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Halothane

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-699.9 ± 3.8kJ/molCcrPapina, Erastov, et al., 1981Reanalyzed by Kolesov and Papina, 1983, Original value = -690.4 ± 4.9 kJ/mol

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 as indicated in comments:
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
Deltafliquid-720.0 ± 4.9kJ/molCcrPapina, Erastov, et al., 1981ALS
Quantity Value Units Method Reference Comment
Deltacliquid-761.6 ± 3.2kJ/molCcrPapina, Erastov, et al., 1981ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
156.6298.15Vesely, Zabransky, et al., 1988T = 298 to 318 K. Cp(J/mol*K) = 107.69 + 0.1639(T/K) (298 to 318 K).; DH

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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
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
Tboil323.4KN/AAldrich Chemical Company Inc., 1990BS
Tboil596.4KN/AFrancesconi, Comelli, et al., 1990Uncertainty assigned by TRC = 0.4 K; TRC
Tboil323.KN/APCR Inc., 1990BS
Tboil323.3KN/AMajer and Svoboda, 1985 
Tboil323.42KN/APashchenko and Varushchenko, 1985Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Tfus157.4KN/AGolovanova and Kolesov, 1984Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc496.3KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap29.8kJ/molN/AMajer and Svoboda, 1985 
Deltavap29.8 ± 0.4kJ/molN/AVarushchenko, Druzhinina, et al., 2007Based on data from 302. - 323. K. See also Pashchenko and Varushchenko, 1985.; AC
Deltavap29.56 ± 0.33kJ/molVPapina, Erastov, et al., 1981ALS
Deltavap29.6 ± 0.3kJ/molN/APapina, Erastov, et al., 1981AC
Deltavap29.6 ± 0.1kJ/molCMajer, Svoboda, et al., 1980AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
28.08323.3N/AMajer and Svoboda, 1985 
30.0310.AStephenson and Malanowski, 1987Based on data from 298. - 323. K.; AC
33.2237.AStephenson and Malanowski, 1987Based on data from 222. - 329. K. See also Bottomley and Seiflow, 2007 and Dykyj, 1970.; AC
28.7 ± 0.1313.CMajer, Svoboda, et al., 1980AC
27.8 ± 0.1328.CMajer, Svoboda, et al., 1980AC
26.8 ± 0.1343.CMajer, Svoboda, et al., 1980AC
34.3242.N/AKudryashov and Savechenko, 1965Based on data from 227. - 318. K.; AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kJ/mol) beta Tc (K) Reference Comment
298. - 328.45.720.286496.3Majer and Svoboda, 1985 

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
222.5 - 328.503.825251016.075-57.581Bottomley and Seiflow, 1963Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
4.840157.4Golovanova and Kolesov, 1984, 2DH
4.84154.7Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
30.7157.4Golovanova and Kolesov, 1984, 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

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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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
11.0PEDumas, Dupuis, et al., 1981 
11.2PEDumas, Dupuis, et al., 1981Vertical value

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Gas Chromatography, NIST Free Links, 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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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.
Origin Japan AIST/NIMC Database- Spectrum MS-IW-6270
NIST MS number 238098

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Gas Chromatography

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

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Column type Active phase I Reference Comment
CapillaryBP-1541.Health Safety Executive, 200050. m/0.22 mm/0.75 «mu»m, He, 5. K/min; Tstart: 50. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySPB-1543.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1543.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
CapillarySPB-1533.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: not specified
CapillaryCP Sil 8 CB555.Weller and Wolf, 198940. m/0.25 mm/0.25 «mu»m, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
CapillaryOV-1533.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M858.Ramsey and Flanagan, 1982Program: not specified

References

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

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Papina, Erastov, et al., 1981
Papina, T.S.; Erastov, P.A.; Kolesov, V.P., The enthalpies of formation of 1,1,1-trifluoro-2-chloro-2-bromoethane and 1,1,2-trifluoro-2-chloro-1-bromoethane, J. Chem. Thermodyn., 1981, 13, 683-689. [all data]

Kolesov and Papina, 1983
Kolesov, V.P.; Papina, T.S., Thermochemistry of Haloethanes, Russ. Chem. Rev., 1983, 52, 425. [all data]

Vesely, Zabransky, et al., 1988
Vesely, F.; Zabransky, M.; Barcal, P.; Svoboda, V., Molar heat capacities of four liquid fluorinated and halogenated ethanes, J. Chem. Thermodynam., 1988, 20, 1283-1285. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Francesconi, Comelli, et al., 1990
Francesconi, R.; Comelli, F.; Giacomo, D., Excess Enthalpy for the Binary System 1,3-Dioxolane + Halothane, J. Chem. Eng. Data, 1990, 35, 190. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Pashchenko and Varushchenko, 1985
Pashchenko, L.L.; Varushchenko, R.M., Zh. Obshch. Khim., 1985, 55, 721. [all data]

Golovanova and Kolesov, 1984
Golovanova, Y.G.; Kolesov, V.P., Enthalpies of melting, melting temperatures, and cryoscopic constants of some haloorganic compounds, Vestn. Mosk. Univ., Ser. 2: Khim., 1984, 25, 244. [all data]

Varushchenko, Druzhinina, et al., 2007
Varushchenko, R.M.; Druzhinina, A.I.; Kuramshina, G.M.; Dorofeeva, O.V., Thermodynamics of vaporization of some freons and halogenated ethanes and propanes, Fluid Phase Equilibria, 2007, 256, 1-2, 112-122, https://doi.org/10.1016/j.fluid.2007.02.017 . [all data]

Majer, Svoboda, et al., 1980
Majer, Vladimír; Svoboda, Václav; Posta, Antonín; Pick, Jirí, Determination of heats of vaporization and some other thermodynamic quantities for several fluorinated halogen derivatives of ethane and propane, Collect. Czech. Chem. Commun., 1980, 45, 11, 3063-3068, https://doi.org/10.1135/cccc19803063 . [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]

Bottomley and Seiflow, 2007
Bottomley, G.A.; Seiflow, G.H.P., Vapour pressure and vapour density of halothane (2-bromo-2-chloro-1,1,1-trifluoroethane), J. Appl. Chem., 2007, 13, 9, 399-402, https://doi.org/10.1002/jctb.5010130905 . [all data]

Dykyj, 1970
Dykyj, J., Petrochemica, 1970, 10, 2, 51. [all data]

Kudryashov and Savechenko, 1965
Kudryashov, I.V.; Savechenko, R.I., Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1965, 8, 602. [all data]

Bottomley and Seiflow, 1963
Bottomley, G.A.; Seiflow, G.H.F., Vapour Pressure and Vapour Density of Halothane (2-Bromo-2-Chloro-1,1,1-Trifluoroethane), J. Appl. Chem., 1963, 13, 9, 399-402, https://doi.org/10.1002/jctb.5010130905 . [all data]

Golovanova and Kolesov, 1984, 2
Golovanova, Yu.G.; Kolesov, V.P., Enthalpies of melting, melting temperatures, and cryoscopic constants of some haloorganic compounds, Vestn. Mosk Univ., Ser. 2: Khim., 1984, 25(3), 244-248. [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]

Dumas, Dupuis, et al., 1981
Dumas, J.-M.; Dupuis, P.; Pfister-Guillouzo, G.; Sandorfy, C., Ionization potentials and ultraviolet absorption spectra of fluorocarbon anesthetics, Can. J. Spectrosc., 1981, 26, 102. [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]

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]

Weller and Wolf, 1989
Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 1989, 47, 525-532. [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]


Notes

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