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Propane, 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-82.93kJ/molChydDavies, Lacher, et al., 1965 
Deltafgas-92.0 ± 1.7kJ/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-124.4 ± 1.4kJ/molCcrBjellerup, 1961ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2056.6 ± 1.4kJ/molCcrBjellerup, 1961ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
134.6298.15Shehatta, 1993DH
140.2298.Kurbatov, 1948T = -30 to 67°C, mean Cp three temperatures.; DH
130.5298.von Reis, 1881T = 289 to 364 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein 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
Deltavap32.13kJ/molN/AMajer and Svoboda, 1985 
Deltavap31.9 ± 0.1kJ/molCWadsö, Murto, et al., 1966AC
Deltavap31.9 ± 0.08kJ/molCWadso, 1966ALS

Enthalpy of vaporization

DeltavapH (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. - 344. K. See also Svoboda, Majer, et al., 1977.; AC
34.1265.A,EStephenson and Malanowski, 1987Based on data from 250. - 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. - 344. K.; AC
29.9341.8VMathews and Fehlandt, 1931ALS
32.6288.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) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kJ/mol) beta Tc (K) Reference Comment
298. - 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. - 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

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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

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

By formula: C3H7Br = C3H7Br

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

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

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

Quantity Value Units Method Reference Comment
Deltar48.53kJ/molTDAsDougherty, 1974gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar82.8J/mol*KHPMSDougherty, 1974gas phase; M
Quantity Value Units Method Reference Comment
Deltar23.8kJ/molTDAsDougherty, 1974gas phase; B

Hydrogen bromide + Cyclopropane = Propane, 1-bromo-

By formula: HBr + C3H6 = C3H7Br

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

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

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

Quantity Value Units Method Reference Comment
Deltar59.4 ± 4.2kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar34.5 ± 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
Deltar-56.78kJ/molChydDavies, Lacher, et al., 1965gas phase; ALS

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.14 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species. Value at T = 293. K.
0.11 VN/A 

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

Ion clustering 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:
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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

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

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

Quantity Value Units Method Reference Comment
Deltar48.53kJ/molTDAsDougherty, 1974gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar82.8J/mol*KHPMSDougherty, 1974gas phase; M
Quantity Value Units Method Reference Comment
Deltar23.8kJ/molTDAsDougherty, 1974gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar59.4 ± 4.2kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar34.5 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B

IR Spectrum

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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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin CONTINENTAL OIL CO. (HAROLD F. SMITH)
Source reference COBLENTZ NO. 3756
Date Not specified, most likely prior to 1970
Name(s) 1-bromopropane
State LIQUID
Instrument Not specified, most likely a prism, grating, or hybrid spectrometer.
Path length 0.0036 CM
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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 Japan AIST/NIMC Database- Spectrum MS-NW-5066
NIST MS number 230213

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.


Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedC78, Branched paraffin130.627.7Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedC78, Branched paraffin130.627.1Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.629.Dutoit, 1991Column length: 3.7 m
PackedApolane70.614.2Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApiezon L100.635.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedApiezon L150.649.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedSE-30175.591.Casteignau and Villessot, 1968Column length: 3. m
PackedSqualane27.597.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.601.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.606.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.610.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedApiezon L130.640.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)
PackedApiezon L70.627.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryApiezon L130.632.Arruda, Junkes, et al., 2008 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101618.Dimov and Milina, 1989H2, 2. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 40. C; Tend: 280. C

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

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Column type Active phase I Reference Comment
CapillarySPB-1614.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1614.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
PackedApiezon L636.2Keiko, Prokop'ev, et al., 1972Program: not specified
PackedSqualane624.2Keiko, Prokop'ev, et al., 1972Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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.

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]

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]

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]

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]

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]

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
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Notes

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