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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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry 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 compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -82.93 | kJ/mol | Chyd | Davies, Lacher, et al., 1965 | |
| ΔfH°gas | -92.0 ± 1.7 | kJ/mol | Ccr | Bjellerup, 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 |
|---|---|---|---|---|---|
| ΔfH°liquid | -124.4 ± 1.4 | kJ/mol | Ccr | Bjellerup, 1961 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -2056.6 ± 1.4 | kJ/mol | Ccr | Bjellerup, 1961 | ALS |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 134.6 | 298.15 | Shehatta, 1993 | DH |
| 140.2 | 298. | Kurbatov, 1948 | T = -30 to 67°C, mean Cp three temperatures.; DH |
| 130.5 | 298. | von Reis, 1881 | T = 289 to 364 K.; DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase 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 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
=
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 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, 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]
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]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions 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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