Butanal, 3,3-dimethyl-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Reaction thermochemistry data

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 as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C6H11O- + Hydrogen cation = Butanal, 3,3-dimethyl-

By formula: C6H11O- + H+ = C6H12O

Quantity Value Units Method Reference Comment
Δr1509. ± 10.kJ/molD-EAZimmerman, Reed, et al., 1977gas phase; B
Quantity Value Units Method Reference Comment
Δr1482. ± 11.kJ/molH-TSZimmerman, Reed, et al., 1977gas phase; B

Water + 1,1-Dimethoxy-3,3-dimethylbutane = Butanal, 3,3-dimethyl- + 2Methyl Alcohol

By formula: H2O + C8H18O2 = C6H12O + 2CH4O

Quantity Value Units Method Reference Comment
Δr33.34 ± 0.15kJ/molEqkWiberg and Squires, 1981liquid phase; ALS

Gas phase ion energetics data

Go To: Top, Reaction thermochemistry 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 as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
9.610 ± 0.005PEHernandez, Masclet, et al., 1977LLK

De-protonation reactions

C6H11O- + Hydrogen cation = Butanal, 3,3-dimethyl-

By formula: C6H11O- + H+ = C6H12O

Quantity Value Units Method Reference Comment
Δr1509. ± 10.kJ/molD-EAZimmerman, Reed, et al., 1977gas phase; B
Quantity Value Units Method Reference Comment
Δr1482. ± 11.kJ/molH-TSZimmerman, Reed, et al., 1977gas phase; B

Gas Chromatography

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1110.697.02Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-130.687.24Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-150.689.09Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-170.691.42Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 μm
CapillaryHP-190.694.01Héberger, 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-150.689.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-170.691.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2
CapillaryHP-190.694.Héberger and Görgényi, 199950. m/0.32 mm/1.05 μm, N2

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.988.3Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax50.968.6Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax70.974.8Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm
CapillaryHP-Innowax90.981.4Héberger and Görgényi, 199930. m/0.32 mm/0.5 μm

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-1689.Junkes, Amboni, et al., 2004Program: not specified
CapillaryPolydimethyl siloxane689.Junkes, Castanho, et al., 2003Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryInnowax969.Junkes, Amboni, et al., 2004Program: not specified

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, Notes

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

Zimmerman, Reed, et al., 1977
Zimmerman, A.H.; Reed, K.J.; Brauman, J.I., Photodetachment of electrons from enolate anions. Gas phase electron affinities of enolate radicals, J. Am. Chem. Soc., 1977, 99, 7203. [all data]

Wiberg and Squires, 1981
Wiberg, K.B.; Squires, R.R., Thermochemical studies of carbonyl reactions. 2. Steric effects in acetal and ketal hydrolysis, J. Am. Chem. Soc., 1981, 103, 4473-4478. [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]

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]

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]

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]


Notes

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References