- 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).
- 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).
- 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).
- Vc : Critical Volume (m3/kmol).
- 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 |
| ΔfG° | 66.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 24.30 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 7.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.38 | 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. Sol... | |
| log10WS | -2.17 | Estimat... | |
| logPoct/wat | 1.880 | Crippen Calculated Property | |
| McVol | 77.140 | ml/mol | McGowan Calculated Property |
| Pc | 4288.66 | kPa | Joback 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 |
| Tc | 690.30 | K | Joback Calculated Property |
| Tfus | 230.48 | K | Aq. Sol... |
| Vc | 0.309 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [107.90; 119.81] | J/mol×K | [456.30; 690.30] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 108 110 112 114 116 118 120 500 550 600 650 | ||||
| Cp,gas | 107.90 | J/mol×K | 456.30 | Joback Calculated Property |
| Cp,gas | 110.75 | J/mol×K | 495.30 | Joback Calculated Property |
| Cp,gas | 113.21 | J/mol×K | 534.30 | Joback Calculated Property |
| Cp,gas | 115.31 | J/mol×K | 573.30 | Joback Calculated Property |
| Cp,gas | 117.08 | J/mol×K | 612.30 | Joback Calculated Property |
| Cp,gas | 118.57 | J/mol×K | 651.30 | Joback Calculated Property |
| Cp,gas | 119.81 | J/mol×K | 690.30 | Joback Calculated Property |
| 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 |
|---|---|---|---|---|
| Pvap | [1.00; 202.66] | kPa | [257.15; 382.67] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 300 350 | ||||
| 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 |
Similar Compounds
Find more compounds similar to Acetonitrile, trichloro-.
Sources
- 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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