Chloral Hydrate
- Formula: C2H3Cl3O2
- Molecular weight: 165.403
- IUPAC Standard InChI: InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
- IUPAC Standard InChIKey: RNFNDJAIBTYOQL-UHFFFAOYSA-N
- CAS Registry Number: 302-17-0
- 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: 1,1-Ethanediol, 2,2,2-trichloro-; Bi 3411; Chloral monohydrate; Chloraldurat; Dormal; Hydral; Lorinal; Noctec; Nycoton; Nycton; Phaldrone; Rectules; Somnos; Tosyl; Trawotox; Trichloroacetaldehyde hydrate; Trichloroacetaldehyde monohydrate; 1,1,1-Trichloro-2,2-dihydroxyethane; 2,2,2-Trichloro-1,1-ethanediol; Chloradorm; Cohidrate; Escre; Felsules; Hynos; Kessodrate; Lycoral; Oradrate; Somni Sed; Sontec; SK-Chloral hydrate; Trichloracetaldehyd-hydrat; Aquachloral; Hydrate de chloral; Nortec; 1,1,1-Trichloro-2,2-ethanediol; NSC 3210; 2,2,2-trichloroethane-1,1-diol
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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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tfus | 349. | K | N/A | Kofler and Sitte, 1950 | Uncertainty assigned by TRC = 3. K; with a "hot stage"; TRC |
| Tfus | 330. | K | N/A | Kofler and Sitte, 1950 | Uncertainty assigned by TRC = 15. K; under a microscope; TRC |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 9.18 | 324. | EB | Wiberg, Morgan, et al., 1994 | Based on data from 300. to 348. K.; AC |
| 11.9 | 340. | A | Stephenson and Malanowski, 1987 | Based on data from 325. to 370. K.; AC |
| 12.3 | 278. | N/A | Stull, 1947 | Based on data from 263. to 369. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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| Temperature (K) | A | B | C | Reference | Comment |
|---|---|---|---|---|---|
| 263.4 to 369.3 | 6.72430 | 2367.345 | -17.137 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 12.2 | 291. | A | Stull, 1947 | Based on data from 263. to 319. K.; AC |
Reaction thermochemistry data
Go To: Top, Phase change data, Gas Chromatography, 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
+
=
By formula: C2HCl3O + H2O = C2H3Cl3O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -12.37 ± 0.02 | kcal/mol | Cm | Wiberg, Morgan, et al., 1994 | liquid phase |
| ΔrH° | -12.222 ± 0.037 | kcal/mol | Eqk | Henke, Hadad, et al., 1993 | liquid phase; solvent: Acetone |
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, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-1 | 698. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
| Capillary | SPB-1 | 698. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
| Capillary | SPB-1 | 705. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
| Capillary | OV-1 | 695. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, Phase change data, Reaction thermochemistry data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kofler and Sitte, 1950
Kofler, L.; Sitte, H.,
Melting Point Determination of Substances with Melt with Decomposition,
Monatsh. Chem., 1950, 81, 619. [all data]
Wiberg, Morgan, et al., 1994
Wiberg, K.B.; Morgan, K.M.; Maltz, H.,
Thermochemistry of carbonyl reactions. 6. A study of hydration equilibria,
J. Am. Chem. Soc., 1994, 116, 11067-11077. [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]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Henke, Hadad, et al., 1993
Henke, S.L.; Hadad, C.M.; Morgan, K.M.; Wiberg, K.B.; Wasserman, H.H.,
A theorectical and experimental investigation of vicinal tricarbonyl systems and their hydrates,
J. Org. Chem., 1993, 58, 2830-2839. [all data]
Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D.,
Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
. [all data]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [all data]
Notes
Go To: Top, Phase change data, Reaction thermochemistry data, Gas Chromatography, References
- Symbols used in this document:
Tfus Fusion (melting) point ΔrH° Enthalpy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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