Propane, 1-bromo-
- Formula: C3H7Br
- Molecular weight: 122.992
- IUPAC Standard InChIKey: CYNYIHKIEHGYOZ-UHFFFAOYSA-N
- CAS Registry Number: 106-94-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: n-Propyl bromide; Propyl bromide; 1-Bromopropane; n-C3H7Br; UN 2344
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Phase change data
Go To: Top, Reaction thermochemistry 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:
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 |
---|---|---|---|---|---|
Tboil | 343.9 ± 0.5 | K | AVG | N/A | Average of 26 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 162.7 | K | N/A | Van de Vloed, 1939 | Uncertainty assigned by TRC = 0.2 K; TRC |
Tfus | 163. | K | N/A | Timmermans, 1935 | Uncertainty assigned by TRC = 2. K; TRC |
Tfus | 163.15 | K | N/A | Timmermans, 1934 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 163.2 | K | N/A | Sapgir, 1929 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 536.94 | K | N/A | Li, Ma, et al., 1993 | Uncertainty assigned by TRC = 0.1 K; TRC |
Tc | 544.5 | K | N/A | Majer and Svoboda, 1985 | |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 47.98 | bar | N/A | Li, Ma, et al., 1993 | Uncertainty assigned by TRC = 0.20 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 32.13 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 31.9 ± 0.1 | kJ/mol | C | Wadsö, Murto, et al., 1966 | AC |
ΔvapH° | 31.9 ± 0.08 | kJ/mol | C | Wadso, 1966 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
29.84 | 344.2 | N/A | Majer and Svoboda, 1985 | |
31.8 | 316. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 301. to 344. K. See also Svoboda, Majer, et al., 1977.; AC |
34.1 | 265. | A,E | Stephenson and Malanowski, 1987 | Based on data from 250. to 368. K. See also Li and Rossini, 1961 and Dykyj, 1970.; AC |
31.1 ± 0.1 | 322. | C | Svoboda, Majer, et al., 1977 | AC |
30.5 ± 0.1 | 332. | C | Svoboda, Majer, et al., 1977 | AC |
30.1 ± 0.1 | 339. | C | Svoboda, Majer, et al., 1977 | AC |
29.3 ± 0.1 | 352. | C | Svoboda, Majer, et al., 1977 | AC |
35.5 | 235. | N/A | Stull, 1947 | Based on data from 220. to 344. K.; AC |
29.9 | 341.8 | V | Mathews and Fehlandt, 1931 | ALS |
32.6 | 288. | N/A | Rex, 1906 | Based 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. | 44.23 | 0.2412 | 544.5 | Majer 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. | 4.16256 | 1259.836 | -41.108 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
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
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Individual Reactions
By formula: C3H7Br = C3H7Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -12.0 ± 0.54 | kJ/mol | Eqk | Alenin, Rozhnov, et al., 1974 | liquid phase; Heat of isomerization; ALS |
ΔrH° | -12.1 ± 1.6 | kJ/mol | Ciso | Rozhnov and Andreevskii, 1964 | gas phase; At 480.8 K; ALS |
ΔrH° | -9.2 ± 2.5 | kJ/mol | Eqk | Mayo and Dolnick, 1944 | liquid phase; Heat of isomerization; ALS |
By formula: Br- + C3H7Br = (Br- • C3H7Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 48.53 | kJ/mol | TDAs | Dougherty, 1974 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 82.8 | J/mol*K | HPMS | Dougherty, 1974 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 23.8 | kJ/mol | TDAs | Dougherty, 1974 | gas phase; B |
By formula: HBr + C3H6 = C3H7Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -107.8 ± 1.3 | kJ/mol | Cm | Lacher, Kianpour, et al., 1957 | gas phase; ALS |
ΔrH° | -94.94 ± 0.65 | kJ/mol | Cm | Lacher, Walden, et al., 1950 | gas phase; Heat of hydrobromination; ALS |
By formula: Cl- + C3H7Br = (Cl- • C3H7Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.4 ± 4.2 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 34.5 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
By formula: C3H7Br + H2 = HBr + C3H8
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -56.78 | kJ/mol | Chyd | Davies, Lacher, et al., 1965 | gas phase; ALS |
Gas phase ion energetics data
Go To: Top, Phase change data, Reaction thermochemistry data, References, Notes
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 ± 0.01 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.21 | EST | Luo and Pacey, 1992 | LL |
10.18 | PE | Kimura, Katsumata, et al., 1981 | LLK |
10.20 | PI | Traeger, 1980 | LLK |
10.18 | PE | Kimura, Katsumata, et al., 1973 | LLK |
10.18 ± 0.015 | PE | Hashmall and Heilbronner, 1970 | RDSH |
10.49 ± 0.015 | PE | Hashmall and Heilbronner, 1970 | RDSH |
10.18 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H5+ | 11.86 | H2+Br | PI | Traeger, 1980 | LLK |
C3H7+ | 10.55 ± 0.01 | Br | PIPECO | Rosenstock, Buff, et al., 1982 | LBLHLM |
C3H7+ | 10.46 | Br | PI | Traeger, 1980 | LLK |
C3H7+ | 11.3 ± 0.2 | Br | EI | Tsuda and Hamill, 1964 | RDSH |
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
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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