Propane, 1-bromo-

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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
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil343.9 ± 0.5KAVGN/AAverage of 26 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus162.7KN/AVan de Vloed, 1939Uncertainty assigned by TRC = 0.2 K; TRC
Tfus163.KN/ATimmermans, 1935Uncertainty assigned by TRC = 2. K; TRC
Tfus163.15KN/ATimmermans, 1934Uncertainty assigned by TRC = 0.4 K; TRC
Tfus163.2KN/ASapgir, 1929Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tc536.94KN/ALi, Ma, et al., 1993Uncertainty assigned by TRC = 0.1 K; TRC
Tc544.5KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Pc47.98barN/ALi, Ma, et al., 1993Uncertainty assigned by TRC = 0.20 bar; TRC
Quantity Value Units Method Reference Comment
Δvap32.13kJ/molN/AMajer and Svoboda, 1985 
Δvap31.9 ± 0.1kJ/molCWadsö, Murto, et al., 1966AC
Δvap31.9 ± 0.08kJ/molCWadso, 1966ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
29.84344.2N/AMajer and Svoboda, 1985 
31.8316.A,EBStephenson and Malanowski, 1987Based on data from 301. to 344. K. See also Svoboda, Majer, et al., 1977.; AC
34.1265.A,EStephenson and Malanowski, 1987Based on data from 250. to 368. K. See also Li and Rossini, 1961 and Dykyj, 1970.; AC
31.1 ± 0.1322.CSvoboda, Majer, et al., 1977AC
30.5 ± 0.1332.CSvoboda, Majer, et al., 1977AC
30.1 ± 0.1339.CSvoboda, Majer, et al., 1977AC
29.3 ± 0.1352.CSvoboda, Majer, et al., 1977AC
35.5235.N/AStull, 1947Based on data from 220. to 344. K.; AC
29.9341.8VMathews and Fehlandt, 1931ALS
32.6288.N/ARex, 1906Based on data from 273. to 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) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kJ/mol) β Tc (K) Reference Comment
298. to 352.44.230.2412544.5Majer 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
220. to 344.4.162561259.836-41.108Stull, 1947Coefficents calculated by NIST from author's data.

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

Go To: Top, Phase change data, 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 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

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

By formula: C3H7Br = C3H7Br

Quantity Value Units Method Reference Comment
Δr-12.0 ± 0.54kJ/molEqkAlenin, Rozhnov, et al., 1974liquid phase; Heat of isomerization; ALS
Δr-12.1 ± 1.6kJ/molCisoRozhnov and Andreevskii, 1964gas phase; At 480.8 K; ALS
Δr-9.2 ± 2.5kJ/molEqkMayo and Dolnick, 1944liquid phase; Heat of isomerization; ALS

Bromine anion + Propane, 1-bromo- = (Bromine anion • Propane, 1-bromo-)

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

Quantity Value Units Method Reference Comment
Δr48.53kJ/molTDAsDougherty, 1974gas phase; B,M
Quantity Value Units Method Reference Comment
Δr82.8J/mol*KHPMSDougherty, 1974gas phase; M
Quantity Value Units Method Reference Comment
Δr23.8kJ/molTDAsDougherty, 1974gas phase; B

Hydrogen bromide + Cyclopropane = Propane, 1-bromo-

By formula: HBr + C3H6 = C3H7Br

Quantity Value Units Method Reference Comment
Δr-107.8 ± 1.3kJ/molCmLacher, Kianpour, et al., 1957gas phase; ALS
Δr-94.94 ± 0.65kJ/molCmLacher, Walden, et al., 1950gas phase; Heat of hydrobromination; ALS

Chlorine anion + Propane, 1-bromo- = (Chlorine anion • Propane, 1-bromo-)

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

Quantity Value Units Method Reference Comment
Δr59.4 ± 4.2kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr34.5 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B

Propane, 1-bromo- + Hydrogen = Hydrogen bromide + Propane

By formula: C3H7Br + H2 = HBr + C3H8

Quantity Value Units Method Reference Comment
Δr-56.78kJ/molChydDavies, Lacher, et al., 1965gas phase; ALS

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:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Quantity Value Units Method Reference Comment
IE (evaluated)10.18 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.21ESTLuo and Pacey, 1992LL
10.18PEKimura, Katsumata, et al., 1981LLK
10.20PITraeger, 1980LLK
10.18PEKimura, Katsumata, et al., 1973LLK
10.18 ± 0.015PEHashmall and Heilbronner, 1970RDSH
10.49 ± 0.015PEHashmall and Heilbronner, 1970RDSH
10.18 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H5+11.86H2+BrPITraeger, 1980LLK
C3H7+10.55 ± 0.01BrPIPECORosenstock, Buff, et al., 1982LBLHLM
C3H7+10.46BrPITraeger, 1980LLK
C3H7+11.3 ± 0.2BrEITsuda and Hamill, 1964RDSH

References

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

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

Van de Vloed, 1939
Van de Vloed, A., Bull. Soc. Chim. Belg., 1939, 48, 229. [all data]

Timmermans, 1935
Timmermans, J., Researches in Stoichiometry. I. The Heat of Fusion of Organic Compounds., Bull. Soc. Chim. Belg., 1935, 44, 17-40. [all data]

Timmermans, 1934
Timmermans, J., Theory of Concentrated Solutions XII., Bull. Soc. Chim. Belg., 1934, 43, 626. [all data]

Sapgir, 1929
Sapgir, S., The concentrated solutions theory, Bull. Soc. Chim. Belg., 1929, 38, 392-408. [all data]

Li, Ma, et al., 1993
Li, Y.; Ma, P.; Ruan, Y., Measurement of the critical constants of 1-hexene and 1-bromopropane, Shiyou Huagong, 1993, 22, 322-324. [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]

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]

Li and Rossini, 1961
Li, J.C.M.; Rossini, F.D., Vapor Pressures and Boiling Points of the l-Fluoroalkanes, l-Chloroalkanes, l-Bromoalkanes, and l-Iodoalkanes, C 1 to C 20 ., J. Chem. Eng. Data, 1961, 6, 2, 268-270, https://doi.org/10.1021/je60010a025 . [all data]

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

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]

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

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]

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Traeger, 1980
Traeger, J.C., Photoionization mass spectrometry of the propyl halides, Int. J. Mass Spectrom. Ion Phys., 1980, 32, 309. [all data]

Kimura, Katsumata, et al., 1973
Kimura, K.; Katsumata, S.; Achiba, Y.; Matsumoto, H.; Nagakura, S., Photoelectron spectra and orbital structures of higher alkyl chlorides, bromides, and iodides., Bull. Chem. Soc. Jpn., 1973, 46, 373. [all data]

Hashmall and Heilbronner, 1970
Hashmall, J.A.; Heilbronner, E., n-Ionization potentials of alkyl bromides, Angew. Chem. Intern. Ed., 1970, 9, 305. [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]

Rosenstock, Buff, et al., 1982
Rosenstock, H.M.; Buff, R.; Ferreira, M.A.A.; Lias, S.G.; Parr, A.C.; Stockbauer, R.L.; Holmes, J.L., Fragmentation mechanism and energetics of some alkyl halide ions, J. Am. Chem. Soc., 1982, 104, 2337. [all data]

Tsuda and Hamill, 1964
Tsuda, S.; Hamill, W.H., Structure in ionization efficiency curves near threshold from alkanes and alkyl halides, J. Chem. Phys., 1964, 41, 2713. [all data]


Notes

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