- InChI
- InChI=1S/C2Cl3N/c3-2(4,5)1-6
- InChI Key
- DRUIESSIVFYOMK-UHFFFAOYSA-N
- Formula
- C2Cl3N
- SMILES
- N#CC(Cl)(Cl)Cl
- Molecular Weight1
- 144.39
- CAS
- 545-06-2
- Other Names
-
- 2,2,2-trichloroacetonitrile
- Acetonitrile, 2,2,2-trichloro-
- CCl3CN
- Cyanotrichloromethane
- NSC 66405
- Nitrile trichloracetique
- Trichlor-acetonitril
- Trichlormethylkyanid
- Trichloroacetonitrile
- Trichloroethanenitrile
- Trichloromethyl cyanide
- Trichloromethylnitrile
- Trichlouracetonitril
- Tritox
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfusH° : Enthalpy of fusion 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point 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 |
|---|---|---|---|
| PAff | 723.20 | kJ/mol | NIST |
| BasG | 692.60 | kJ/mol | NIST |
| EA | 0.30 ± 0.20 | eV | NIST |
| ΔfusH° | 7.62 | kJ/mol | Joback Calculated Property |
| IE | [11.89; 11.96] | eV |
|
| IE | 11.89 | eV | NIST |
| IE | 11.96 | eV | NIST |
| log10WS | [-2.17; -2.17] |
|
|
| log10WS | -2.17 | Aq. Solubility Prediction | |
| log10WS | -2.17 | Estimated Solubility | |
| logPoct/wat | 1.880 | Crippen Calculated Property | |
| McVol | 77.140 | ml/mol | McGowan Calculated Property |
| Inp | [662.00; 668.00] |
|
|
| Inp | 662.00 | NIST | |
| Inp | 668.00 | NIST | |
| Inp | 662.00 | NIST | |
| Inp | 668.00 | NIST | |
| Tboil | [356.70; 357.00] | K |
|
| Tboil | 357.00 ± 2.00 | K | NIST |
| Tboil | 356.70 | K | NIST |
| Tfus | 230.48 | K | Aq. Solubility Prediction |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, 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 |
|---|---|---|---|---|
| ΔvapH | [34.70; 35.10] | kJ/mol | [322.50; 323.00] |
|
| ΔvapH | 34.70 | kJ/mol | 322.50 | NIST |
| ΔvapH | 35.10 | kJ/mol | 323.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [88.04; 125.27] | 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 | 3.22700e+01 | |||
| Coefficient B | 2.74800e-01 | |||
| Coefficient C | -2.87000e-04 | |||
| Coefficient D | 1.05200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 88.04 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 98.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 106.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 112.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 116.38 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 119.41 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 121.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 122.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 124.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 125.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.00; 202.66] | kPa | [257.15; 382.67] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47887e+01 | |||
| Coefficient B | -3.31205e+03 | |||
| Coefficient C | -3.31930e+01 | |||
| Temperature range, min. | 257.15 | |||
| Temperature range, max. | 382.67 | |||
| Pvap | 1.00 | kPa | 257.15 | Calculated Property |
| Pvap | 2.38 | kPa | 271.10 | Calculated Property |
| Pvap | 5.14 | kPa | 285.04 | Calculated Property |
| Pvap | 10.26 | kPa | 298.99 | Calculated Property |
| Pvap | 19.09 | kPa | 312.94 | Calculated Property |
| Pvap | 33.49 | kPa | 326.88 | Calculated Property |
| Pvap | 55.85 | kPa | 340.83 | Calculated Property |
| Pvap | 89.08 | kPa | 354.78 | Calculated Property |
| Pvap | 136.68 | kPa | 368.72 | Calculated Property |
| Pvap | 202.66 | kPa | 382.67 | Calculated Property |
| Pvap | [6.44; 94.24] | kPa | [289.90; 356.60] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.22509e+01 | |||
| Coefficient B | -1.98941e+03 | |||
| Coefficient C | -9.84040e+01 | |||
| Reference | Davies and Jenkin, 1954, 2 | |||
| Temperature range, min. | 289.90 | |||
| Temperature range, max. | 356.60 | |||
| Pvap | 6.44 | kPa | 289.90 | Calculated Property |
| Pvap | 9.48 | kPa | 297.31 | Calculated Property |
| Pvap | 13.58 | kPa | 304.72 | Calculated Property |
| Pvap | 18.97 | kPa | 312.13 | Calculated Property |
| Pvap | 25.91 | kPa | 319.54 | Calculated Property |
| Pvap | 34.69 | kPa | 326.96 | Calculated Property |
| Pvap | 45.60 | kPa | 334.37 | Calculated Property |
| Pvap | 58.95 | kPa | 341.78 | Calculated Property |
| Pvap | 75.05 | kPa | 349.19 | Calculated Property |
| Pvap | 94.24 | kPa | 356.60 | Calculated Property |
| Pvap | [6.44; 94.24] | kPa | [289.90; 356.60] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.22509e+01 | |||
| Coefficient B | -1.98941e+03 | |||
| Coefficient C | -9.84040e+01 | |||
| Reference | Davies and Jenkin, 1954 | |||
| Temperature range, min. | 289.90 | |||
| Temperature range, max. | 356.60 | |||
| Pvap | 6.44 | kPa | 289.90 | Calculated Property |
| Pvap | 9.48 | kPa | 297.31 | Calculated Property |
| Pvap | 13.58 | kPa | 304.72 | Calculated Property |
| Pvap | 18.97 | kPa | 312.13 | Calculated Property |
| Pvap | 25.91 | kPa | 319.54 | Calculated Property |
| Pvap | 34.69 | kPa | 326.96 | Calculated Property |
| Pvap | 45.60 | kPa | 334.37 | Calculated Property |
| Pvap | 58.95 | kPa | 341.78 | Calculated Property |
| Pvap | 75.05 | kPa | 349.19 | Calculated Property |
| Pvap | 94.24 | kPa | 356.60 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetonitrile, trichloro-.
Sources
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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