Trichloromonofluoromethane

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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
Δfgas-69.001kcal/molReviewChase, 1998Data last reviewed in June, 1970
Δfgas-66.4 ± 2.1kcal/molCmBaibuz, 1961ALS
Δfgas-64.1 ± 2.0kcal/molCcbWartenberg and Schiefer, 1955Reanalyzed by Cox and Pilcher, 1970, Original value = -67. kcal/mol; ALS
Δfgas-70. ± 4.kcal/molCmKirkbride and Davidson, 1954Von Wartenberg method; ALS
Quantity Value Units Method Reference Comment
gas,1 bar74.030cal/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 (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 600.600. to 6000.
A 8.14208925.39900
B 55.074310.297628
C -69.18160-0.069945
D 32.391210.005415
E -0.055512-0.886731
F -73.51451-79.32330
G 69.93791100.3520
H -69.00010-69.00010
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1970 Data last reviewed in June, 1970

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change 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 by: Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
liquid53.920cal/mol*KN/AOsborne, Garner, et al., 1941Value for saturated liquid.

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
29.28303.15Wirbser, Brauning, et al., 1992T = 288 to 503 K. p = 0.6 MPa.
29.051298.15Osborne, Garner, et al., 1941T = 15 to 290 K. Value for saturated liquid.
30.28298.15Benning, McHarness, et al., 1940T = 261 to 347 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil296.9KN/APCR Inc., 1990BS
Tboil296.8KN/AAltunin, Geller, et al., 1987Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Tfus162.KN/AWang, Adcock, et al., 1991Uncertainty assigned by TRC = 2. K; TRC
Tfus162.72KN/AOtt, Woodfield, et al., 1987Uncertainty assigned by TRC = 0.01 K; TRC
Tfus162.7KN/AGuanquan, Ott, et al., 1986Uncertainty assigned by TRC = 0.1 K; TRC
Tfus165.4KN/AMartin, 1982Uncertainty assigned by TRC = 0.2 K; TRC
Tfus162.67KN/AOtt, Goates, et al., 1964Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Ttriple162.6 ± 0.4KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tc471.1KN/AWang, Adcock, et al., 1991Uncertainty assigned by TRC = 0.5 K; TRC
Tc471.15KN/AAltunin, Geller, et al., 1987Uncertainty assigned by TRC = 0.1 K; TRC
Tc471.15KN/AOkada, Uematsu, et al., 1986Uncertainty assigned by TRC = 0.04 K; Tc selected from literature to correlate density meas.; TRC
Tc471.15KN/ABenning and McHarness, 1940Uncertainty assigned by TRC = 0.4 K; by visual observation of the meniscus; TRC
Quantity Value Units Method Reference Comment
Pc44.08atmN/AWang, Adcock, et al., 1991Uncertainty assigned by TRC = 0.12 atm; TRC
Pc43.13atmN/AAltunin, Geller, et al., 1987Uncertainty assigned by TRC = 0.49 atm; TRC
Quantity Value Units Method Reference Comment
Vc0.247l/molN/AWang, Adcock, et al., 1991Uncertainty assigned by TRC = 0.006 l/mol; TRC
Quantity Value Units Method Reference Comment
ρc4.151mol/lN/AAltunin, Geller, et al., 1987Uncertainty assigned by TRC = 0.004 mol/l; ~; TRC
ρc4.03mol/lN/AOkada, Uematsu, et al., 1986Uncertainty assigned by TRC = 0.0403 mol/l; Density measured with magnetic densimeter. Tc, Dc selected from literature to correlate density measurements. R11; TRC
ρc4.03mol/lN/ABenning and McHarness, 1940Uncertainty assigned by TRC = 0.01 mol/l; by extrapolation of rectilinear diameter to critical temp.; TRC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
6.0251290.40N/AOsborne, Garner, et al., 1941P = 80.33 kPA.; DH
6.81228.AStephenson and Malanowski, 1987Based on data from 213. to 301. K.; AC
6.74234.AStephenson and Malanowski, 1987Based on data from 213. to 249. K.; AC
6.12310.AStephenson and Malanowski, 1987Based on data from 295. to 363. K.; AC
5.90372.AStephenson and Malanowski, 1987Based on data from 357. to 429. K.; AC
6.00439.AStephenson and Malanowski, 1987Based on data from 424. to 468. K.; AC
6.52251.N/AKudchadker, Kudchadker, et al., 1979Based on data from 237. to 293. K.; AC
6.48276.N/AOsborne, Garner, et al., 1941Based on data from 237. to 293. K.; AC
6.02290.COsborne, Garner, et al., 1941AC
6.31259.N/ABenning and McHarness, 1940, 2Based on data from 244. to 334. K.; AC

Entropy of vaporization

ΔvapS (cal/mol*K) Temperature (K) Reference Comment
20.75290.40Osborne, Garner, et al., 1941P; DH

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
236.48 to 293.044.022371051.836-35.287Osborne, Garner, et al., 1941Coefficents calculated by NIST from author's data.
243.50 to 334.304.008761043.303-36.602Benning and McHarness, 1940, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
1.6476162.68Osborne, Garner, et al., 1941DH
1.6162.7Domalski and Hearing, 1996AC
1.888165.4Martin, 1982, 2DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
10.13162.68Osborne, Garner, et al., 1941DH
11.4165.4Martin, 1982, 2DH

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:


Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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:
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
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)11.68 ± 0.13eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
<1.01572IMRBStaneke, Groothuis, et al., 1995Chloride transfer to MeSH observed.; B
1.10 ± 0.30NBIEDispert and Lacmann, 1978B

Ionization energy determinations

IE (eV) Method Reference Comment
11.73 ± 0.02PIKischlat and Morgner, 1985LBLHLM
11.46 ± 0.02PIWang and Leroi, 1983LBLHLM
11.77 ± 0.01PEChau and McDowell, 1975LLK
11.77 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
11.76 ± 0.01PEJadrny, Karlsson, et al., 1977Vertical value; LLK
11.85PEJochims, Lohr, et al., 1976Vertical value; LLK
11.9PEDoucet, Sauvageau, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CCl+20.0 ± 0.22Cl+FPISchenk, Oertel, et al., 1979LLK
CCl+20.52Cl+FPIJochims, Lohr, et al., 1976LLK
CFCl+15.95 ± 0.05Cl2PISchenk, Oertel, et al., 1979LLK
CFCl+16.0Cl2PIJochims, Lohr, et al., 1976LLK
CFCl+16.02 ± 0.04Cl2PIAjello, Huntress, et al., 1976LLK
CFCl+17.1 ± 0.12ClEISyrvatka, Bel'ferman, et al., 1971LLK
CFCl+17.41 ± 0.15?EICurran, 1961RDSH
CCl2+17.0FClPIJochims, Lohr, et al., 1976LLK
CCl2+17.12 ± 0.04Cl+FPIAjello, Huntress, et al., 1976LLK
CFCl2+11.65ClPIJochims, Lohr, et al., 1976LLK
CFCl2+11.57 ± 0.04ClPIAjello, Huntress, et al., 1976LLK
CFCl2+11.97 ± 0.07ClEICurran, 1961RDSH
CCl3+13.50FPIJochims, Lohr, et al., 1976LLK
CCl3+13.25 ± 0.04FPIAjello, Huntress, et al., 1976LLK
CCl3+12.77 ± 0.15FEICurran, 1961RDSH
CF+15.61 ± 0.053ClPISchenk, Oertel, et al., 1979LLK
CF+15.7Cl2+ClPIJochims, Lohr, et al., 1976LLK
CF+18.353ClPIJochims, Lohr, et al., 1976LLK
Cl+13.7 ± 0.5F(-)+CCl2PISchenk, Oertel, et al., 1979LLK
Cl+15.2 ± 0.1F(-)+CCl2PISchenk, Oertel, et al., 1979LLK
Cl+15.6 ± 0.1Cl(-)+CFClPISchenk, Oertel, et al., 1979LLK

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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

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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.
Origin KONINKLIJKE/SHELL LAB., AMSTERDAM, THE NETHERLANDS
NIST MS number 34555

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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]

Baibuz, 1961
Baibuz, V.F., Explosion method and heat of formation of CF4, CFCl, CFCl3, and CCl4, Dokl. Phys. Chem. (Engl. Transl.), 1961, 140, 786-788, In original 1358. [all data]

Wartenberg and Schiefer, 1955
Wartenberg, H.V.; Schiefer, J., Bildungswarmen von fluor-chlor-kohlenstoff-verbindungen, Z. Anorg. Chem., 1955, 278, 326-332. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Kirkbride and Davidson, 1954
Kirkbride, F.W.; Davidson, F.G., Heats of formation of gaseous fluoro- and fluorochloro-carbons, Nature (London), 1954, 174, 79-80. [all data]

Osborne, Garner, et al., 1941
Osborne, D.W.; Garner, C.S.; Doescher, R.N.; Yost, D.M., The heat capacity, entropy, heats of fusion and vaporization and vapor pressure of fluorotrichloromethane, J. Am. Chem. Soc., 1941, 63, 3496-3499. [all data]

Wirbser, Brauning, et al., 1992
Wirbser, H.; Brauning, G.; Ernst, G., Flow-calorimetric specific heat capacities of the refrigerants CFCl3 (R11) and CF2ClCFCl2 (R113) at pressures between 0.6 MPa and 30 MPa and temperatures between 288.15 and 503.15 K, J. Chem. Thermodynam., 1992, 24, 783-784. [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]

Altunin, Geller, et al., 1987
Altunin, V.V.; Geller, V.Z.; Kremenvskaya, E.A.; Perel'shtein, I.I.; Petrov, E.K., Thermophysical Properties of Freons, Methane Ser. Part 2, Vol. 9, NSRDS-USSR, Selover, T. B., Ed., Hemisphere, New York, 1987. [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]

Ott, Woodfield, et al., 1987
Ott, J.B.; Woodfield, B.F.; Guanquan, C.; Boerio-Goates, J.; Goates, J.R., (Solid + Liquid) Phase Equilibriain Acetonitrile + Tetrachloromethane, + Trichloromethane, + Trichlorofluoromethane, and + 1,1,1-Trichlorotrifluoromethane, J. Chem. Thermodyn., 1987, 19, 177. [all data]

Guanquan, Ott, et al., 1986
Guanquan, C.; Ott, J.B.; Goates, J.R., (Solid+liquid) phase equilibria and solid-compound formation in 1,2-dimethoxyethane+tetrachloromethane, +trichlorofluoromethane, and +trichloromethane, J. Chem. Thermodyn., 1986, 18, 31. [all data]

Martin, 1982
Martin, C.A., Specific heat anomalies in some organic compounds in Therm. Anal., Proc. Int. Conf., 7th, 2, 1982. [all data]

Ott, Goates, et al., 1964
Ott, J.B.; Goates, J.R.; Mangelson, N.F., Solid compound formation in the ccl(4) mixtures of p-dioxane with ccl(4), cbrcl(3), and cfcl(3): solid-liquid phase equilibria in binary and cfcl(3) systems, J. Chem. Eng. Data, 1964, 9, 203. [all data]

Okada, Uematsu, et al., 1986
Okada, M.; Uematsu, M.; Watanabe, K., Orthobaric liquid densities of trichloro-fluoromethane, dichlorodi-fluoromethane, chlorodifluoromethane, 1,1,2-trichlorotrifluoroethane, 1,2-dichlorotetrafluoroethane, and of the azeotropic mixtur, J. Chem. Thermodyn., 1986, 18, 527. [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]

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]

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]

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]

Martin, 1982, 2
Martin, C.A., Specific heat anomalies in some organic compounds, Therm. Anal., Proc. Int. Conf., 7th, 1982, 2, 829-835. [all data]

Staneke, Groothuis, et al., 1995
Staneke, P.O.; Groothuis, G.; Ingemann, S.; Nibbering, N.M.M., Formation, stability and structure of radical anions of chloroform, tetrachloromethane and fluorotrichloromethane in the gas phase, Int. J. Mass Spectrom. Ion Proc., 1995, 142, 1-2, 83, https://doi.org/10.1016/0168-1176(94)04127-S . [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]

Kischlat and Morgner, 1985
Kischlat, W.; Morgner, H., Comparative study of He(23S)-penning ionization and He(I) photoionization of CF4, CCl4, and the chlorofluoromethanes by electron-ion coincidence, J. Electron Spectrosc. Relat. Phenom., 1985, 35, 273. [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]

Chau and McDowell, 1975
Chau, F.T.; McDowell, C.A., Photoelectron spectra of fluorotribromomethane and fluorotrichloromethane, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 357. [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]

Jadrny, Karlsson, et al., 1977
Jadrny, R.; Karlsson, L.; Mattsson, L.; Siegbahn, K., Valence electron spectra of the chlorofluoromethanes CF3Cl, CF2Cl2 and CFCl3, Phys. Scr., 1977, 16, 235. [all data]

Jochims, Lohr, et al., 1976
Jochims, H.-W.; Lohr, W.; Baumgartel, H., Photoreactions of small organic molecules V. Absorption-, photoion- and resonancephotoelectron-spectra of CF3Cl, CF2Cl2, CFCl3 in the energy range 10-25 eV, Ber. Bunsen-Ges. Phys. Chem., 1976, 80, 130. [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]

Schenk, Oertel, et al., 1979
Schenk, H.; Oertel, H.; Baumgartel, H., Photoreactions of small organic molecules VII Photoionization studies on the ion-pair formation of the fluorochloromethanes CF2Cl2, CF3Cl, and CFCl3, Ber. Bunsen-Ges. Phys. Chem., 1979, 83, 683. [all data]

Ajello, Huntress, et al., 1976
Ajello, J.M.; Huntress, W.T., Jr.; Rayermann, P., A photoionization mass spectrometer study of CFCl3, CF2Cl2 and CF3Cl, J. Chem. Phys., 1976, 64, 4746. [all data]

Syrvatka, Bel'ferman, et al., 1971
Syrvatka, B.G.; Bel'ferman, A.L.; Gil'burd, M.M.; Moin, F.B., Determination of the dissociation energy of the double bond in some fluorochloro-substituted ethylenes and their ions by electron bombardment, J. Org. Chem. USSR, 1971, 7, 8, In original 9. [all data]

Curran, 1961
Curran, R.K., Positive and negative ion formation in CCl3F, J. Chem. Phys., 1961, 34, 2007. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References