- InChI
- InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
- InChI Key
- RNFNDJAIBTYOQL-UHFFFAOYSA-N
- Formula
- C2H3Cl3O2
- SMILES
- OC(O)C(Cl)(Cl)Cl
- Molecular Weight1
- 165.40
- CAS
- 302-17-0
- Other Names
-
- 1,1,1-Trichloro-2,2-dihydroxyethane
- 1,1,1-Trichloro-2,2-ethanediol
- 1,1-Ethanediol, 2,2,2-trichloro-
- 2,2,2-Trichloro-1,1-ethanediol
- 2,2,2-trichloroethane-1,1-diol
- Aquachloral
- Bi 3411
- Chloradorm
- Chloral monohydrate
- Chloraldurat
- Cohidrate
- Dormal
- Escre
- Felsules
- Hydral
- Hydrate de chloral
- Hynos
- Kessodrate
- Lorinal
- Lycoral
- NSC 3210
- Noctec
- Nortec
- Nycoton
- Nycton
- Oradrate
- Phaldrone
- Rectules
- SK-Chloral hydrate
- Somni Sed
- Somnos
- Sontec
- Tosyl
- Trawotox
- Trichloracetaldehyd-hydrat
- Trichloroacetaldehyde hydrate
- Trichloroacetaldehyde monohydrate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -343.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -491.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.36 | eV | Relay (1.0) Calculated Property |
| log10WS | [0.72; 1.70] |
|
|
| log10WS | 0.72 | Aq. Solubility Prediction | |
| log10WS | 1.70 | Rytting (2005) | |
| logPoct/wat | 0.667 | Crippen Calculated Property | |
| McVol | 87.500 | ml/mol | McGowan Calculated Property |
| Pc | 5827.17 | kPa | Joback Calculated Property |
| Inp | [695.00; 705.00] |
|
|
| Inp | 698.00 | NIST | |
| Inp | 698.00 | NIST | |
| Inp | 705.00 | NIST | |
| Inp | 695.00 | NIST | |
| Tboil | 453.52 | K | Relay (1.0) Calculated Property |
| Tc | 691.39 | K | Relay (1.0) Calculated Property |
| Tfus | [330.00; 349.00] | K |
|
| Tfus | 349.00 ± 3.00 | K | NIST |
| Tfus | 330.00 ± 15.00 | K | NIST |
Cheméo can also estimate Critical Volume, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 50.90 | kJ/mol | 291.00 | NIST |
| ΔvapH | [38.40; 51.50] | kJ/mol | [316.00; 347.50] |
|
| ΔvapH | 51.50 | kJ/mol | 316.00 | NIST |
| ΔvapH | 38.40 | kJ/mol | 324.00 | NIST |
| ΔvapH | 49.60 | kJ/mol | 347.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [111.35; 186.67] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.41700e+01 | |||
| Coefficient B | 4.13900e-01 | |||
| Coefficient C | -3.82000e-04 | |||
| Coefficient D | 1.30600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 111.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 128.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 142.61 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 153.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 162.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 169.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 175.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 179.64 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 183.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 186.67 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0146605; 0.0001385] | Pa×s | [339.50; 510.22] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.81556e+01 | |||
| Coefficient B | 4.73026e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 339.50 | |||
| Temperature range, max. | 510.22 | |||
| η | 0.0146605 | Pa×s | 339.50 | Calculated Property |
| η | 0.0070137 | Pa×s | 358.47 | Calculated Property |
| η | 0.0036135 | Pa×s | 377.44 | Calculated Property |
| η | 0.0019837 | Pa×s | 396.41 | Calculated Property |
| η | 0.0011503 | Pa×s | 415.38 | Calculated Property |
| η | 0.0006995 | Pa×s | 434.35 | Calculated Property |
| η | 0.0004435 | Pa×s | 453.32 | Calculated Property |
| η | 0.0002917 | Pa×s | 472.29 | Calculated Property |
| η | 0.0001981 | Pa×s | 491.25 | Calculated Property |
| η | 0.0001385 | Pa×s | 510.22 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 101.79] | kPa | [263.40; 369.30] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.01016e+01 | |||
| Coefficient B | -5.45101e+03 | |||
| Coefficient C | -1.71370e+01 | |||
| Reference | Stull, 1947 | |||
| Temperature range, min. | 263.40 | |||
| Temperature range, max. | 369.30 | |||
| Pvap | 0.13 | kPa | 263.40 | Calculated Property |
| Pvap | 0.36 | kPa | 275.17 | Calculated Property |
| Pvap | 0.90 | kPa | 286.93 | Calculated Property |
| Pvap | 2.10 | kPa | 298.70 | Calculated Property |
| Pvap | 4.56 | kPa | 310.47 | Calculated Property |
| Pvap | 9.35 | kPa | 322.23 | Calculated Property |
| Pvap | 18.15 | kPa | 334.00 | Calculated Property |
| Pvap | 33.60 | kPa | 345.77 | Calculated Property |
| Pvap | 59.61 | kPa | 357.53 | Calculated Property |
| Pvap | 101.79 | kPa | 369.30 | Calculated Property |
Similar Compounds
Find more compounds similar to Chloral Hydrate.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
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