Nitroethylene
- Formula: C2H3NO2
- Molecular weight: 73.0507
- IUPAC Standard InChI: InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2
- IUPAC Standard InChIKey: RPMXALUWKZHYOV-UHFFFAOYSA-N
- CAS Registry Number: 3638-64-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Species with the same structure:
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
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
LL - Sharon G. Lias and Joel F. Liebman
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| >1.64784 | IMRB | Bartmess, 1980 | Computations indicate HOF(A-) ca. -10, EA ca. 19 kcal/mol; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 11.0 | EST | Takhistov and Ponomarev, 1994 | LL |
| 10.85 | PE | Pasa-Tolic, Klasine, et al., 1990 | LL |
De-protonation reactions
C2H2NO2- + =
By formula: C2H2NO2- + H+ = C2H3NO2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1515. ± 19. | kJ/mol | EIAE | Shiga, Yamaoka, et al., 1972 | gas phase; From CH2=CHNO2; B |
| ΔrH° | <1563.1 | kJ/mol | G+TS | Bartmess, 1980 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1483. ± 22. | kJ/mol | H-TS | Shiga, Yamaoka, et al., 1972 | gas phase; From CH2=CHNO2; B |
| ΔrG° | <1531.3 | kJ/mol | IMRB | Bartmess, 1980 | gas 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.
Bartmess, 1980
Bartmess, J.E.,
Solvent effects on ion-molecule reactions. Vinyl anions vs. conjugate addition,
J. Am. Chem. Soc., 1980, 102, 2483. [all data]
Takhistov and Ponomarev, 1994
Takhistov, V.V.; Ponomarev, D.A.,
Isodesmic reactions and thermochemistry of ions,
Org. Mass Spectrom., 1994, 29, 395. [all data]
Pasa-Tolic, Klasine, et al., 1990
Pasa-Tolic, L.; Klasine, L.; McGlynn, S.P.,
The HeI PE spectrum and electronic structure of nitroethene,
Chem. Phys. Lett., 1990, 170, 113. [all data]
Shiga, Yamaoka, et al., 1972
Shiga, T.; Yamaoka, H.; Arakawa, K.; Suguira, T.,
A negative ion-molecule reaction in nitroethylene,
Bull. Chem. Soc. Jpn., 1972, 45, 2065. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.