Carbonic difluoride
- Formula: CF2O
- Molecular weight: 66.0069
- IUPAC Standard InChI: InChI=1S/CF2O/c2-1(3)4
- IUPAC Standard InChIKey: IYRWEQXVUNLMAY-UHFFFAOYSA-N
- CAS Registry Number: 353-50-4
- 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. - Other names: Carbonyl fluoride; Carbon difluoride oxide; Carbon fluoride oxide (COF2); Carbon oxyfluoride; Carbonyl difluoride; Difluoroformaldehyde; Fluoroformyl fluoride; Fluorophosgene; COF2; Fluophosgene; Difluorooxomethane; Difluorophosgene; Carbon fluoride oxide; Rcra waste number U033; UN 2417; Carbon oxyfluoride (COF2)
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Phase change data
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 190. | K | N/A | PCR Inc., 1990 | BS |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 4.78 | 174. | A | Stephenson and Malanowski, 1987 | Based on data from 159. to 189. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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| Temperature (K) | A | B | C | Reference | Comment |
|---|---|---|---|---|---|
| 163.60 to 189.17 | 3.990 | 572.866 | -45.011 | Pace and Reno, 1968 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 5.54 | 145. | Stephenson and Malanowski, 1987 | Based on data from 130. to 159. K. See also Pace, 1968.; AC |
Enthalpy of fusion
| ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 1.6 | 161.9 | Pace, 1968 | AC |
Gas phase ion energetics data
Go To: Top, Phase change data, Mass spectrum (electron ionization), 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
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to CF2O+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 13.04 ± 0.03 | eV | N/A | N/A | L |
| Quantity | Value | Units | Method | Reference | Comment |
| Proton affinity (review) | 159.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 152.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔfH°(+) ion | 155. | kcal/mol | N/A | N/A | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔfH(+) ion,0K | 156. | kcal/mol | N/A | N/A |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 13.035 ± 0.030 | PI | Buckley, Johnson, et al., 1995 | LL |
| 13.04 | PE | Thomas and Thompson, 1972 | LLK |
| 13.02 | PE | Brundle, Robin, et al., 1972 | LLK |
| 13.2 ± 0.1 | EI | Workman and Duncan, 1970 | RDSH |
| 14.6 ± 0.1 | EI | Thynne and MacNeil, 1970 | RDSH |
| 13.6 | PE | Johnson, Powis, et al., 1979 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C+ | 36. ± 1. | 2F+O? | EI | Thynne and MacNeil, 1970 | RDSH |
| CF+ | 27.0 ± 0.3 | ? | EI | Thynne and MacNeil, 1970 | RDSH |
| CFO+ | 14.736 ± 0.012 | F | PI | Buckley, Johnson, et al., 1995 | LL |
| CFO+ | 14.9 ± 0.2 | F | PI | Johnson, Powis, et al., 1979 | LLK |
| COF+ | 16.0 ± 0.1 | F | EI | Thynne and MacNeil, 1970 | RDSH |
| CF2+ | 25.6 ± 0.3 | O | EI | Thynne and MacNeil, 1970 | RDSH |
| F+ | 38. ± 1. | ? | EI | Thynne and MacNeil, 1970 | RDSH |
| O+ | 35. ± 1. | ? | EI | Thynne and MacNeil, 1970 | RDSH |
De-protonation reactions
CF3O- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 329.8 ± 2.0 | kcal/mol | G+TS | Huey, Dunlea, et al., 1996 | gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996; B |
| ΔrH° | 347.5 ± 1.9 | kcal/mol | G+TS | Taft, Koppel, et al., 1990 | gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-.; B |
| ΔrH° | <341.9 ± 1.8 | kcal/mol | D-EA | Huey, Dunlea, et al., 1996 | gas phase; EA > NO3; B |
| ΔrH° | 335.83 | kcal/mol | Acid | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 323.0 ± 1.6 | kcal/mol | IMRB | Huey, Dunlea, et al., 1996 | gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996; B |
| ΔrG° | 340.7 ± 1.5 | kcal/mol | IMRB | Taft, Koppel, et al., 1990 | gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-.; B |
| ΔrG° | 329.0 ± 1.2 | kcal/mol | H-TS | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Gas phase ion energetics data, References, Notes
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