sutton, 1984
Lubeck, A.J.; Sutton, D.L., Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1984, 7, 9, 542-544, https://doi.org/10.1002/jhrc.1240070913 . [all data]

Bajus, Veselý, et al., 1979
Bajus, M.; Veselý, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 1. Pyrolysis of heptane, Ind. Eng. Chem. Prod. Res. Dev., 1979, 18, 1, 30-37, https://doi.org/10.1021/i360069a007 . [all data]

Chrétien and Dubois, 1977
Chrétien, J.R.; Dubois, J.E., Topological analysis of gas-liquid chromatographic behavior of alkenes, Anal. Chem., 1977, 49, 6, 747-756, https://doi.org/10.1021/ac50014a021 . [all data]

Chretien and Dubois, 1976
Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 1976, 126, 171-189, https://doi.org/10.1016/S0021-9673(01)84071-1 . [all data]

Rijks, van den Berg, et al., 1974
Rijks, J.A.; van den Berg, J.H.M.; Diependaal, J.P., Characterization of hydrocarbons in complex mixtures by two-dimensional precision gas chromatography, J. Chromatogr., 1974, 91, 603-612, https://doi.org/10.1016/S0021-9673(01)97941-5 . [all data]

Rijks and Cramers, 1974
Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 1974, 7, 3, 99-106, https://doi.org/10.1007/BF02269819 . [all data]

Matukuma, 1969
Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 1969, 7, 55-75. [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Schomburg, 1967
Schomburg, G., Struktur und Retentionsverhalten von Offenkettigen und Cyclischen Kohlenwasserstoffen und Deren Einfacher Substitutionsprodukte, Anal. Chim. Acta., 1967, 38, 45-64, https://doi.org/10.1016/S0003-2670(01)80560-2 . [all data]

Zulaïca and Guiochon, 1966
Zulaïca, J.; Guiochon, G., Analyse des hauts polymères par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application à quelques hydrocarbures macromoléculaires purs, Bull. Soc. Chim. Fr., 1966, 4, 1351-1363. [all data]

White, Douglas, et al., 1992
White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 1992, 6, 1, 76-82, https://doi.org/10.1021/ef00031a012 . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Sojak, Addova, et al., 2000
Sojak, L.; Addova, G.; Kubinec, R.; Ruman, J.; Hu, G., GC-MS characterization of all acyclic C5-C7 alkenes from FCC gasoline using squalane stationary phase, Petroleum and Coal, 2000, 42, 3-4, 188-194. [all data]

Schomburg, 1966
Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 1966, 23, 1-17, https://doi.org/10.1016/S0021-9673(01)98652-2 . [all data]

Ramnas, Ostermark, et al., 1994
Ramnas, O.; Ostermark, U.; Peterson, G., Characterization of sixty alkenes in a cat-cracked gasoline naphtha by gas chromatography, Chromatographia, 1994, 38, 3/4, 222-226, https://doi.org/10.1007/BF02290340 . [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]

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 Marinichev, 2001
Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 2001, 42, 5, 893-902. [all data]

Robinson and Odell, 1971
Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8 . [all data]


Notes

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