Methacrolein

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.


Gas phase ion energetics data

Go To: Top, References, Notes

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:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C4H6O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)808.7kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity776.8kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.92PEMasclet and Mouvier, 1978LLK

De-protonation reactions

C4H5O- + Hydrogen cation = Methacrolein

By formula: C4H5O- + H+ = C4H6O

Quantity Value Units Method Reference Comment
Δr1576. ± 13.kJ/molG+TSKleingeld and Nibbering, 1984gas phase; Acid: 2-methylpropenal. Reprotonation to dimethyl ketene? G3MP2B3 calculations indicate a dHacid of 396 kcal/mol; B
Quantity Value Units Method Reference Comment
Δr1544. ± 13.kJ/molIMRBKleingeld and Nibbering, 1984gas phase; Acid: 2-methylpropenal. Reprotonation to dimethyl ketene? G3MP2B3 calculations indicate a dHacid of 396 kcal/mol; B

C4H5O- + Hydrogen cation = Methacrolein

By formula: C4H5O- + H+ = C4H6O

Quantity Value Units Method Reference Comment
Δr1578. ± 13.kJ/molG+TSBartmess and Burnham, 1984gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr1549. ± 13.kJ/molIMRBBartmess and Burnham, 1984gas phase; value altered from reference due to change in acidity scale; B
Δr1544. ± 13.kJ/molIMRBKleingeld and Nibbering, 1984gas phase; B

References

Go To: Top, Gas phase ion energetics data, Notes

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

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Masclet and Mouvier, 1978
Masclet, P.; Mouvier, G., Etude par spectrometrie photoelectronique d'aldehydes et de cetones ethyleniques conjugues, J. Electron Spectrosc. Relat. Phenom., 1978, 14, 77. [all data]

Kleingeld and Nibbering, 1984
Kleingeld, J.C.; Nibbering, N.M.M., Negative Ion/Molecule Cycloaddition Reactions of 2-Methylpropenal in the Gas Phase, Recl. Trav. Chim. Pays-Bas, 1984, 103, 3, 87, https://doi.org/10.1002/recl.19841030303 . [all data]

Bartmess and Burnham, 1984
Bartmess, J.E.; Burnham, R., Effect of central substituents on the gas phase acidities of propenes, J. Org. Chem., 1984, 49, 1382. [all data]


Notes

Go To: Top, Gas phase ion energetics data, References