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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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, IR Spectrum, 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 | -38.91 ± 0.29 | kcal/mol | Chyd | Lacher, Amador, et al., 1967 | Reanalyzed by Cox and Pilcher, 1970, Original value = -38.7 kcal/mol; At 250 C |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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:
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 |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compiled by: Coblentz Society, Inc.
- Not specified, most likely a prism, grating, or hybrid spectrometer.; (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)
- Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- LIQUID (NEAT); BAIRD (GRATING); 2 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1333, AND 10% IN CS2 FOR 1333-450 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [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, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
IE (evaluated) Recommended ionization energy ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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