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Butane, 1-bromo-

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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-25.7 ± 0.4kcal/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-35.4kcal/molCmHolm, 1973Grignard Rx; ALS
Deltafliquid-34.36 ± 0.31kcal/molCcrBjellerup, 1961Reanalyzed by Cox and Pilcher, 1970, Original value = -34.47 ± 0.31 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-649.26 ± 0.30kcal/molCcrBjellerup, 1961Reanalyzed by Cox and Pilcher, 1970, Original value = -649.17 ± 0.30 kcal/mol; ALS
Quantity Value Units Method Reference Comment
liquid78.160cal/mol*KN/ADeese, 1931Extrapolation below 100 K, 42.84 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
38.77298.15Shehatta, 1993DH
36.09298.Kurbatov, 1948T = 13 to 100°C, mean Cp, two temperatures.; DH
36.379292.3Deese, 1931T = 94 to 293 K. Value is unsmoothed experimental datum.; 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
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
Tboil374. ± 2.KAVGN/AAverage of 15 out of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus385.4KN/ABuckingham and Donaghy, 1982BS
Tfus160.7KN/ATimmermans, 1935Uncertainty assigned by TRC = 1.5 K; TRC
Tfus160.8KN/ATimmermans, 1934Uncertainty assigned by TRC = 0.4 K; TRC
Tfus160.4KN/ADeese, 1931, 2Uncertainty assigned by TRC = 0.2 K; TRC
Tfus160.75KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tc577.5KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap8.74 ± 0.06kcal/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.770374.7N/AMajer and Svoboda, 1985 
8.27353.A,EBStephenson and Malanowski, 1987Based on data from 338. - 373. K. See also Svoboda, Majer, et al., 1977.; AC
8.96288.A,ESTStephenson and Malanowski, 1987Based on data from 273. - 400. K. See also Li and Rossini, 1961 and Dykyj, 1971.; AC
8.51 ± 0.02322.CSvoboda, Majer, et al., 1977AC
8.34 ± 0.02332.CSvoboda, Majer, et al., 1977AC
8.25 ± 0.02339.CSvoboda, Majer, et al., 1977AC
8.05 ± 0.02352.CSvoboda, Majer, et al., 1977AC
7.89 ± 0.02366.CSvoboda, Majer, et al., 1977AC
7.78372.4VMathews and Fehlandt, 1931ALS
8.01308.N/ASmyth and Engel, 1929Based on data from 293. - 343. 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. - 366.12.160.2641577.5Majer 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
195.18 - 295.823.454561105.883-65.203Milazzo, 1956Coefficents calculated by NIST from author's data.
293. - 343.3.794361084.887-65.244Smyth and Engel, 1929Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.21160.4Domalski and Hearing, 1996AC
2.207160.4Deese, 1931DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
13.76160.4Domalski and Hearing, 1996CAL
13.76160.4Deese, 1931DH

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, 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 compiled as indicated in comments:
RCD - Robert C. Dunbar
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

Sodium ion (1+) + Butane, 1-bromo- = (Sodium ion (1+) bullet Butane, 1-bromo-)

By formula: Na+ + C4H9Br = (Na+ bullet C4H9Br)

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
12.2298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

Butane, 1-bromo- = Butane, 2-bromo-

By formula: C4H9Br = C4H9Br

Quantity Value Units Method Reference Comment
Deltar-2.4kcal/molEqkAlenin, Rozhnov, et al., 1974liquid phase; Heat of isomerization; ALS

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


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.
Origin CONTINENTAL OIL CO., PONCA CITY, OKLAHOMA, USA
NIST MS number 58817

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


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.

Bjellerup, 1961
Bjellerup, L., Heats of combustion and formation of the 1-bromoalkanes from C4 through C8, Acta Chem. Scand., 1961, 15, 231-241. [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]

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

Deese, 1931
Deese, R.F., Jr., Thermal energy studies. IV. Comparison of continuous and discontinuous methods of measuring heat capacities. Heat capacities of some alphatic bromides, J. Am. Chem. Soc., 1931, 53, 3673-3683. [all data]

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

Kurbatov, 1948
Kurbatov, V.Ya., Heat capacity of liquids. 2. Heat capacity and the temperature dependence of heat capacity from halogen derivatives of acylic hydrocarbons, Zh. Obshch. Kim., 1948, 18, 372-389. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [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]

Deese, 1931, 2
Deese, R.F., Thermal energy studies: IV comparison of continuous and discontinuous methods of measuring heat capacities heat capacities of some aliphatic bromides, J. Am. Chem. Soc., 1931, 53, 3673. [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]

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, 1971
Dykyj, J., Petrochemia, 1971, 11, 2, 27. [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]

Smyth and Engel, 1929
Smyth, C.P.; Engel, E.W., MOLECULAR ORIENTATION AND THE PARTIAL VAPOR PRESSURES OF BINARY MIXTURES. I. SYSTEMS COMPOSED OF NORMAL LIQUIDS, J. Am. Chem. Soc., 1929, 51, 9, 2646-2660, https://doi.org/10.1021/ja01384a006 . [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]

Milazzo, 1956
Milazzo, G., Tensioni di Vapore di Alcune Sostanze Organiche a Bassa Temperatura, Ann. Chim. (Rome), 1956, 46, 1105-1111. [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]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [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]


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