- InChI
- InChI=1S/C8H5Cl3O2/c1-4(12)13-5-2-6(9)8(11)7(10)3-5/h2-3H,1H3
- InChI Key
- XVARLELSNCXVLM-UHFFFAOYSA-N
- Formula
- C8H5Cl3O2
- SMILES
- CC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1
- Molecular Weight1
- 239.48
- CAS
- 59190-61-3
- Other Names
-
- Acetic acid, 3,4,5-trichlorophenyl ester
- Cp,gas : Ideal gas 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -376.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.572 | Crippen Calculated Property | |
| McVol | 143.980 | ml/mol | McGowan Calculated Property |
| Inp | [1543.00; 1569.00] |
|
|
| Inp | 1543.00 | NIST | |
| Inp | 1543.00 | NIST | |
| Inp | 1569.00 | NIST | |
| I | 2215.00 | NIST | |
| Tboil | 550.14 | K | Relay (1.0) Calculated Property |
| Tfus | 334.10 | K | Relay (1.0) Calculated Property |
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 | [276.81; 319.67] | J/mol×K | [594.77; 829.00] |
|
| Cp,gas | 276.81 | J/mol×K | 594.77 | Joback Calculated Property |
| Cp,gas | 285.47 | J/mol×K | 633.81 | Joback Calculated Property |
| Cp,gas | 293.52 | J/mol×K | 672.85 | Joback Calculated Property |
| Cp,gas | 300.96 | J/mol×K | 711.88 | Joback Calculated Property |
| Cp,gas | 307.80 | J/mol×K | 750.92 | Joback Calculated Property |
| Cp,gas | 314.03 | J/mol×K | 789.96 | Joback Calculated Property |
| Cp,gas | 319.67 | J/mol×K | 829.00 | Joback Calculated Property |
| η | [0.0002033; 0.0012383] | Pa×s | [375.99; 594.77] |
|
| η | 0.0012383 | Pa×s | 375.99 | Joback Calculated Property |
| η | 0.0008021 | Pa×s | 412.45 | Joback Calculated Property |
| η | 0.0005575 | Pa×s | 448.92 | Joback Calculated Property |
| η | 0.0004093 | Pa×s | 485.38 | Joback Calculated Property |
| η | 0.0003137 | Pa×s | 521.84 | Joback Calculated Property |
| η | 0.0002490 | Pa×s | 558.31 | Joback Calculated Property |
| η | 0.0002033 | Pa×s | 594.77 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 3,4,5-trichloro-, acetate.
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
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