2-Cyclohexen-1-one, 4,4-dimethyl-


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: Robert L. Brown and Stephen E. Stein

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference
346.00.026Aldrich Chemical Company Inc., 1990

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 by: John E. Bartmess

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Individual Reactions

C8H11O- + Hydrogen cation = 2-Cyclohexen-1-one, 4,4-dimethyl-

By formula: C8H11O- + H+ = C8H12O

Quantity Value Units Method Reference Comment
Δr365.5 ± 2.1kcal/molG+TSBartmess and Kiplinger, 1986gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr357.7 ± 2.0kcal/molIMREBartmess and Kiplinger, 1986gas phase; value altered from reference due to change in acidity scale

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 by: John E. Bartmess

De-protonation reactions

C8H11O- + Hydrogen cation = 2-Cyclohexen-1-one, 4,4-dimethyl-

By formula: C8H11O- + H+ = C8H12O

Quantity Value Units Method Reference Comment
Δr365.5 ± 2.1kcal/molG+TSBartmess and Kiplinger, 1986gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr357.7 ± 2.0kcal/molIMREBartmess and Kiplinger, 1986gas phase; value altered from reference due to change in acidity scale

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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Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Chemical Concepts
NIST MS number 194237

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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

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1651.Souza, Re-Poppi, et al., 201230. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 5. K/min; Tend: 240. C

References

Go To: Top, Phase change data, Reaction thermochemistry data, 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.

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Bartmess and Kiplinger, 1986
Bartmess, J.E.; Kiplinger, J.P., 'Kinetic' vs. thermodynamic acidities of enones in the gas phase, J. Org. Chem., 1986, 51, 2173. [all data]

Souza, Re-Poppi, et al., 2012
Souza, J.B.G.; Re-Poppi, N.; Raposo, J.L.(Jr)., Characterization of pyroligneous acid used in agriculture by gas chromatography - mass spectrometry (in press), J. Braz. Chem. Soc., 2012, 00, 00, 1-8. [all data]


Notes

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