Silane, trifluoromethyl-
- Formula: CH3F3Si
- Molecular weight: 100.1152
- IUPAC Standard InChIKey: BHOCBLDBJFCBQS-UHFFFAOYSA-N
- CAS Registry Number: 373-74-0
- 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. - Other names: Methyltrifluorosilane; Silicon carbide fluoride hydride (sicf3H3); Trifluoromethylsilane; CH3SiF3; SiCH3F3
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Gas phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -294.625 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1960 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 75.081 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1960 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 1500. |
---|---|
A | 14.08390 |
B | 39.32481 |
C | -23.28850 |
D | 5.302620 |
E | -0.192952 |
F | -301.0301 |
G | 80.30251 |
H | -294.6250 |
Reference | Chase, 1998 |
Comment | Data last reviewed in December, 1960 |
Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Robert L. Brown and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 243. | K | N/A | PCR Inc., 1990 |
Reaction thermochemistry data
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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
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
By formula: F- + CH3F3Si = (F- • CH3F3Si)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.5 ± 5.0 | kcal/mol | IMRB | Murphy and Beauchamp, 1977 | gas phase; B |
ΔrH° | 50.5 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | 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,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 43.0 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | 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,M |
CH2F3Si- + =
By formula: CH2F3Si- + H+ = CH3F3Si
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 368.5 ± 3.9 | kcal/mol | G+TS | Allison and McMahon, 1990 | gas phase; Between acetone and acetaldehyde. In conflict with Campanaro, Marvin, et al., 1988; B |
ΔrH° | 371.7 ± 4.6 | kcal/mol | G+TS | Campanaro, Marvin, et al., 1988 | gas phase; Between HF and acetone; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 360.5 ± 3.8 | kcal/mol | IMRB | Allison and McMahon, 1990 | gas phase; Between acetone and acetaldehyde. In conflict with Campanaro, Marvin, et al., 1988; B |
ΔrG° | 363.7 ± 4.5 | kcal/mol | IMRB | Campanaro, Marvin, et al., 1988 | gas phase; Between HF and acetone; B |
By formula: CN- + CH3F3Si = (CN- • CH3F3Si)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22.6 ± 1.0 | kcal/mol | IMRE | Larson, Szulejko, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30. | cal/mol*K | N/A | Larson, Szulejko, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 13.70 ± 0.50 | kcal/mol | IMRE | Larson, Szulejko, et al., 1988 | gas phase; B,M |
By formula: Cl- + CH3F3Si = (Cl- • CH3F3Si)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.1 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(t-C4H9OH), Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.5 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering 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
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
12.48 ± 0.04 | PI | Murphy and Beauchamp, 1977, 2 | LLK |
13.2 | PE | Roberge, Sandorfy, et al., 1978 | Vertical value; LLK |
13.24 ± 0.02 | PE | Cradock, Ebsworth, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
F3Si+ | 13.33 ± 0.05 | CH3 | PI | Murphy and Beauchamp, 1977, 2 | LLK |
De-protonation reactions
CH2F3Si- + =
By formula: CH2F3Si- + H+ = CH3F3Si
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 368.5 ± 3.9 | kcal/mol | G+TS | Allison and McMahon, 1990 | gas phase; Between acetone and acetaldehyde. In conflict with Campanaro, Marvin, et al., 1988; B |
ΔrH° | 371.7 ± 4.6 | kcal/mol | G+TS | Campanaro, Marvin, et al., 1988 | gas phase; Between HF and acetone; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 360.5 ± 3.8 | kcal/mol | IMRB | Allison and McMahon, 1990 | gas phase; Between acetone and acetaldehyde. In conflict with Campanaro, Marvin, et al., 1988; B |
ΔrG° | 363.7 ± 4.5 | kcal/mol | IMRB | Campanaro, Marvin, et al., 1988 | gas phase; Between HF and acetone; B |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: CN- + CH3F3Si = (CN- • CH3F3Si)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22.6 ± 1.0 | kcal/mol | IMRE | Larson, Szulejko, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30. | cal/mol*K | N/A | Larson, Szulejko, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 13.70 ± 0.50 | kcal/mol | IMRE | Larson, Szulejko, et al., 1988 | gas phase; B,M |
By formula: Cl- + CH3F3Si = (Cl- • CH3F3Si)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.1 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(t-C4H9OH), Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.5 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | gas phase; B,M |
By formula: F- + CH3F3Si = (F- • CH3F3Si)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.5 ± 5.0 | kcal/mol | IMRB | Murphy and Beauchamp, 1977 | gas phase; B |
ΔrH° | 50.5 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | 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,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | Larson and McMahon, 1985 | gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 43.0 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1985 | 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,M |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
PCR Inc., 1990
PCR Inc.,
Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]
Murphy and Beauchamp, 1977
Murphy, M.K.; Beauchamp, J.L.,
Methyl and Fluorine Substituent Effects on the Gas Phase Lewis Acidities of Silanes by ICR Spectroscopy,
J. Am. Chem. Soc., 1977, 99, 15, 4992, https://doi.org/10.1021/ja00457a017
. [all data]
Larson and McMahon, 1985
Larson, J.W.; McMahon, T.B.,
Fluoride and chloride affinities of the main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ICR halide exchange equilibria,
J. Am. Chem. Soc., 1985, 107, 766. [all data]
Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R.,
Bond dissociation energies of F2(-) and HF2(-). A gas-phase experimental and G2 theoretical study,
J. Phys. Chem., 1995, 99, 7, 2002, https://doi.org/10.1021/j100007a034
. [all data]
Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P.,
Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions,
J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014
. [all data]
Allison and McMahon, 1990
Allison, C.E.; McMahon, T.B.,
How Strong is the Si=C Bond in Fluoro- and Methyl Substituted Silaethylenes? An Experimental Determination of Pi Bond Strengths,
J. Am. Chem. Soc., 1990, 112, 5, 1672, https://doi.org/10.1021/ja00161a002
. [all data]
Campanaro, Marvin, et al., 1988
Campanaro, A.; Marvin, C.H.; Morehouse, S.P.; McMahon, T.B.,
A Gas-phase Anionic Analog of the Wittig Reaction. An Ion Cyclotron Resonance Study of the Gas Phase Ion Chemistry of Silyl Carbanions.,
Org. Mass Spectrom., 1988, 23, 9, 663, https://doi.org/10.1002/oms.1210230907
. [all data]
Larson, Szulejko, et al., 1988
Larson, J.W.; Szulejko, J.E.; McMahon, T.B.,
Gas Phase Lewis Acid-Base Interactions. An Experimental Determination of Cyanide Binding Energies From Ion Cyclotron Resonance and High-Pressure Mass Spectrometric Equilibrium Measurements.,
J. Am. Chem. Soc., 1988, 110, 23, 7604, https://doi.org/10.1021/ja00231a004
. [all data]
Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P.,
Hydration of CN-, NO2-, NO3-, and HO- in the gas phase,
Can. J. Chem., 1971, 49, 3308. [all data]
Murphy and Beauchamp, 1977, 2
Murphy, M.K.; Beauchamp, J.L.,
Photoionization mass spectrometry of the fluoromethylsilanes (CH3)n F4-nSi (n = 1-4),
J. Am. Chem. Soc., 1977, 99, 2085. [all data]
Roberge, Sandorfy, et al., 1978
Roberge, R.; Sandorfy, C.; Matthews, J.I.; Strausz, O.P.,
The far ultraviolet HeI photoelectron spectra of alkyl and fluorine substituted silane derivatives,
J. Chem. Phys., 1978, 69, 5105. [all data]
Cradock, Ebsworth, et al., 1973
Cradock, S.; Ebsworth, E.A.V.; Whiteford, R.A.,
Photoelectron spectra of some simple fluorosilanes,
J. Chem. Soc. Dalton Trans., 1973, 22, 2401. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References
- Symbols used in this document:
AE Appearance energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) Tboil Boiling point ΔfH°gas Enthalpy of formation of gas at standard conditions 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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