Propane, 1,2-dichloro-
- Formula: C3H6Cl2
- Molecular weight: 112.986
- IUPAC Standard InChI: InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3
- IUPAC Standard InChIKey: KNKRKFALVUDBJE-UHFFFAOYSA-N
- CAS Registry Number: 78-87-5
- 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. - Stereoisomers:
- Other names: Propylene chloride; Propylene dichloride; 1,2-Dichloropropane; CH3CHClCH2Cl; α,β-dichloropropane; Bichlorure de propylene; Dichloropropane; Dwuchloropropan; ENT 15,406; NCI-C55141; Rcra waste number U083; NSC 1237
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Condensed phase thermochemistry 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:
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 |
|---|---|---|---|---|---|
| ΔcH°liquid | -1883.2 ± 8.4 | kJ/mol | Ccb | Smith, Bjellerup, et al., 1953 | Reanalyzed by Cox and Pilcher, 1970, Original value = -1879. ± 8. kJ/mol; ALS |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 154.4 | 298. | Kurbatov, 1948 | T = 11 to 156°C, mean Cp three temperatures.; DH |
Reaction thermochemistry data
Go To: Top, Condensed phase 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 by: 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
2 +
=
+ 2
By formula: 2H2 + C3H6Cl2 = C3H8 + 2HCl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -126.5 ± 1.1 | kJ/mol | Chyd | Lacher, Amador, et al., 1967 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -130.60 ± 0.54 kJ/mol; At 250 C |
=
+
By formula: C3H6Cl2 = C3H5Cl + HCl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 71.2 | kJ/mol | Eqk | Levanova, Rodova, et al., 1983 | liquid phase; Flow reactor |
2 =
+
By formula: 2C3H6BrCl = C3H6Br2 + C3H6Cl2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 9.2 | kJ/mol | Eqk | Levanova, Rodova, et al., 1983 | liquid phase; Flow reactor |
=
+
By formula: C3H6Cl2 = C3H5Cl + HCl
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 53.3 | kJ/mol | Eqk | Levanova, Rodova, et al., 1983 | gas phase; Flow reactor |
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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 10.8 ± 0.1 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.73 | PE | Baker, Betteridge, et al., 1971 | LLK |
| 10.73 | PE | Baker, Betteridge, et al., 1971 | LLK |
| 10.87 ± 0.05 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
| 11.06 | PE | Baker, Betteridge, et al., 1971 | Vertical value; LLK |
References
Go To: Top, Condensed phase thermochemistry 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.
Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H.,
Heats of combustion of organic chloro compounds determined by the "quartz wool" method,
Acta Chem. Scand., 1953, 7, 65. [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]
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]
Lacher, Amador, et al., 1967
Lacher, J.R.; Amador, A.; Park, J.D.,
Reaction heats of organic compounds. Part 5.-Heats of hydrogenation of dichloromethane, 1,1- and 1,2-dichloroethane and 1,2-dichloropropane,
Trans. Faraday Soc., 1967, 63, 1608-1611. [all data]
Levanova, Rodova, et al., 1983
Levanova, S.V.; Rodova, R.M.; Tereshkina, T.P.; Zabrodina, T.I.,
Thermocatalytic reactions of bromochloropropanes,
Russ. J. Phys. Chem. (Engl. Transl.), 1983, 57, 1142-1146. [all data]
Baker, Betteridge, et al., 1971
Baker, A.D.; Betteridge, D.; Kemp, N.R.; Kirby, R.E.,
Application of photoelectron spectrometry to pesticide analysis. II.Photoelectron spectra of hydroxy-, and halo-alkanes and halohydrins,
Anal. Chem., 1971, 43, 375. [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]
Notes
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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