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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -103.18 | kJ/mol | Review | Chase, 1998 | Data last reviewed in December, 1968 |
ΔfH°gas | -102.9 ± 2.5 | kJ/mol | Review | Manion, 2002 | derived from recommended ΔfHliquid° and ΔvapH°; DRB |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 295.61 | J/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 (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 1200. | 1200. to 6000. |
---|---|---|
A | 44.24706 | 101.4762 |
B | 114.6734 | 3.429756 |
C | -88.81837 | -0.657348 |
D | 25.89992 | 0.043707 |
E | -0.522808 | -9.348019 |
F | -122.4891 | -155.8000 |
G | 315.7451 | 387.1556 |
H | -103.1770 | -103.1770 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in December, 1968 | Data last reviewed in December, 1968 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -134.1 ± 2.5 | kJ/mol | Review | Manion, 2002 | adopted combustion calorimetry data of Hu and Sinke, 1969 with increased uncertainty to reflect other data; DRB |
ΔfH°liquid | -134.3 | kJ/mol | Ccr | Hu and Sinke, 1969, 2 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -473.21 | kJ/mol | Ccr | Hu and Sinke, 1969, 2 | ALS |
ΔcH°liquid | -474.0 ± 8.4 | kJ/mol | Ccb | Smith, Bjellerup, et al., 1953 | Reanalyzed by Cox and Pilcher, 1970, Original value = -473. ± 8. kJ/mol; ALS |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
114.25 | 298.15 | Grolier, Roux-Desgranges, et al., 1993 | DH |
113.2 | 298.15 | Shehatta, 1993 | DH |
114.32 | 298.15 | Barta, Kooner, et al., 1989 | DH |
114.35 | 298.15 | Barta, Kooner, et al., 1989, 2 | DH |
115.5 | 298.15 | Petrov, Peshekhodov, et al., 1989 | T = 258.15, 278.15, 298.15, 318.15 K.; DH |
113.85 | 298.15 | Grolier, Roux-Desgranges, et al., 1987 | DH |
115.5 | 298.15 | Al'per, Peshekhodov, et al., 1986 | DH |
113.73 | 298.15 | Hepler, Kooner, et al., 1985 | DH |
114.26 | 298.15 | Inglese, Castagnolo, et al., 1981 | DH |
116.2 | 293. | Rastorguev and Ganiev, 1967 | T = 293 to 333 K.; DH |
113.4 | 300. | Harrison and Moelwyn-Hughes, 1957 | T = 243 to 303 K.; DH |
114.0 | 303.2 | Harrison and Moelwyn-Hughes, 1957 | T = 245 to 303 K. Unsmoothed experimental datum.; DH |
114.18 | 298. | Staveley, Tupman, et al., 1955 | T = 284 to 329 K.; DH |
117.1 | 298. | Kurbatov, 1948 | T = -52 to 51°C. Mean Cp, four temperatures.; DH |
139.7 | 303.6 | Phillip, 1939 | DH |
113.0 | 298.1 | Richards and Wallace, 1932 | T = 293 to 323 K.; DH |
115.5 | 293.2 | Williams and Daniels, 1925 | T = 20 to 50°C.; DH |
116.7 | 303. | Willams and Daniels, 1924 | T = 295 to 315 K. Equation only.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 334.3 ± 0.2 | K | AVG | N/A | Average of 36 out of 37 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 210. ± 2. | K | AVG | N/A | Average of 14 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 209.61 | K | N/A | Stull, 1937 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 537. ± 2. | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 53.2868 | bar | N/A | Campbell and Chatterjee, 1969 | Uncertainty assigned by TRC = 0.1013 bar; TRC |
Pc | 53.2868 | bar | N/A | Campbell and Chatterjee, 1968 | Uncertainty assigned by TRC = 0.0607 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 4.11 | mol/l | N/A | Campbell and Chatterjee, 1969 | Uncertainty assigned by TRC = 0.03 mol/l; TRC |
ρc | 3.84 | mol/l | N/A | Campbell and Chatterjee, 1968 | Uncertainty assigned by TRC = 0.02 mol/l; TRC |
ρc | 4.15 | mol/l | N/A | Herz and Neukirch, 1923 | Uncertainty assigned by TRC = 0.02 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 31.4 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 31.32 ± 0.08 | kJ/mol | Review | Manion, 2002 | weighted average of several measurements plus a correction for non-ideality; DRB |
ΔvapH° | 31.1 | kJ/mol | C | Majer, Sváb, et al., 1980 | AC |
ΔvapH° | 30.5 ± 0.42 | kJ/mol | V | Mathews, 1926 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 29.4 ± 0.2 kJ/mol; ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
29.24 | 334.3 | N/A | Majer and Svoboda, 1985 | |
30.8 | 321. | N/A | Chen, Wang, et al., 1995 | Based on data from 306. to 427. K.; AC |
31.8 | 254. | A | Stephenson and Malanowski, 1987 | Based on data from 227. to 269. K.; AC |
30.4 | 348. | A | Stephenson and Malanowski, 1987 | Based on data from 333. to 416. K.; AC |
28.9 | 425. | A | Stephenson and Malanowski, 1987 | Based on data from 410. to 481. K.; AC |
30.1 | 494. | A | Stephenson and Malanowski, 1987 | Based on data from 479. to 523. K.; AC |
32.5 | 275. | EB | Boublík and Aim, 1972 | Based on data from 260. to 333. K.; AC |
35.0 | 230. | N/A | Stull, 1947 | Based on data from 215. to 334. K.; AC |
30.9 | 320. | N/A | Scatchard and Raymond, 1938 | Based on data from 308. to 333. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
215. to 334.4 | 4.20772 | 1233.129 | -40.953 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
334.4 to 527. | 4.56992 | 1486.455 | -8.612 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
8.8 | 209.6 | Acree, 1991 | AC |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law 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 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° | 63.6 ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; B,M |
ΔrH° | 81.6 ± 8.4 | kJ/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
ΔrH° | 75.73 | kJ/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
ΔrH° | 75.7 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrH° | 79.9 ± 2.9 | kJ/mol | TDEq | Dougherty, Dalton, et al., 1974 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 97.1 | J/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° | 103. | J/mol*K | HPMS | Dougherty, Dalton, et al., 1974 | gas phase; M |
ΔrS° | 61.9 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1971 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 47. ± 5. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
CCl3- + =
By formula: CCl3- + H+ = CHCl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1507.6 | kJ/mol | Acid | Paulino and Squires, 1991 | gas phase; B |
ΔrH° | 1496. ± 8.8 | kJ/mol | G+TS | Paulino and Squires, 1991 | gas phase; B |
ΔrH° | 1494. ± 26. | kJ/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° | 1464. ± 8.4 | kJ/mol | IMRB | Paulino and Squires, 1991 | gas phase; B |
ΔrG° | 1464. ± 13. | kJ/mol | IMRB | Born, Ingemann, et al., 2000 | gas phase; B |
ΔrG° | 1461. ± 25. | kJ/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° | 76. ± 15. | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 104. | J/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° | 45.2 ± 9.6 | kJ/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° | -133.1 ± 3.8 | kJ/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 8.8 ± 0.4 kJ/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° | 66.11 | kJ/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 39.7 | kJ/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
By formula: CHCl4- + 2CHCl3 = C2H2Cl7-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.50 | kJ/mol | N/A | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 30.3 | kJ/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
By formula: C2H2Cl7- + 3CHCl3 = C3H3Cl10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 49.37 | kJ/mol | N/A | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.9 | kJ/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
By formula: C4H9+ + CHCl3 = (C4H9+ • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38. | kJ/mol | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 98.7 | J/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° | -102.8 | kJ/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° | -93.30 | kJ/mol | Cm | Kirkbride, 1956 | liquid phase; Heat of chlorination; ALS |
By formula: I- + CHCl3 = (I- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.0 ± 4.2 | kJ/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
By formula: CHCl3 + Br2 = HBr + CBrCl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -5.9 ± 0.4 | kJ/mol | Eqk | Mendenhall, Golden, et al., 1973 | gas phase; ALS |
By formula: 2CHCl2F = CHCl3 + CHClF2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -14.2 ± 2.0 | kJ/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° | -321.3 ± 4.4 | kJ/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° | -301.1 ± 3.4 | kJ/mol | RSC | Calado, Dias, et al., 1979 | MS |
By formula: HBr + CBrCl3 = CHCl3 + Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 5.9 | kJ/mol | Kin | Sullivan and Davidson, 1951 | gas phase; ALS |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.25 | 4500. | L | N/A | |
0.27 | 4100. | M | N/A | |
0.23 | 3800. | M | N/A | |
0.25 | M | N/A | ||
0.26 | 3900. | M | N/A | |
0.26 | 4000. | X | N/A | |
0.24 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.49 | 7300. | M | N/A | |
0.24 | 2200. | X | N/A | |
0.23 | 5000. | X | N/A | |
0.25 | 4100. | X | Barr and Newsham, 1987 | |
0.28 | 4600. | M | Gossett, 1987 | |
0.26 | 4300. | X | N/A | |
0.23 | 4200. | X | N/A | |
0.25 | 4300. | X | N/A | |
0.24 | 4200. | M | N/A | |
0.33 | M | Nicholson, Maguire, et al., 1984 | ||
0.28 | c | Nicholson, Maguire, et al., 1984 | ||
0.32 | C | Nicholson, Maguire, et al., 1984 | ||
0.21 | C | Nicholson, Maguire, et al., 1984 | ||
0.20 | 3900. | M | N/A | Solubility in sea water. |
0.30 | 4400. | X | N/A | |
0.25 | 4100. | X | Leighton and Calo, 1981 | |
0.27 | L | N/A | ||
0.15 | 5600. | X | N/A | |
0.25 | 4600. | X | N/A | |
0.25 | V | N/A | ||
0.90 | V | N/A | Value at T = 275. K. | |
0.31 | C | N/A | ||
0.23 | V | N/A | ||
0.35 | M | Pearson and McConnell, 1975 | The same data was also published in missing citation. Value at T = 293. K. | |
0.29 | 4800. | M | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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 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° | 1507.6 | kJ/mol | Acid | Paulino and Squires, 1991 | gas phase; B |
ΔrH° | 1496. ± 8.8 | kJ/mol | G+TS | Paulino and Squires, 1991 | gas phase; B |
ΔrH° | 1494. ± 26. | kJ/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° | 1464. ± 8.4 | kJ/mol | IMRB | Paulino and Squires, 1991 | gas phase; B |
ΔrG° | 1464. ± 13. | kJ/mol | IMRB | Born, Ingemann, et al., 2000 | gas phase; B |
ΔrG° | 1461. ± 25. | kJ/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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics 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 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° | 66.11 | kJ/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 39.7 | kJ/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
By formula: CHCl4- + 2CHCl3 = C2H2Cl7-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.50 | kJ/mol | N/A | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 30.3 | kJ/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
By formula: CN- + CHCl3 = (CN- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 76. ± 15. | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 104. | J/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° | 45.2 ± 9.6 | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: C2H2Cl7- + 3CHCl3 = C3H3Cl10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 49.37 | kJ/mol | N/A | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21.9 | kJ/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
By formula: C4H9+ + CHCl3 = (C4H9+ • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38. | kJ/mol | PHPMS | Sharma, Meza de Hojer, et al., 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 98.7 | J/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° | 63.6 ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1971 | gas phase; B,M |
ΔrH° | 81.6 ± 8.4 | kJ/mol | TDAs | Hiraoka, Mizuno, et al., 2001 | gas phase; B |
ΔrH° | 75.73 | kJ/mol | Mobl | Giles and Grimsrud, 1993 | gas phase; B |
ΔrH° | 75.7 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrH° | 79.9 ± 2.9 | kJ/mol | TDEq | Dougherty, Dalton, et al., 1974 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 97.1 | J/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° | 103. | J/mol*K | HPMS | Dougherty, Dalton, et al., 1974 | gas phase; M |
ΔrS° | 61.9 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1971 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 47. ± 5. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
By formula: I- + CHCl3 = (I- • CHCl3)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.0 ± 4.2 | kJ/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Electron impact studies of some trihalomethanes: trichloromethane, dichlorofluoro-methane, chlorodifluoromethane, and trifluoromethane,
J. Phys. Chem., 1964, 68, 575. [all data]
Shapiro and Lossing, 1968
Shapiro, J.S.; Lossing, F.P.,
Free radicals by mass spectrometry. XXXVII. The ionization potential and heat of formation of dichlorocarbene,
J. Phys. Chem., 1968, 72, 1552. [all data]
Martin, Lampe, et al., 1966
Martin, R.H.; Lampe, F.W.; Taft, R.W.,
An electron-impact study of ionization and dissociation in methoxy- and halogen- substituted methanes,
J. Am. Chem. Soc., 1966, 88, 1353. [all data]
Ogawa, Miyoshi, et al., 1982
Ogawa, T.; Miyoshi, F.; Higo, M.,
Translational energy distribution and relative emission cross section of excited hydrogen atom produced in electron-chloroform collisions,
Bull. Chem. Soc. Jpn., 1982, 55, 1790. [all data]
Holmes, Lossing, et al., 1988
Holmes, J.L.; Lossing, F.P.; McFarlane, R.A.,
Stabilization energy and positional effects in halogen-substituted alkyl ions.,
Int. J. Mass Spectrom. Ion Phys., 1988, 86, 209. [all data]
Lossing, 1972
Lossing, F.P.,
Free radicals by mass spectrometry. XLIV. Ionization potentials bond dissociation energies for chloro-and fluoromethyl radicals,
Bull. Soc. Chim. Belg., 1972, 81, 125. [all data]
Harrison and Shannon, 1962
Harrison, A.G.; Shannon, T.W.,
An electron impact study of chloromethyl and dichloromethyl derivatives,
Can. J. Chem., 1962, 40, 1730. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid EA Electron affinity IE (evaluated) Recommended ionization energy Pc Critical pressure S°gas,1 bar Entropy of gas at standard conditions (1 bar) Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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