Propanal, 2,2-dimethyl-

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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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C5H10O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.51 ± 0.01eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
0.000521EFDDesfrancois, Abdoul-Carime, et al., 1994EA: 0.5 meV. Dipole-bound state.; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.51PITraeger, 1985LBLHLM
9.50 ± 0.01PEHernandez, Masclet, et al., 1977LLK
9.51 ± 0.01PECocksey, Eland, et al., 1971LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H5O+9.64C2H5PITraeger, 1985LBLHLM

De-protonation reactions

C5H9O- + Hydrogen cation = Propanal, 2,2-dimethyl-

By formula: C5H9O- + H+ = C5H10O

Quantity Value Units Method Reference Comment
Δr1621. ± 17.kJ/molG+TSNoest and Nibbering, 1980gas phase; B
Quantity Value Units Method Reference Comment
Δr1594. ± 17.kJ/molIMRBNoest and Nibbering, 1980gas phase; B

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-5375
NIST MS number 231221

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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-1110.586.08Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-130.580.50Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-150.581.71Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-170.583.28Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-190.584.49Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-1110.586.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-150.582.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-170.583.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-190.584.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
PackedApiezon L120.564.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.575.Bogoslovsky, Anvaer, et al., 1978Celite 545

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.835.6Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax50.822.6Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax70.826.7Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax90.831.1Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax809.Beauchene, Grua-Priol, et al., 200060. m/0.32 mm/0.5 μm, He, 3. K/min, 160. C @ 5. min; Tstart: 30. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-160.582.Amboni, Junkes, et al., 2002 
PackedApieson L120.566.Kurdina, Markovich, et al., 1969not specified, not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySOLGel-Wax807.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-Wax809.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: 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.

Desfrancois, Abdoul-Carime, et al., 1994
Desfrancois, C.; Abdoul-Carime, H.; Khelifa, N.; Schermann, J.P., Fork 1/r to 1/r2 Potentials: Electron Exchange between Rydberg Atoms and Polar Molecules, Phys. Rev. Lett., 1994, 73, 18, 2436, https://doi.org/10.1103/PhysRevLett.73.2436 . [all data]

Traeger, 1985
Traeger, J.C., Heat of formation for the propanoyl cation by photoionization mass spectrometry, Org. Mass Spectrom., 1985, 20, 223. [all data]

Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G., Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]

Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J., The effect of alkyl substitution on ionisation potential, J. Chem. Soc., 1971, (B), 790. [all data]

Noest and Nibbering, 1980
Noest, A.J.; Nibbering, N.M.M., Homoconjugation vs. charge dipole stabilization interaction effects in the stabilization of carbanions in the gas phase, J. Am. Chem. Soc., 1980, 102, 6427. [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]

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]

Beauchene, Grua-Priol, et al., 2000
Beauchene, D.; Grua-Priol, J.; Lamer, T.; Demaimay, M.; Quemeneur, F., Concentration by pervaporation of aroma compounds from Fucus serratus, J. Sci. Food Agric., 2000, 75, 451-458. [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]

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

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