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Difluorochloromethane

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Gas 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-481.58kJ/molReviewChase, 1998Data last reviewed in June, 1970
Deltafgas-483. ± 3.kJ/molKinEdwards and Small, 1965Corrected for CODATA value of «DELTA»fH; ALS
Quantity Value Units Method Reference Comment
gas,1 bar280.96J/mol*KReviewChase, 1998Data 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. - 1200.1200. - 6000.
A 25.33466101.0829
B 150.96003.643604
C -116.1432-0.699594
D 33.383340.046574
E -0.339043-11.47475
F -496.0216-539.3469
G 269.5693364.7544
H -481.5784-481.5784
ReferenceChase, 1998Chase, 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

Quantity Value Units Method Reference Comment
liquid179.91J/mol*KN/ANeilson and White, 1957 

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
93.01232.50Neilson and White, 1957T = 16 to 230 K.
114.10298.15Benning, McHarness, et al., 1940T = 256 to 328 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
DH - Eugene S. Domalski and Elizabeth D. Hearing
AC - William E. Acree, Jr., James S. Chickos
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil313.3KN/ASeliverstov, 1970Uncertainty assigned by TRC = 0.6 K; TRC
Tboil232.37KN/AAnonymous, 1968TRC
Quantity Value Units Method Reference Comment
Tfus114.KN/AWang, Adcock, et al., 1991Uncertainty assigned by TRC = 2. K; TRC
Tfus113.15KN/AAnonymous, 1968TRC
Quantity Value Units Method Reference Comment
Ttriple115.760KN/ABlanke and Weiss, 1991Uncertainty assigned by TRC = 0.01 K; on ITS-90; TRC
Ttriple115.73KN/ANeilson and White, 1957, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc369.3 ± 0.3KAVGN/AAverage of 12 out of 13 values; Individual data points
Quantity Value Units Method Reference Comment
Pc49.8 ± 0.6barAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.147l/molN/AWang, Adcock, et al., 1991Uncertainty assigned by TRC = 0.005 l/mol; TRC
Quantity Value Units Method Reference Comment
rhoc7. ± 2.mol/lAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
20.217232.50N/ANeilson and White, 1957P = 101.325 kPa.; DH
20.0290.AStephenson and Malanowski, 1987Based on data from 275. - 327. K.; AC
21.3218.AStephenson and Malanowski, 1987Based on data from 170. - 233. K.; AC
20.4260.AStephenson and Malanowski, 1987Based on data from 230. - 275. K.; AC
20.1339.AStephenson and Malanowski, 1987Based on data from 324. - 366. K.; AC
21.8209.N/AKudchadker, Kudchadker, et al., 1979Based on data from 194. - 310. K.; AC
21.0232.N/AKletskii, 1964Based on data from 229. - 236. K.; AC
20.2232.CNeilson and White, 1957AC

Entropy of vaporization

DeltavapS (J/mol*K) Temperature (K) Reference Comment
86.95232.50Neilson and White, 1957P; DH

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
229.60 - 236.404.17693857.673-26.667Kletskii, 1964, 2Coefficents calculated by NIST from author's data.
232.4 - 358.54.36567947.577-14.964Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
4.12115.7Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
1.1359.Domalski and Hearing, 1996CAL
35.65115.7

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.06759.crystaline, IIcrystaline, INeilson and White, 1957DH
4.1233115.73crystaline, IliquidNeilson and White, 1957DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
1.1459.crystaline, II, Lambdacrystaline, I, type transitionNeilson and White, 1957DH
35.63115.73crystaline, IliquidNeilson and White, 1957DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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

CClF2- + Hydrogen cation = Difluorochloromethane

By formula: CClF2- + H+ = CHClF2

Quantity Value Units Method Reference Comment
Deltar>1567.8kJ/molAcidPaulino and Squires, 1991gas phase; Probably CF2..Cl-, non-covalent.; B
Deltar1583. ± 29.kJ/molD-EADispert and Lacmann, 1978gas phase; From CF2Cl2; B
Quantity Value Units Method Reference Comment
Deltar>1535.4 ± 3.7kJ/molH-TSPaulino and Squires, 1991gas phase; Probably CF2..Cl-, non-covalent.; B
Deltar1550. ± 30.kJ/molH-TSDispert and Lacmann, 1978gas phase; From CF2Cl2; B

Chlorine anion + Difluorochloromethane = (Chlorine anion bullet Difluorochloromethane)

By formula: Cl- + CHClF2 = (Cl- bullet CHClF2)

Quantity Value Units Method Reference Comment
Deltar72.0 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar96.2J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Deltar43.1 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

2Difluorochloromethane = Ethene, tetrafluoro- + 2Hydrogen chloride

By formula: 2CHClF2 = C2F4 + 2HCl

Quantity Value Units Method Reference Comment
Deltar121.6kJ/molKinEdwards and Small, 1965gas phase; Corrected for CODATA value of «DELTA»fH; ALS

2Fluorodichloromethane = Trichloromethane + Difluorochloromethane

By formula: 2CHCl2F = CHCl3 + CHClF2

Quantity Value Units Method Reference Comment
Deltar-14.2 ± 2.0kJ/molEqkHess and Kemnitz, 1992gas phase; Gas Phase; ALS

2Difluorochloromethane = Fluorodichloromethane + Fluoroform

By formula: 2CHClF2 = CHCl2F + CHF3

Quantity Value Units Method Reference Comment
Deltar-14.2 ± 2.0kJ/molEqkHess and Kemnitz, 1992gas 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) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.24 CN/AThe temperature dependence (after a unit conversion) is given as: kH = exp(-8.689 + 205.9 / (T - 255.1)) * 11.7 M/atm. This can obviously only be valid for T >> 255.1 K.
0.033 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.0313400.XN/A 
0.0343400.LN/A 
0.034 VN/A 

Gas phase ion energetics 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 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

Quantity Value Units Method Reference Comment
IE (evaluated)12.28 ± 0.02eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
12.28 ± 0.02PIWang and Leroi, 1983LBLHLM
12.1PENovak, Cvitas, et al., 1981LLK
12.45 ± 0.05PIWatanabe, Nakayama, et al., 1962RDSH
12.56PENovak, Cvitas, et al., 1981Vertical value; LLK
12.6PEDoucet, Sauvageau, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CFCl+15.9 ± 0.3?EIHobrock and Kiser, 1964RDSH
CF+17. ± 0.?EIHobrock and Kiser, 1964RDSH
CF2+16.1 ± 0.3?EIHobrock and Kiser, 1964RDSH
CHFCl+15.11 ± 0.15FEIHobrock and Kiser, 1964RDSH
CHF2+12.59 ± 0.15ClEIHobrock and Kiser, 1964RDSH
Cl+20.5 ± 0.3?EIHobrock and Kiser, 1964RDSH

De-protonation reactions

CClF2- + Hydrogen cation = Difluorochloromethane

By formula: CClF2- + H+ = CHClF2

Quantity Value Units Method Reference Comment
Deltar>1567.8kJ/molAcidPaulino and Squires, 1991gas phase; Probably CF2..Cl-, non-covalent.; B
Deltar1583. ± 29.kJ/molD-EADispert and Lacmann, 1978gas phase; From CF2Cl2; B
Quantity Value Units Method Reference Comment
Deltar>1535.4 ± 3.7kJ/molH-TSPaulino and Squires, 1991gas phase; Probably CF2..Cl-, non-covalent.; B
Deltar1550. ± 30.kJ/molH-TSDispert and Lacmann, 1978gas phase; From CF2Cl2; B

Ion clustering 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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Chlorine anion + Difluorochloromethane = (Chlorine anion bullet Difluorochloromethane)

By formula: Cl- + CHClF2 = (Cl- bullet CHClF2)

Quantity Value Units Method Reference Comment
Deltar72.0 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar96.2J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Deltar43.1 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

IR Spectrum

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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IR spectrum
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Additional Data

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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

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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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 624

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Gas Chromatography

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101301.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone305.Blunden, Aneja, et al., 200560. m/0.32 mm/1.0 «mu»m, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
CapillarySPB-1258.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1309.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C

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), Gas Chromatography, Site Links, NIST Free Links, 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]

Edwards and Small, 1965
Edwards, J.W.; Small, P.A., Kinetics of the pyrolysis of chlorodifluoromethane, Ind. Eng. Chem. Fundam., 1965, 4, 396-400. [all data]

Neilson and White, 1957
Neilson, E.F.; White, D., The heat capacity, heat of fusion, heat of transition and heat of vaporization of chlorodifluoromethane between 16°K and the boiling point, J. Am. Chem. Soc., 1957, 79, 5618-5621. [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]

Seliverstov, 1970
Seliverstov, V.M., Solubility of difluoromonochloromethane in certain phthalates, dioctyl sebacate, triacetin, and dimethylformamide, Zh. Prikl. Khim. (Leningrad), 1970, 43, 1605-7. [all data]

Anonymous, 1968
Anonymous, X., Chemicals and Plastics Physical Properties, 1968, Union Carbide Corp., product bulletin, 1968. [all data]

Wang, Adcock, et al., 1991
Wang, B.H.; Adcock, J.L.; Mathur, S.B.; Van Hook, W.A., Vapor pressures, liquid molar volumes, vapor non-idealities, and critical properties of some fluorinated ethers: CF3OCF2OCF3, CF3OCF2CF2H, c-CF2CF2 CF2O, CF3OCF2H, and CF3OCH3; and of CCl3F and CF2CI, J. Chem. Thermodyn., 1991, 23, 699-710. [all data]

Blanke and Weiss, 1991
Blanke, W.; Weiss, R., Thermodynamic properties of refrigerants. Part I: the triple points of the refrigerants R11, R12, R22, R142b, and 152a, PTB-Mitt., 1991, 101, 337-9. [all data]

Neilson and White, 1957, 2
Neilson, E.F.; White, D., Heat Capacity, Heat of Fusion, Heat of Transition, and Heat of Vapor- ization of Chlorodifluoromethane Between 16 K and the Boiling Point, J. Am. Chem. Soc., 1957, 79, 5618. [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]

Kudchadker, Kudchadker, et al., 1979
Kudchadker, A.P.; Kudchadker, S.A.; Shukla, R.P.; Patnaik, P.R., Vapor pressures and boiling points of selected halomethanes, J. Phys. Chem. Ref. Data, 1979, 8, 2, 499, https://doi.org/10.1063/1.555600 . [all data]

Kletskii, 1964
Kletskii, A.V., Inzh. Fiz. Zh. Akad. Nauk Beldrussk. SSR, 1964, 7, 40. [all data]

Kletskii, 1964, 2
Kletskii, A.V., Dependence of Vapor Pressure Freon - 22, Inzh. Fiz. Zh., 1964, 7, 40-43. [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]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Paulino and Squires, 1991
Paulino, J.A.; Squires, R.R., Carbene Anion Complexes - Unusual Structural and Thermochemical Features of alpha-Halocarbanions in the Gas Phase, J. Am. Chem. Soc., 1991, 113, 5, 1845, https://doi.org/10.1021/ja00005a067 . [all data]

Dispert and Lacmann, 1978
Dispert, H.; Lacmann, K., Negative ion formation in collisions between potassium and fluoro- and chloromethanes: Electron affinities and bond dissociation energies, Int. J. Mass Spectrom. Ion Phys., 1978, 28, 49. [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]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [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]

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]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053 . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [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), Gas Chromatography, Site Links, NIST Free Links, References