- InChI
- InChI=1S/C9H6F4O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3
- InChI Key
- NLARJSCTWHCNMQ-UHFFFAOYSA-N
- Formula
- C9H6F4O2
- SMILES
- COC(=O)c1ccc(C(F)(F)F)c(F)c1
- Molecular Weight1
- 222.14
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -892.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1053.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.82 | kJ/mol | Joback Calculated Property |
| log10WS | -3.15 | Crippen Calculated Property | |
| logPoct/wat | 2.631 | Crippen Calculated Property | |
| McVol | 128.430 | ml/mol | McGowan Calculated Property |
| Pc | 2781.78 | kPa | Joback Calculated Property |
| Inp | 1101.00 | NIST | |
| Tboil | 512.10 | K | Joback Calculated Property |
| Tc | 701.72 | K | Joback Calculated Property |
| Tfus | 319.59 | K | Joback Calculated Property |
| Vc | 0.516 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [292.78; 346.86] | J/mol×K | [512.10; 701.72] | 
|
| Cp,gas | 292.78 | J/mol×K | 512.10 | Joback Calculated Property |
| Cp,gas | 303.25 | J/mol×K | 543.70 | Joback Calculated Property |
| Cp,gas | 313.11 | J/mol×K | 575.31 | Joback Calculated Property |
| Cp,gas | 322.38 | J/mol×K | 606.91 | Joback Calculated Property |
| Cp,gas | 331.08 | J/mol×K | 638.51 | Joback Calculated Property |
| Cp,gas | 339.24 | J/mol×K | 670.11 | Joback Calculated Property |
| Cp,gas | 346.86 | J/mol×K | 701.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Fluoro-4-trifluoromethylbenzoic acid, methyl ester.
Sources
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