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Propane, 2-bromo-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-22.86 ± 0.25kcal/molChydDavies, Lacher, et al., 1965Reanalyzed by Cox and Pilcher, 1970, Original value = -22.71 kcal/mol
Deltafgas-23.55 ± 0.46kcal/molEqkRozhnov and Andreevskii, 1962 
Deltafgas-23.55 ± 0.46kcal/molCcrBjellerup, 1961 

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-30.9kcal/molCmHolm, 1973Grignard Rx; ALS
Deltafliquid-30.85 ± 0.42kcal/molCcrBjellerup, 1961ALS
Quantity Value Units Method Reference Comment
Deltacliquid-490.42 ± 0.42kcal/molCcrBjellerup, 1961ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
32.41298.15Shehatta, 1993DH
30.31209.6Kushner, Crowe, et al., 1950T = 117 to 209 K. Value is unsmoothed experimental datum.; DH
31.60298.von Reis, 1881T = 287 to 344 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, Chris Muzny, 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
Tboil333. ± 1.KAVGN/AAverage of 15 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus184.2KN/AKushner, Crowe, et al., 1950, 2Uncertainty assigned by TRC = 0.3 K; TRC
Tfus184.55KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.5 K; TRC
Tfus184.05KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tc532.KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap7.249kcal/molN/AMajer and Svoboda, 1985 
Deltavap7.31kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 323. - 363. K.; AC
Deltavap7.22 ± 0.02kcal/molCWadsö, Murto, et al., 1966AC
Deltavap7.21 ± 0.02kcal/molCWadso, 1966ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
6.771332.6N/AMajer and Svoboda, 1985 
7.67251.AStephenson and Malanowski, 1987Based on data from 236. - 328. K.; AC
7.19314.EBStephenson and Malanowski, 1987Based on data from 299. - 332. K. See also Svoboda, Majer, et al., 1977.; AC
7.12 ± 0.02305.CSvoboda, Majer, et al., 1977AC
6.98 ± 0.02318.CSvoboda, Majer, et al., 1977AC
6.81 ± 0.02330.CSvoboda, Majer, et al., 1977AC
6.69 ± 0.02338.CSvoboda, Majer, et al., 1977AC
7.98226.N/AStull, 1947Based on data from 211. - 333. K.; AC
6.79331.6VMathews and Fehlandt, 1931ALS
7.39288.N/ARex, 1906Based on data from 273. - 303. K. See also Boublik, Fried, et al., 1984.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
298. - 338.10.640.2812532.Majer and Svoboda, 1985 

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
211.4 - 333.4.123821223.475-36.642Stull, 1947Coefficents calculated by NIST from author's data.
273. - 303.4.249551280.788-31.109Rex, 1906, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.561184.1Kushner, Crowe, et al., 1950DH
1.57184.1Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
8.48184.1Kushner, Crowe, et al., 1950DH

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

Hydrogen bromide + Propene = Propane, 2-bromo-

By formula: HBr + C3H6 = C3H7Br

Quantity Value Units Method Reference Comment
Deltar-20.43kcal/molCmLacher, Kianpour, et al., 1957gas phase; ALS
Deltar-20.050kcal/molCmLacher, Lea, et al., 1950gas phase; Heat of hydrobromination at 367°K; ALS
Deltar-20.10 ± 0.14kcal/molCmLacher, Walden, et al., 1950gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -20.17 ± 0.24 kcal/mol; Heat of hydrobromination; ALS

Bromine anion + Propane, 2-bromo- = (Bromine anion bullet Propane, 2-bromo-)

By formula: Br- + C3H7Br = (Br- bullet C3H7Br)

Quantity Value Units Method Reference Comment
Deltar14.2 ± 1.0kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Deltar12.20kcal/molTDAsDougherty, 1974gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.9cal/mol*KHPMSDougherty, 1974gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.30 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Deltar6.30kcal/molTDAsDougherty, 1974gas phase; B

Propane, 1-bromo- = Propane, 2-bromo-

By formula: C3H7Br = C3H7Br

Quantity Value Units Method Reference Comment
Deltar-2.86 ± 0.13kcal/molEqkAlenin, Rozhnov, et al., 1974liquid phase; Heat of isomerization; ALS
Deltar-2.90 ± 0.38kcal/molCisoRozhnov and Andreevskii, 1964gas phase; At 480.8 K; ALS
Deltar-2.2 ± 0.60kcal/molEqkMayo and Dolnick, 1944liquid phase; Heat of isomerization; ALS

Chlorine anion + Propane, 2-bromo- = (Chlorine anion bullet Propane, 2-bromo-)

By formula: Cl- + C3H7Br = (Cl- bullet C3H7Br)

Quantity Value Units Method Reference Comment
Deltar15.2 ± 1.0kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar8.52 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B

Hydrogen + Propane, 2-bromo- = Hydrogen bromide + Propane

By formula: H2 + C3H7Br = HBr + C3H8

Quantity Value Units Method Reference Comment
Deltar-10.85 ± 0.22kcal/molChydDavies, Lacher, et al., 1965gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -10.77 kcal/mol; ALS

Lithium ion (1+) + Propane, 2-bromo- = (Lithium ion (1+) bullet Propane, 2-bromo-)

By formula: Li+ + C3H7Br = (Li+ bullet C3H7Br)

Quantity Value Units Method Reference Comment
Deltar30.5kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Propane, 2-bromo- = Hydrogen bromide + Propene

By formula: C3H7Br = HBr + C3H6

Quantity Value Units Method Reference Comment
Deltar19.3 ± 0.5kcal/molEqkRozhnov and Andreevskii, 1962gas phase; ALS

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 Japan AIST/NIMC Database- Spectrum MS-NW-4951
NIST MS number 228307

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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.

Davies, Lacher, et al., 1965
Davies, J.; Lacher, J.R.; Park, J.D., Reaction heats of organic compounds. Part 4.-Heats of hydrogenation of n- and iso-Propyl bromides and chlorides, Trans. Faraday Soc., 1965, 61, 2413-2416. [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]

Rozhnov and Andreevskii, 1962
Rozhnov, A.M.; Andreevskii, D.N., Equilibrium in the system propene, hydrogen bromide, bromopropane, Dokl. Akad. Nauk SSSR, 1962, 147, 388-391. [all data]

Bjellerup, 1961
Bjellerup, L., On the accuracy of heat of combustion data obtained with a precision moving-bomb calorimetric method for organic bromine compounds, Acta Chem. Scand., 1961, 15, 121-140. [all data]

Holm, 1973
Holm, T., Thermochemistry of Grignard reagents. Enthalpies of formation of alkylmagnesium bromides and of alkyl bromides, J. Organomet. Chem., 1973, 56, 87-93. [all data]

Shehatta, 1993
Shehatta, I., Heat capacity at constant pressure of some halogen compounds, Thermochim. Acta, 1993, 213, 1-10. [all data]

Kushner, Crowe, et al., 1950
Kushner, L.M.; Crowe, R.W.; Smyth, C.P., The heat capacities and dielectric constants of some alkyl halides in the solid state, J. Am. Chem. Soc., 1950, 72, 1091-1098. [all data]

von Reis, 1881
von Reis, M.A., Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht, Ann. Physik [3], 1881, 13, 447-464. [all data]

Kushner, Crowe, et al., 1950, 2
Kushner, L.M.; Crowe, R.W.; Smyth, C.P., The Heat Capacity and Dielectric Constants of Some Alkyl Halides in the Solid State, J. Am. Chem. Soc., 1950, 72, 1091. [all data]

Timmermans, 1921
Timmermans, J., The Freezing Points of Organic Substances IV. New Exp. Determinations, Bull. Soc. Chim. Belg., 1921, 30, 62. [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]

Chickos, Hosseini, et al., 1995
Chickos, James S.; Hosseini, Sarah; Hesse, Donald G., Determination of vaporization enthalpies of simple organic molecules by correlations of changes in gas chromatographic net retention times, Thermochimica Acta, 1995, 249, 41-62, https://doi.org/10.1016/0040-6031(95)90670-3 . [all data]

Wadsö, Murto, et al., 1966
Wadsö, Ingemar; Murto, Maija-Leena; Bergson, Göran; Ehrenberg, L.; Brunvoll, J.; Bunnenberg, E.; Djerassi, Carl; Records, Ruth, Heats of Vaporization for a Number of Organic Compounds at 25 degrees C., Acta Chem. Scand., 1966, 20, 544-552, https://doi.org/10.3891/acta.chem.scand.20-0544 . [all data]

Wadso, 1966
Wadso, I., Acta Chem. Scand., 1966, 20, 544. [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]

Svoboda, Majer, et al., 1977
Svoboda, V.; Majer, V.; Veselý, F.; Pick, J., Heats of vaporization of alkyl bromides, Collect. Czech. Chem. Commun., 1977, 42, 6, 1755-1760, https://doi.org/10.1135/cccc19771755 . [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]

Mathews and Fehlandt, 1931
Mathews, J.H.; Fehlandt, P.R., The heats of vaporization of some organic compounds, J. Am. Chem. Soc., 1931, 53, 3212-32. [all data]

Rex, 1906
Rex, A., Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1906, 55, 355. [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Rex, 1906, 2
Rex, A., Uber die Loslichkeit der Halogenderivate der Kohlenwasserstoffe in Wasser, Z. Phys. Chem. (Frankfurt/Main), 1906, 55, 355-370. [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]

Lacher, Kianpour, et al., 1957
Lacher, J.R.; Kianpour, A.; Park, J.D., Reaction heats of organic halogen compounds. X. Vapor phase heats of hydrobromination of cyclopropane and propylene, J. Phys. Chem., 1957, 61, 1124-1125. [all data]

Lacher, Lea, et al., 1950
Lacher, J.R.; Lea, K.R.; Walden, C.H.; Olson, G.G.; Park, J.D., Reaction heats of organic fluorine compounds. III. The vapor phase heats of hydrobromination of some simple fluoroolefins, J. Am. Chem. Soc., 1950, 72, 3231-3234. [all data]

Lacher, Walden, et al., 1950
Lacher, J.R.; Walden, C.H.; Lea, K.R.; Park, J.D., Vapor phase heats of hydrobromination of cyclopropane and propylene, J. Am. Chem. Soc., 1950, 72, 331-333. [all data]

Li, Ross, et al., 1996
Li, C.; Ross, P.; Szulejko, J.; McMahon, T.B., High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase Sn2 Reactions., J. Am. Chem. Soc., 1996, 118, 39, 9360, https://doi.org/10.1021/ja960565o . [all data]

Dougherty, 1974
Dougherty, R.C., SN2 reactions in the gas phase. Alkyl group structural effects, Org. Mass Spectrom., 1974, 8, 85. [all data]

Alenin, Rozhnov, et al., 1974
Alenin, V.I.; Rozhnov, A.M.; Nesterova, T.N.; Strizhkov, V.N., Equilibrium in the isomerisation of liquid C3-C4 monobromoalkanes, Russ. J. Phys. Chem. (Engl. Transl.), 1974, 48, 1702. [all data]

Rozhnov and Andreevskii, 1964
Rozhnov, A.M.; Andreevskii, D.N., Isomerization of bromopropane, Neftekhimiya, 1964, 4, 111-118. [all data]

Mayo and Dolnick, 1944
Mayo, F.R.; Dolnick, A.A., Rearrangement of alkyl halides, J. Am. Chem. Soc., 1944, 66, 985-990. [all data]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]


Notes

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