- InChI
- InChI=1S/C9H5F3O4/c10-9(11,12)8(15)16-6-3-1-5(2-4-6)7(13)14/h1-4H,(H,13,14)
- InChI Key
- KUTXBLATXSIYPZ-UHFFFAOYSA-N
- Formula
- C9H5F3O4
- SMILES
- O=C(O)c1ccc(OC(=O)C(F)(F)F)cc1
- Molecular Weight1
- 234.13
- CAS
- 69745-79-5
- 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° | -953.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1110.72 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.40 | kJ/mol | Joback Calculated Property |
| log10WS | -2.51 | Crippen Calculated Property | |
| logPoct/wat | 1.853 | Crippen Calculated Property | |
| McVol | 134.100 | ml/mol | McGowan Calculated Property |
| Pc | 3538.87 | kPa | Joback Calculated Property |
| Inp | [1318.00; 1318.00] |
|
|
| Inp | 1318.00 | NIST | |
| Inp | 1318.00 | NIST | |
| Tboil | 653.90 | K | Joback Calculated Property |
| Tc | 848.20 | K | Joback Calculated Property |
| Tfus | 417.23 | K | Joback Calculated Property |
| Vc | 0.523 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [341.43; 381.00] | J/mol×K | [653.90; 848.20] |
|
| Cp,gas | 341.43 | J/mol×K | 653.90 | Joback Calculated Property |
| Cp,gas | 349.42 | J/mol×K | 686.28 | Joback Calculated Property |
| Cp,gas | 356.82 | J/mol×K | 718.67 | Joback Calculated Property |
| Cp,gas | 363.65 | J/mol×K | 751.05 | Joback Calculated Property |
| Cp,gas | 369.94 | J/mol×K | 783.43 | Joback Calculated Property |
| Cp,gas | 375.72 | J/mol×K | 815.82 | Joback Calculated Property |
| Cp,gas | 381.00 | J/mol×K | 848.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-(trifluoroacetyloxy)-.
Sources
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