- InChI
- InChI=1S/C11H11Cl3O3/c1-6(2)5-16-11(15)17-10-8(13)3-7(12)4-9(10)14/h3-4,6H,5H2,1-2H3
- InChI Key
- UDQGCNQSIVYSON-UHFFFAOYSA-N
- Formula
- C11H11Cl3O3
- SMILES
-
CC(C)COC(=O)Oc1c(Cl)cc(Cl)cc1C
l - Molecular Weight1
- 297.56
- Other Names
-
- 2,4,6-Trichlorophenol, isoBOC
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -571.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.20 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.818 | Crippen Calculated Property | |
| McVol | 192.120 | ml/mol | McGowan Calculated Property |
| Inp | 1771.00 | NIST | |
| Tboil | 551.27 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [260.87; 511.14] | 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 | 8.97810e+01 | |||
| Coefficient B | 6.99740e-01 | |||
| Coefficient C | -2.63480e-04 | |||
| Coefficient D | -1.49000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 260.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 303.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 342.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 378.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 410.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 438.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 462.22 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 482.47 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 498.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 511.14 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0008969; 0.0001358] | Pa×s | [417.03; 635.62] |
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 | -1.25064e+01 | |||
| Coefficient B | 2.28943e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 417.03 | |||
| Temperature range, max. | 635.62 | |||
| η | 0.0008969 | Pa×s | 417.03 | Calculated Property |
| η | 0.0006630 | Pa×s | 441.32 | Calculated Property |
| η | 0.0005058 | Pa×s | 465.61 | Calculated Property |
| η | 0.0003964 | Pa×s | 489.89 | Calculated Property |
| η | 0.0003179 | Pa×s | 514.18 | Calculated Property |
| η | 0.0002600 | Pa×s | 538.47 | Calculated Property |
| η | 0.0002165 | Pa×s | 562.76 | Calculated Property |
| η | 0.0001829 | Pa×s | 587.05 | Calculated Property |
| η | 0.0001567 | Pa×s | 611.34 | Calculated Property |
| η | 0.0001358 | Pa×s | 635.62 | Calculated Property |
Similar Compounds
Find more compounds similar to Carbonic acid, 2,4,6-trichlorophenyl isobutyl ester.
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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