- InChI
- InChI=1S/C22H14F6O3/c23-21(24,25)15-6-11-19(22(26,27)28)18(12-15)20(29)31-17-9-7-16(8-10-17)30-13-14-4-2-1-3-5-14/h1-12H,13H2
- InChI Key
- MITDMBOEOCDKCI-UHFFFAOYSA-N
- Formula
- C22H14F6O3
- SMILES
-
O=C(Oc1ccc(OCc2ccccc2)cc1)c1cc
(C(F)(F)F)ccc1C(F)(F)F - Molecular Weight1
- 440.34
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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.
- 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 | 0.8699 | Relay (1.0) Calculated Property | |
| ΔfG° | -1059.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1465.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.522 | Crippen Calculated Property | |
| McVol | 273.490 | ml/mol | McGowan Calculated Property |
| Pc | 1496.51 | kPa | Joback Calculated Property |
| Inp | 2480.00 | NIST | |
| Tboil | 690.12 | K | Relay (1.0) Calculated Property |
| Tc | 955.92 | K | Relay (1.0) Calculated Property |
| Tfus | 380.93 | K | Relay (1.0) Calculated Property |
| Vc | 1.009 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [827.98; 883.83] | J/mol×K | [885.61; 1106.36] | 
|
| Cp,gas | 827.98 | J/mol×K | 885.61 | Joback Calculated Property |
| Cp,gas | 839.73 | J/mol×K | 922.40 | Joback Calculated Property |
| Cp,gas | 850.37 | J/mol×K | 959.19 | Joback Calculated Property |
| Cp,gas | 860.02 | J/mol×K | 995.98 | Joback Calculated Property |
| Cp,gas | 868.74 | J/mol×K | 1032.78 | Joback Calculated Property |
| Cp,gas | 876.65 | J/mol×K | 1069.57 | Joback Calculated Property |
| Cp,gas | 883.83 | J/mol×K | 1106.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,5-Ditrifluoromethylbenzoic acid, 4-benzyloxyphenyl ester.
Sources
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