Butanal, 3,3-dimethyl-

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Phase change 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: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director

Quantity Value Units Method Reference Comment
Tboil375.9KN/APomerantz, 1952Uncertainty assigned by TRC = 2. K
Tboil376.KN/ASchmerling, 1946Uncertainty assigned by TRC = 4. K
Tboil380.15KN/ACook, 1943Uncertainty assigned by TRC = 3. K

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Reaction 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:
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

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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:
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

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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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


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
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

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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

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

Pomerantz, 1952
Pomerantz, P., Synthesis and physical properties of n-heptane and 2,2,4-trimethylpentane, J. Res. Natl. Bur. Stand. (U. S.), 1952, 48, 76-81. [all data]

Schmerling, 1946
Schmerling, L., Condensation of Saturated Halides with Unsaturated Compounds II. The Condensation of ALkyl Halides with Monohaloolefins, J. Am. Chem. Soc., 1946, 68, 1650-4. [all data]

Cook, 1943
Cook, N.C., The polymerization of tetramethylethylene hydrogenation studies., Ph.D. Thesis, Penn. State Univ., Univ. Park, PA, 1943. [all data]

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

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