Fluorodichloromethane
- Formula: CHCl2F
- Molecular weight: 102.923
- IUPAC Standard InChIKey: UMNKXPULIDJLSU-UHFFFAOYSA-N
- CAS Registry Number: 75-43-4
- 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: Methane, dichlorofluoro-; Algofrene Type 5; Arcton 7; Dichlorofluoromethane; Dichloromonofluoromethane; F 21; Freon F 21; Freon 21; FC 21; Genetron 21; Monofluorodichloromethane; CHFCl2; R 21; Dwuchlorofluorometan; UN 1029; CHCl2F; Refrigerant 21; Halon 112; Fluorocarbon-21; R 21 (refrigerant)
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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.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -283.26 | kJ/mol | Review | Chase, 1998 | Data last reviewed in June, 1970 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 293.25 | J/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1970 |
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 1100. | 1100. to 6000. |
---|---|---|
A | 29.01600 | 100.2976 |
B | 149.8437 | 4.162565 |
C | -121.8335 | -0.816980 |
D | 37.34889 | 0.055361 |
E | -0.255977 | -9.890600 |
F | -298.4267 | -337.5028 |
G | 287.3366 | 380.1373 |
H | -283.2572 | -283.2572 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in June, 1970 | Data last reviewed in June, 1970 |
Condensed phase 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 by: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
112.6 | 298.15 | Benning, McHarness, et al., 1940 | T = 261 to 338 K. Data calculated from equation. |
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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 282.0 | K | N/A | PCR Inc., 1990 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 451.65 | K | N/A | Benning and McHarness, 1940 | Uncertainty assigned by TRC = 0.4 K; visual observation of the meniscus; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 5.07 | mol/l | N/A | Benning and McHarness, 1940 | Uncertainty assigned by TRC = 0.02 mol/l; by extrapolation of rectilinear diameter to critical temp.; TRC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
26.1 | 267. | A | Stephenson and Malanowski, 1987 | Based on data from 225. to 282. K.; AC |
25.3 | 294. | A | Stephenson and Malanowski, 1987 | Based on data from 279. to 344. K.; AC |
24.2 | 356. | A | Stephenson and Malanowski, 1987 | Based on data from 341. to 399. K.; AC |
24.1 | 412. | A | Stephenson and Malanowski, 1987 | Based on data from 397. to 450. K.; AC |
26.2 | 267. | N/A | Stull, 1947 | Based on data from 181. to 282. K.; AC |
36.7 | 259. | N/A | Benning and McHarness, 1940, 2 | Based on data from 244. to 317. 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 |
---|---|---|---|---|---|
181.8 to 282.1 | 4.10065 | 996.267 | -38.978 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
282.1 to 450.7 | 4.29721 | 1105.42 | -24.479 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
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
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
CCl2F- + =
By formula: CCl2F- + H+ = CHCl2F
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1503.6 | kJ/mol | Acid | Poutsma, Paulino, et al., 1997 | gas phase; B |
ΔrH° | 1507. ± 8.8 | kJ/mol | G+TS | Poutsma, Paulino, et al., 1997 | gas phase; B |
ΔrH° | <1506. ± 20. | kJ/mol | D-EA | Illenberger, Baumgartel, et al., 1979 | gas phase; From CF2Cl2; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1471.2 ± 2.5 | kJ/mol | H-TS | Poutsma, Paulino, et al., 1997 | gas phase; B |
ΔrG° | 1475. ± 8.4 | kJ/mol | IMRB | Poutsma, Paulino, et al., 1997 | gas phase; B |
By formula: CN- + CHCl2F = (CN- • CHCl2F)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74. ± 15. | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 103. | 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° | 43.5 ± 9.6 | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: Cl- + CHCl2F = (Cl- • CHCl2F)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 73.6 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 96.7 | J/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 44.8 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
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 |
By formula: 2CHClF2 = CHCl2F + CHF3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -14.2 ± 2.0 | kJ/mol | Eqk | Hess and Kemnitz, 1992 | gas phase; ALS |
Henry's Law 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: 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 |
---|---|---|---|---|
0.19 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. |
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 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
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.75 ± 0.02 | PI | Wang and Leroi, 1983 | LBLHLM |
11.5 | PE | Novak, Cvitas, et al., 1981 | LLK |
12.39 ± 0.20 | EI | Hobrock and Kiser, 1964 | RDSH |
11.92 | PE | Novak, Cvitas, et al., 1981 | Vertical value; LLK |
12.0 | PE | Doucet, Sauvageau, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CCl+ | 18.3 ± 0.2 | ? | EI | Hobrock and Kiser, 1964 | RDSH |
CF+ | 16.9 ± 0.2 | ? | EI | Hobrock and Kiser, 1964 | RDSH |
CHCl+ | 19.0 ± 0.2 | ? | EI | Hobrock and Kiser, 1964 | RDSH |
CHFCl+ | 12.69 ± 0.15 | Cl | EI | Hobrock and Kiser, 1964 | RDSH |
Cl+ | 23.0 ± 0.3 | ? | EI | Hobrock and Kiser, 1964 | RDSH |
De-protonation reactions
CCl2F- + =
By formula: CCl2F- + H+ = CHCl2F
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1503.6 | kJ/mol | Acid | Poutsma, Paulino, et al., 1997 | gas phase; B |
ΔrH° | 1507. ± 8.8 | kJ/mol | G+TS | Poutsma, Paulino, et al., 1997 | gas phase; B |
ΔrH° | <1506. ± 20. | kJ/mol | D-EA | Illenberger, Baumgartel, et al., 1979 | gas phase; From CF2Cl2; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1471.2 ± 2.5 | kJ/mol | H-TS | Poutsma, Paulino, et al., 1997 | gas phase; B |
ΔrG° | 1475. ± 8.4 | kJ/mol | IMRB | Poutsma, Paulino, et al., 1997 | gas phase; 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: CN- + CHCl2F = (CN- • CHCl2F)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74. ± 15. | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 103. | 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° | 43.5 ± 9.6 | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
By formula: Cl- + CHCl2F = (Cl- • CHCl2F)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 73.6 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 96.7 | J/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 44.8 ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | 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 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
Gas Phase Spectrum
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Additional Data
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Download spectrum in JCAMP-DX format.
Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
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. |
---|---|
NIST MS number | 19989 |
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.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Benning, McHarness, et al., 1940
Benning, A.F.; McHarness, R.C.; Markwood, W.H., Jr.; Smith, W.J.,
Thermodynamic properties of fluorochloromethanes and -ethanes. Heat capacity of the liquid and vapor of three fluorochloromethanes and trifluorotrichloroethane,
Ind. and Eng. Chem., 1940, 32, 976-980. [all data]
PCR Inc., 1990
PCR Inc.,
Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]
Benning and McHarness, 1940
Benning, A.F.; McHarness, R.C.,
Thermodynamic Properties of Fluorochloromethanes and -Ethanes densities and critical constants of three fluorochloromethanes and trifluorotrichloroethane,
Ind. Eng. Chem., 1940, 32, 814. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Benning and McHarness, 1940, 2
Benning, A.F.; McHarness, R.C.,
Thermodynamic Properties of Fluorochloromethanes and -Ethanes Vapor Pressure of Three Fluorochloromethanes and Trifluorotichloroethane,
Ind. Eng. Chem., 1940, 32, 4, 497-499, https://doi.org/10.1021/ie50364a011
. [all data]
Poutsma, Paulino, et al., 1997
Poutsma, J.C.; Paulino, J.A.; Squires, R.R.,
Absolute Heats of Formation of CHCl, CHF, and CClF. A Gas-Phase Experimental and G2 Theoretical Study.,
J. Phys. Chem. A, 1997, 101, 29, 5327, https://doi.org/10.1021/jp970778f
. [all data]
Illenberger, Baumgartel, et al., 1979
Illenberger, T.; Baumgartel, H.; Scheunemann, H.,
Negative Ion Formation in CF2Cl2, CF3Cl, and CFCl3 Following Low Energy (0-10eV) Impact with Near Monoenergetic Electrons,
Chem. Phys., 1979, 37, 1, 21, https://doi.org/10.1016/0301-0104(79)80003-8
. [all data]
Larson and McMahon, 1987
Larson, J.W.; McMahon, T.B.,
Hydrogen bonding in gas phase anions. The energetics of interaction between cyanide ion and bronsted acids,
J. Am. Chem. Soc., 1987, 109, 6230. [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]
Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B.,
Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria,
J. Am. Chem. Soc., 1984, 106, 517. [all data]
Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B.,
Gas phase negative ion chemistry of alkylchloroformates,
Can. J. Chem., 1984, 62, 675. [all data]
Hess and Kemnitz, 1992
Hess, A.; Kemnitz, E.,
Heterogeneously catalyzed dismutation and conmutation reactions of CHCl3-nFnchlorofluorocarbons. A kinetic study,
Appl. Catal. A:, 1992, 82, 247-257. [all data]
Wang and Leroi, 1983
Wang, F.C.-Y.; Leroi, G.E.,
Photoionization and fragmentation of halogenated methanes,
Ann. Isr. Phys. Soc., 1983, 6, 210. [all data]
Novak, Cvitas, et al., 1981
Novak, I.; Cvitas, T.; Klasinc, L.; Gusten, H.,
Photoelectron spectra of some halogenomethanes,
J. Chem. Soc. Faraday Trans. 2, 1981, 77, 2049. [all data]
Hobrock and Kiser, 1964
Hobrock, D.L.; Kiser, R.W.,
Electron impact studies of some trihalomethanes: trichloromethane, dichlorofluoro-methane, chlorodifluoromethane, and trifluoromethane,
J. Phys. Chem., 1964, 68, 575. [all data]
Doucet, Sauvageau, et al., 1973
Doucet, J.; Sauvageau, P.; Sandorfy, C.,
Vacuum ultraviolet and photoelectron spectra of fluoro-chloro derivatives of methane,
J. Chem. Phys., 1973, 58, 3708. [all data]
Notes
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), References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid S°gas,1 bar Entropy of gas at standard conditions (1 bar) Tboil Boiling point Tc Critical temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K 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 ΔvapH Enthalpy of vaporization ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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