- InChI
- InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
- InChI Key
- YNJBWRMUSHSURL-UHFFFAOYSA-N
- Formula
- C2HCl3O2
- SMILES
- O=C(O)C(Cl)(Cl)Cl
- Molecular Weight1
- 163.39
- CAS
- 76-03-9
- Other Names
-
- Acetic acid, trichloro-
- Aceto-Caustin
- Amchem Grass Killer
- Trichloroethanoic acid
- TCA
- CCl3COOH
- Acide trichloracetique
- Acido tricloroacetico
- Trichloorazijnzuur
- Trichloracetic acid
- Trichloressigsaeure
- Konesta
- Kyselina trichloroctova
- UN 1839
- TKhUK
- TKhU
- Acetic acid, 2,2,2-trichloro-
- NSC 215204
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 770.00 | kJ/mol | NIST |
| BasG | 739.10 | kJ/mol | NIST |
| ΔcH°solid | [-497.50; -490.80] | kJ/mol |
|
| ΔcH°solid | -497.50 ± 8.40 | kJ/mol | NIST |
| ΔcH°solid | -490.80 | kJ/mol | NIST |
| ΔfH°gas | -433.67 | kJ/mol | NIST |
| ΔfusH° | 16.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.43 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.441 | Crippen Calculated Property | |
| McVol | 83.200 | ml/mol | McGowan Calculated Property |
| Inp | 1390.00 | NIST | |
| Tboil | [468.35; 470.70] | K |
|
| Tboil | 469.20 | K | NIST |
| Tboil | 470.70 | K | NIST |
| Tboil | 468.35 ± 0.50 | K | NIST |
| Tfus | [332.00; 332.31] | K |
|
| Tfus | 332.31 ± 0.07 | K | NIST |
| Tfus | 332.00 ± 1.50 | K | NIST |
| Tfus | 332.25 ± 0.10 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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 |
|---|---|---|---|---|
| Cp,gas | [135.05; 151.34] | J/mol×K | [499.93; 731.50] |
|
| Cp,gas | 135.05 | J/mol×K | 499.93 | Joback Calculated Property |
| Cp,gas | 138.83 | J/mol×K | 538.52 | Joback Calculated Property |
| Cp,gas | 142.13 | J/mol×K | 577.12 | Joback Calculated Property |
| Cp,gas | 144.98 | J/mol×K | 615.71 | Joback Calculated Property |
| Cp,gas | 147.43 | J/mol×K | 654.31 | Joback Calculated Property |
| Cp,gas | 149.53 | J/mol×K | 692.90 | Joback Calculated Property |
| Cp,gas | 151.34 | J/mol×K | 731.50 | Joback Calculated Property |
| Cp,solid | 314.00 | J/mol×K | 304.50 | NIST |
| η | [0.0004206; 0.0018737] | Pa×s | [365.08; 499.93] |
|
| η | 0.0018737 | Pa×s | 365.08 | Joback Calculated Property |
| η | 0.0013590 | Pa×s | 387.56 | Joback Calculated Property |
| η | 0.0010209 | Pa×s | 410.03 | Joback Calculated Property |
| η | 0.0007901 | Pa×s | 432.50 | Joback Calculated Property |
| η | 0.0006272 | Pa×s | 454.98 | Joback Calculated Property |
| η | 0.0005088 | Pa×s | 477.46 | Joback Calculated Property |
| η | 0.0004206 | Pa×s | 499.93 | Joback Calculated Property |
| ΔfusH | [5.88; 5.90] | kJ/mol | [330.70; 332.25] |
|
| ΔfusH | 5.88 | kJ/mol | 330.70 | NIST |
| ΔfusH | 5.88 | kJ/mol | 330.70 | NIST |
| ΔfusH | 5.90 | kJ/mol | 332.25 | NIST |
| ΔvapH | [57.20; 65.00] | kJ/mol | [399.50; 427.50] |
|
| ΔvapH | 65.00 | kJ/mol | 399.50 | NIST |
| ΔvapH | 57.20 | kJ/mol | 427.50 | NIST |
| ΔfusS | 17.75 | J/mol×K | 332.25 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 414.70 | K | 3.30 | NIST |
Similar Compounds
Find more compounds similar to Trichloroacetic Acid.
Sources
- Cheméo Relay (1.0)
- 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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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