Trichloromethane
- Formula: CHCl3
- Molecular weight: 119.378
- IUPAC Standard InChIKey: HEDRZPFGACZZDS-UHFFFAOYSA-N
- CAS Registry Number: 67-66-3
- 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. - Isotopologues:
- Other names: Chloroform; Freon 20; Methane, trichloro-; R 20; Trichloroform; CHCl3; Formyl trichloride; Methane trichloride; Methenyl trichloride; Methyl trichloride; Chloroforme; Cloroformio; NCI-C02686; R 20 (refrigerant); Trichloormethaan; Trichlormethan; Triclorometano; Rcra waste number U044; UN 1888; NSC 77361; F 20
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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:
DRB - Donald R. Burgess, Jr.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -24.661 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1968 |
ΔfH°gas | -24.59 ± 0.60 | kcal/mol | Review | Manion, 2002 | derived from recommended ΔfHliquid° and ΔvapH°; DRB |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 70.652 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1968 |
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 1200. | 1200. to 6000. |
---|---|---|
A | 10.57530 | 24.25339 |
B | 27.40760 | 0.819731 |
C | -21.22810 | -0.157110 |
D | 6.190230 | 0.010446 |
E | -0.124954 | -2.234230 |
F | -29.27560 | -37.23709 |
G | 75.46489 | 92.53241 |
H | -24.65990 | -24.65990 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in December, 1968 | Data last reviewed in December, 1968 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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
MS - José A. Martinho Simões
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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: Cl- + CHCl3 = (Cl- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.2 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; B,M |
ΔrH° | 19.5 ± 2.0 | kcal/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
ΔrH° | 18.10 | kcal/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
ΔrH° | 18.1 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrH° | 19.10 ± 0.70 | kcal/mol | TDEq | Dougherty, Dalton, et al., 1974 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.2 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; From thermochemical cycle(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
ΔrS° | 24.5 | cal/mol*K | HPMS | Dougherty, Dalton, et al., 1974 | gas phase; M |
ΔrS° | 14.8 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1971 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11. ± 1. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
CCl3- + =
By formula: CCl3- + H+ = CHCl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 360.33 | kcal/mol | Acid | Paulino and Squires, 1991 | gas phase; B |
ΔrH° | 357.6 ± 2.1 | kcal/mol | G+TS | Paulino and Squires, 1991 | gas phase; B |
ΔrH° | 357.0 ± 6.1 | kcal/mol | G+TS | Bohme, Lee-Ruff, et al., 1972 | gas phase; > acetone, <= C5H6; value altered from reference due to change in acidity scale; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 349.9 ± 2.0 | kcal/mol | IMRB | Paulino and Squires, 1991 | gas phase; B |
ΔrG° | 349.9 ± 3.0 | kcal/mol | IMRB | Born, Ingemann, et al., 2000 | gas phase; B |
ΔrG° | 349.3 ± 6.0 | kcal/mol | IMRB | Bohme, Lee-Ruff, et al., 1972 | gas phase; > acetone, <= C5H6; value altered from reference due to change in acidity scale; B |
By formula: CN- + CHCl3 = (CN- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.2 ± 3.5 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.8 | cal/mol*K | N/A | Larson and McMahon, 1987 | 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° | 10.8 ± 2.3 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
C8H6MoO3 (solution) + (solution) =
(solution) +
(solution)
By formula: C8H6MoO3 (solution) + CCl4 (solution) = C8H5ClMoO3 (solution) + CHCl3 (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -31.81 ± 0.91 | kcal/mol | RSC | Nolan, López de la Vega, et al., 1986 | solvent: Tetrahydrofuran; The enthalpy of solution of Mo(Cp)(CO)3(H)(cr) was measured as 2.1 ± 0.1 kcal/mol Nolan, López de la Vega, et al., 1986, 2. Reaction temperature: 323 K; MS |
By formula: Br- + CHCl3 = (Br- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.80 | kcal/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.50 | kcal/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
By formula: CHCl4- + 2CHCl3 = C2H2Cl7-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.70 | kcal/mol | N/A | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.25 | kcal/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
By formula: C2H2Cl7- + 3CHCl3 = C3H3Cl10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.80 | kcal/mol | N/A | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.24 | kcal/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
By formula: C4H9+ + CHCl3 = (C4H9+ • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.1 | kcal/mol | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.6 | cal/mol*K | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
By formula: HNaO + C2HCl3O = CHNaO2 + CHCl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -24.58 | kcal/mol | Cm | Pritchard and Skinner, 1950 | liquid phase; Heat of hydrolysis; ALS |
By formula: CHCl3 + Cl2 = CCl4 + HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -22.30 | kcal/mol | Cm | Kirkbride, 1956 | liquid phase; Heat of chlorination; ALS |
By formula: I- + CHCl3 = (I- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.1 ± 1.0 | kcal/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
By formula: CHCl3 + Br2 = HBr + CBrCl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -1.4 ± 0.1 | kcal/mol | Eqk | Mendenhall, Golden, et al., 1973 | gas phase; ALS |
By formula: 2CHCl2F = CHCl3 + CHClF2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -3.39 ± 0.48 | kcal/mol | Eqk | Hess and Kemnitz, 1992 | gas phase; Gas Phase; ALS |
C10H12Mo (cr) + 2 (l) = C10H10Cl2Mo (cr) + 2
(l)
By formula: C10H12Mo (cr) + 2CCl4 (l) = C10H10Cl2Mo (cr) + 2CHCl3 (l)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -76.8 ± 1.1 | kcal/mol | RSC | Calado, Dias, et al., 1979 | MS |
C10H12W (cr) + 2 (l) = C10H10Cl2W (cr) + 2
(l)
By formula: C10H12W (cr) + 2CCl4 (l) = C10H10Cl2W (cr) + 2CHCl3 (l)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -71.96 ± 0.81 | kcal/mol | RSC | Calado, Dias, et al., 1979 | MS |
By formula: HBr + CBrCl3 = CHCl3 + Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1.4 | kcal/mol | Kin | Sullivan and Davidson, 1951 | gas phase; ALS |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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:
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LL - Sharon G. Lias and Joel F. Liebman
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 11.37 ± 0.02 | eV | N/A | N/A | L |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.62 ± 0.16 | IMRB | Staneke, Groothuis, et al., 1995 | EA > EA(CH2S-.), and Cl-A(CHCl2.) < Cl-A(CHCl3). May be ion-molecule complex.; B |
1.756 ± 0.052 | SI | Gaines, Kay, et al., 1966 | The Magnetron method, lacking mass analysis, is not considered reliable.; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.41 ± 0.02 | PI | Wang and Leroi, 1983 | LBLHLM |
11.3 | PE | Von Niessen, Asbrink, et al., 1982 | LBLHLM |
11.48 | PE | Kimura, Katsumata, et al., 1981 | LLK |
11.37 ± 0.02 | PI | Werner, Tsai, et al., 1974 | LLK |
11.40 | PE | Dewar and Worley, 1969 | RDSH |
11.50 | CI | Cermak, 1968 | RDSH |
11.42 ± 0.03 | PI | Watanabe, 1957 | RDSH |
11.5 | PE | Von Niessen, Asbrink, et al., 1982 | Vertical value; LBLHLM |
11.48 | PE | Dixon, Murrell, et al., 1971 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C+ | 24.62 | ? | EI | Reed and Snedden, 1956 | RDSH |
CCl+ | 16.3 ± 0.2 | ? | EI | Hobrock and Kiser, 1964 | RDSH |
CCl2+ | 12.2 | ? | EI | Shapiro and Lossing, 1968 | RDSH |
CCl3+ | 11.70 ± 0.09 | H | EI | Martin, Lampe, et al., 1966 | RDSH |
CH+ | 16.8 ± 1.0 | Cl2+Cl | EI | Ogawa, Miyoshi, et al., 1982 | LBLHLM |
CH+ | 23.9 ± 0.3 | ? | EI | Hobrock and Kiser, 1964 | RDSH |
CHCl+ | 17.5 ± 0.2 | ? | EI | Hobrock and Kiser, 1964 | RDSH |
CHCl2+ | 11.52 | Cl | EI | Holmes, Lossing, et al., 1988 | LL |
CHCl2+ | 11.49 ± 0.02 | Cl | PI | Werner, Tsai, et al., 1974 | LLK |
CHCl2+ | 11.52 | Cl | EI | Lossing, 1972 | LLK |
CHCl2+ | 11.64 ± 0.20 | Cl | EI | Hobrock and Kiser, 1964 | RDSH |
CHCl2+ | 11.7 ± 0.1 | Cl | EI | Harrison and Shannon, 1962 | RDSH |
CHCl2+ | 12.43 ± 0.02 | Cl | EI | Reed and Snedden, 1956 | RDSH |
Cl+ | 22.0 ± 0.3 | ? | EI | Hobrock and Kiser, 1964 | RDSH |
H+ | 20.5 ± 1.7 | 4H+CCl3 | EI | Ogawa, Miyoshi, et al., 1982 | LBLHLM |
De-protonation reactions
CCl3- + =
By formula: CCl3- + H+ = CHCl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 360.33 | kcal/mol | Acid | Paulino and Squires, 1991 | gas phase; B |
ΔrH° | 357.6 ± 2.1 | kcal/mol | G+TS | Paulino and Squires, 1991 | gas phase; B |
ΔrH° | 357.0 ± 6.1 | kcal/mol | G+TS | Bohme, Lee-Ruff, et al., 1972 | gas phase; > acetone, <= C5H6; value altered from reference due to change in acidity scale; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 349.9 ± 2.0 | kcal/mol | IMRB | Paulino and Squires, 1991 | gas phase; B |
ΔrG° | 349.9 ± 3.0 | kcal/mol | IMRB | Born, Ingemann, et al., 2000 | gas phase; B |
ΔrG° | 349.3 ± 6.0 | kcal/mol | IMRB | Bohme, Lee-Ruff, et al., 1972 | gas phase; > acetone, <= C5H6; value altered from reference due to change in acidity scale; B |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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: Br- + CHCl3 = (Br- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.80 | kcal/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.50 | kcal/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
By formula: CHCl4- + 2CHCl3 = C2H2Cl7-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.70 | kcal/mol | N/A | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.25 | kcal/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
By formula: CN- + CHCl3 = (CN- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.2 ± 3.5 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.8 | cal/mol*K | N/A | Larson and McMahon, 1987 | 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° | 10.8 ± 2.3 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: C2H2Cl7- + 3CHCl3 = C3H3Cl10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.80 | kcal/mol | N/A | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.24 | kcal/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
By formula: C4H9+ + CHCl3 = (C4H9+ • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.1 | kcal/mol | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.6 | cal/mol*K | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
By formula: Cl- + CHCl3 = (Cl- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.2 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; B,M |
ΔrH° | 19.5 ± 2.0 | kcal/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
ΔrH° | 18.10 | kcal/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
ΔrH° | 18.1 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrH° | 19.10 ± 0.70 | kcal/mol | TDEq | Dougherty, Dalton, et al., 1974 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.2 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; From thermochemical cycle(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
ΔrS° | 24.5 | cal/mol*K | HPMS | Dougherty, Dalton, et al., 1974 | gas phase; M |
ΔrS° | 14.8 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1971 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11. ± 1. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
By formula: I- + CHCl3 = (I- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.1 ± 1.0 | kcal/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (50 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- LIQUID (NEAT); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Vibrational and/or electronic energy levels, 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
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1998. |
NIST MS number | 291570 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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 by: Takehiko Shimanouchi
Symmetry: C3ν Symmetry Number σ = 3
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a1 | 1 | CH str | 3034 | B | 3034.1 M | gas | 3030 W | gas | ||
a1 | 2 | CCl3 s-str | 680 | B | 680 S | gas | 672 S | gas | ||
a1 | 3 | CCl3 s-deform | 363 | C | 366 | liq. | 363 M | gas | ||
e | 4 | CH bend | 1220 | B | 1219.7 VS | gas | 1217 W | gas | ||
e | 5 | CCl3 d-str | 774 | B | 774.0 VS | gas | 760 W | gas | ||
e | 6 | CCl3 d-deform | 261 | B | 260 | liq. | 261 W | gas | ||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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]
Manion, 2002
Manion, J.A.,
Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons,
J. Phys. Chem. Ref. Data, 2002, 31, 1, 123-172, https://doi.org/10.1063/1.1420703
. [all data]
Yamdagni and Kebarle, 1971
Yamdagni, R.; Kebarle, P.,
Hydrogen bonding energies to negative ions from gas phase measurements of ionic equilibria,
J. Am. Chem. Soc., 1971, 93, 7139. [all data]
Hiraoka, Mizuno, et al., 2001
Hiraoka, K.; Mizuno, T.; Iino, T.; Eguchi, D.; Yamabe, S.,
Characteristic changes of bond energies for gas-phase cluster ions of halide ions with methane and chloromethanes,
J. Phys. Chem. A, 2001, 105, 20, 4887-4893, https://doi.org/10.1021/jp010143n
. [all data]
Giles and Grimsrud, 1993
Giles, K.; Grimsrud, E.P.,
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Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) 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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