1-Propanol, 2,3-dichloro-
- Formula: C3H6Cl2O
- Molecular weight: 128.985
- IUPAC Standard InChI: InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2
- IUPAC Standard InChIKey: ZXCYIJGIGSDJQQ-UHFFFAOYSA-N
- CAS Registry Number: 616-23-9
- 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: α,β-Dichlorohydrin; β-Dichlorohydrin; Glycerol α,β-dichlorohydrin; 1,2-Dichloro-3-propanol; 2,3-Dichloro-1-propanol; 2,3-Dichloropropanol; 1,2-Dichloropropanol-3; Glyceryl dichlorohydrin; 2,3-dichloropropan-1-ol
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Gas 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -75.6 ± 1.1 | kcal/mol | Ccr | Bjellerup and Smith, 1954 | Heat of formation derived by Cox and Pilcher, 1970 |
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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -91.0 ± 0.4 | kcal/mol | Ccr | Bjellerup and Smith, 1954 | At 293 K |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -407.2 ± 0.3 | kcal/mol | Ccr | Bjellerup and Smith, 1954 | At 293 K |
| ΔcH°liquid | -411.797 | kcal/mol | Ccb | Smith and Schjdnberg, 1931 | Not corrected for CODATA value of ΔfH; Only two runs |
Phase change 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
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 | 456. | K | N/A | Lecat, 1927 | Uncertainty assigned by TRC = 1. K; TRC |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 11.6 | 399. | A | Stephenson and Malanowski, 1987 | Based on data from 384. to 419. K.; AC |
| 15.6 ± 1.0 | 293. | E | Bjellerup and Smith, 1954 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- LIQUID; PERKIN-ELMER; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% CCl4 FOR 2.5-7.5, 10% CS2 FOR 7.5-16 MICRON); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-1335, 10% CS2 FOR 1335-450 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY (ADJUSTED subtractcm-1only3600); 2 cm-1 resolution
Mass spectrum (electron ionization)
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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | NIST Mass Spectrometry Data Center, 1998. |
| NIST MS number | 291278 |
Gas Chromatography
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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 959. | Huang, Liang, et al., 1996 | 36. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 35. C; Tend: 240. C |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Bjellerup and Smith, 1954
Bjellerup, L.; Smith, L.,
Heats of combustion of some organic chloro-compounds,
Kgl. Fysiograph. Sallskap. Lund Forh., 1954, 24, 1-13. [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]
Smith and Schjdnberg, 1931
Smith, L.; Schjdnberg, E.,
Uber die Verbrennung von chlorhaltigen Substanzen in Berthelots Bombe,
Svensk Kemisk Tidskrift, 1931, 213-226. [all data]
Lecat, 1927
Lecat, M.,
New binary azeotropes: 7th list,
Ann. Soc. Sci. Bruxelles, Ser. B, 1927, 47, 108-14. [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]
Huang, Liang, et al., 1996
Huang, C.; Liang, H.; Han, S.,
The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry,
Chin. J. Chromatogr., 1996, 14, 6, 421-424. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point 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 ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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