- InChI
- InChI=1S/C9H7Cl3O2/c10-9(11,12)6-14-8(13)7-4-2-1-3-5-7/h1-5H,6H2
- InChI Key
- WGXLSZQUOYSATB-UHFFFAOYSA-N
- Formula
- C9H7Cl3O2
- SMILES
- O=C(OCC(Cl)(Cl)Cl)c1ccccc1
- Molecular Weight1
- 253.51
- Other Names
-
- 2,2,2-Trichloroethyl benzoate
- Benzoic acid, 2,2,2-trichloroethyl ester
- Trichloroethyl benzoate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- Inp : Non-polar retention indices.
- I : 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 |
|---|---|---|---|
| ω | 0.4831 | Relay (1.0) Calculated Property | |
| ΔfG° | -206.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -329.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.214 | Crippen Calculated Property | |
| McVol | 158.070 | ml/mol | McGowan Calculated Property |
| Pc | 2960.12 | kPa | Joback Calculated Property |
| Inp | [1523.00; 1552.00] |
|
|
| Inp | 1530.00 | NIST | |
| Inp | 1533.00 | NIST | |
| Inp | 1551.00 | NIST | |
| Inp | 1526.00 | NIST | |
| Inp | 1536.00 | NIST | |
| Inp | 1552.00 | NIST | |
| Inp | 1542.00 | NIST | |
| Inp | 1528.00 | NIST | |
| Inp | 1531.00 | NIST | |
| Inp | 1523.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Inp | 1542.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Inp | 1552.00 | NIST | |
| I | [2159.00; 2239.00] |
|
|
| I | 2199.00 | NIST | |
| I | 2205.00 | NIST | |
| I | 2239.00 | NIST | |
| I | 2159.00 | NIST | |
| I | 2199.00 | NIST | |
| I | 2159.00 | NIST | |
| Tboil | 556.56 | K | Relay (1.0) Calculated Property |
| Tc | 781.05 | K | Relay (1.0) Calculated Property |
| Tfus | 353.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.549 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [194.24; 399.51] | 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 | 4.11000e-01 | |||
| Coefficient B | 8.71300e-01 | |||
| Coefficient C | -6.35400e-04 | |||
| Coefficient D | 1.63200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 194.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 236.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 272.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 303.01 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 328.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 349.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 366.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 380.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 391.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 399.51 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0026536; 0.0001849] | Pa×s | [352.12; 588.45] |
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 | -1.25646e+01 | |||
| Coefficient B | 2.33552e+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. | 352.12 | |||
| Temperature range, max. | 588.45 | |||
| η | 0.0026536 | Pa×s | 352.12 | Calculated Property |
| η | 0.0016747 | Pa×s | 378.38 | Calculated Property |
| η | 0.0011219 | Pa×s | 404.64 | Calculated Property |
| η | 0.0007892 | Pa×s | 430.90 | Calculated Property |
| η | 0.0005781 | Pa×s | 457.16 | Calculated Property |
| η | 0.0004380 | Pa×s | 483.41 | Calculated Property |
| η | 0.0003415 | Pa×s | 509.67 | Calculated Property |
| η | 0.0002728 | Pa×s | 535.93 | Calculated Property |
| η | 0.0002226 | Pa×s | 562.19 | Calculated Property |
| η | 0.0001849 | Pa×s | 588.45 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethanol, 2,2,2-trichloro-, benzoate.
Sources
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