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 ion energetics data
Go To: Top, Gas Chromatography, 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° | 359.37 | kcal/mol | Acid | Poutsma, Paulino, et al., 1997 | gas phase; B |
ΔrH° | 360.2 ± 2.1 | kcal/mol | G+TS | Poutsma, Paulino, et al., 1997 | gas phase; B |
ΔrH° | <359.9 ± 4.7 | kcal/mol | D-EA | Illenberger, Baumgartel, et al., 1979 | gas phase; From CF2Cl2; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 351.62 ± 0.60 | kcal/mol | H-TS | Poutsma, Paulino, et al., 1997 | gas phase; B |
ΔrG° | 352.5 ± 2.0 | kcal/mol | IMRB | Poutsma, Paulino, et al., 1997 | gas phase; B |
Gas Chromatography
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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 462. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | BP-1 | 491. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
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]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Health Safety Executive, 2000
Health Safety Executive,
MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography
in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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