Propane, 1-bromo-
- Formula: C3H7Br
- Molecular weight: 122.992
- IUPAC Standard InChI: InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3
- 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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Reaction thermochemistry data
Go To: Top, 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° | -2.86 ± 0.13 | kcal/mol | Eqk | Alenin, Rozhnov, et al., 1974 | liquid phase; Heat of isomerization; ALS |
| ΔrH° | -2.90 ± 0.38 | kcal/mol | Ciso | Rozhnov and Andreevskii, 1964 | gas phase; At 480.8 K; ALS |
| ΔrH° | -2.2 ± 0.60 | kcal/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° | 11.60 | kcal/mol | TDAs | Dougherty, 1974 | gas phase; B,M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 19.8 | cal/mol*K | HPMS | Dougherty, 1974 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 5.70 | kcal/mol | TDAs | Dougherty, 1974 | gas phase; B |
+
=
By formula: HBr + C3H6 = C3H7Br
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -25.77 ± 0.32 | kcal/mol | Cm | Lacher, Kianpour, et al., 1957 | gas phase; ALS |
| ΔrH° | -22.69 ± 0.16 | kcal/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° | 14.2 ± 1.0 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 8.24 ± 0.20 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
+
=
+
By formula: C3H7Br + H2 = HBr + C3H8
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -13.57 | kcal/mol | Chyd | Davies, Lacher, et al., 1965 | gas phase; ALS |
References
Go To: Top, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Notes
Go To: Top, Reaction thermochemistry data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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