- InChI
- InChI=1S/C16H13Cl3O4/c17-16(18,19)11-22-15(20)23-14-8-6-13(7-9-14)21-10-12-4-2-1-3-5-12/h1-9H,10-11H2
- InChI Key
- APNMBQJHVZLHMO-UHFFFAOYSA-N
- Formula
- C16H13Cl3O4
- SMILES
-
O=C(OCC(Cl)(Cl)Cl)Oc1ccc(OCc2c
cccc2)cc1 - Molecular Weight1
- 375.63
- 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.
- 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 | -527.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.151 | Crippen Calculated Property | |
| McVol | 244.680 | ml/mol | McGowan Calculated Property |
| Inp | [2641.00; 2641.00] |
|
|
| Inp | 2641.00 | NIST | |
| Inp | 2641.00 | NIST | |
| Tboil | 668.04 | K | Relay (1.0) Calculated Property |
| Tfus | 370.65 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [318.84; 676.08] | 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 | 2.54420e+01 | |||
| Coefficient B | 1.27150e+00 | |||
| Coefficient C | -7.58360e-04 | |||
| Coefficient D | 1.37500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 318.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 386.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 446.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 498.11 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 543.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 581.29 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 613.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 639.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 660.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 676.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003840; 0.0000517] | Pa×s | [514.41; 756.69] |
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 | -1.41264e+01 | |||
| Coefficient B | 3.22098e+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. | 514.41 | |||
| Temperature range, max. | 756.69 | |||
| η | 0.0003840 | Pa×s | 514.41 | Calculated Property |
| η | 0.0002813 | Pa×s | 541.33 | Calculated Property |
| η | 0.0002122 | Pa×s | 568.25 | Calculated Property |
| η | 0.0001642 | Pa×s | 595.17 | Calculated Property |
| η | 0.0001299 | Pa×s | 622.09 | Calculated Property |
| η | 0.0001048 | Pa×s | 649.01 | Calculated Property |
| η | 0.0000860 | Pa×s | 675.93 | Calculated Property |
| η | 0.0000717 | Pa×s | 702.85 | Calculated Property |
| η | 0.0000605 | Pa×s | 729.77 | Calculated Property |
| η | 0.0000517 | Pa×s | 756.69 | Calculated Property |
Similar Compounds
Find more compounds similar to Carbonic acid, 2,2,2-trichloroethyl 4-benzyloxyphenyl 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
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