Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

Benzoic acid, 4-nitro-

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 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
10.2 ± 0.2EIBenoit, 1973LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7H4NO3+11.6 ± 0.2OHEIBenoit, 1973LLK

De-protonation reactions

C7H4NO4- + Hydrogen cation = Benzoic acid, 4-nitro-

By formula: C7H4NO4- + H+ = C7H5NO4

Quantity Value Units Method Reference Comment
Deltar328.1 ± 2.2kcal/molG+TSTaft and Bordwell, 1988gas phase; B
Quantity Value Units Method Reference Comment
Deltar321.1 ± 2.0kcal/molIMRETaft and Bordwell, 1988gas 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.

Benoit, 1973
Benoit, F., Substituent effects in mass spectrometry. III. Substituent effects in the dissociation of the molecular ions of para and meta subtituted benzoic acids, Org. Mass Spectrom., 1973, 7, 295. [all data]

Taft and Bordwell, 1988
Taft, R.W.; Bordwell, F.G., Structural and Solvent Effects Evaluated from Acidities Measured in Dimethyl Sulfoxide and in the Gas Phase, Acc. Chem. Res., 1988, 21, 12, 463, https://doi.org/10.1021/ar00156a005 . [all data]


Notes

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