CF3 anion
- Formula: CF3-
- Molecular weight: 69.0065
- CAS Registry Number: 54128-17-5
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Reaction thermochemistry data
Go To: Top, 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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Individual Reactions
CF3- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1582. ± 5.9 | kJ/mol | D-EA | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum; B |
| ΔrH° | 1577. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale; B |
| ΔrH° | 1573. ± 19. | kJ/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1549. ± 6.3 | kJ/mol | H-TS | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum; B |
| ΔrG° | 1545. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale; B |
(CF3- • 4294967295) +
= CF3-
By formula: (CF3- • 4294967295CF2) + CF2 = CF3-
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 208. ± 10. | kJ/mol | N/A | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum; B |
| ΔrH° | 213. ± 12. | kJ/mol | N/A | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale; B |
| ΔrH° | 234. ± 11. | kJ/mol | CIDT | Paulino and Squires, 1991 | gas phase; Neutral heat is based on a fluoroform acidity that may be too weak by up to 5 kcal/mol; B |
(CF3- • 3) +
= (CF3- • 4
)
By formula: (CF3- • 3CF4) + CF4 = (CF3- • 4CF4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 14. | kJ/mol | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 110. | J/mol*K | N/A | Hiraoka, Nasu, et al., 1995 | gas phase; Entropy change calculated or estimated; M |
(CF3- • 2) +
= (CF3- • 3
)
By formula: (CF3- • 2CF4) + CF4 = (CF3- • 3CF4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 14. | kJ/mol | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 110. | J/mol*K | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
(CF3- • ) +
= (CF3- • 2
)
By formula: (CF3- • CF4) + CF4 = (CF3- • 2CF4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 14. | kJ/mol | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 100. | J/mol*K | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
CF3- + = (CF3- •
)
By formula: CF3- + CF4 = (CF3- • CF4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 15. | kJ/mol | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 92. | J/mol*K | PHPMS | Hiraoka, Nasu, et al., 1995 | gas phase; M |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry 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: John E. Bartmess
Protonation reactions
CF3- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1582. ± 5.9 | kJ/mol | D-EA | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum |
| ΔrH° | 1577. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale |
| ΔrH° | 1573. ± 19. | kJ/mol | CIDT | Graul and Squires, 1990 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1549. ± 6.3 | kJ/mol | H-TS | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum |
| ΔrG° | 1545. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale |
References
Go To: Top, Reaction thermochemistry data, 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.
Deyerl, Alconcel, et al., 2001
Deyerl, H.J.; Alconcel, L.S.; Continetti, R.E.,
Photodetachment imaging studies of the electron affinity of CF3,
J. Phys. Chem. A, 2001, 105, 3, 552-557, https://doi.org/10.1021/jp003137k
. [all data]
Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr.,
The gas phase acidity scale from methanol to phenol,
J. Am. Chem. Soc., 1979, 101, 6047. [all data]
Paulino and Squires, 1991
Paulino, J.A.; Squires, R.R.,
Carbene Thermochemistry from Collision-Induced Dissociation Threshold Energy Measurements - The Heats of Formation of X1A1 CF2 and X1A1 CCl2,
J. Am. Chem. Soc., 1991, 113, 15, 5573, https://doi.org/10.1021/ja00015a009
. [all data]
Graul and Squires, 1990
Graul, S.T.; Squires, R.R.,
Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions,
J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007
. [all data]
Hiraoka, Nasu, et al., 1995
Hiraoka, K.; Nasu, M.; Fujimaki, S.; Ignacio, E.W.; Yamabe, S.,
Weak Ion-Molecule Complexes of F-(CF4)n and CF3-(CF4)n,
Chem Phys. Let., 1995, 245, 1, 14, https://doi.org/10.1016/0009-2614(95)00980-I
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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