- InChI
- InChI=1S/C9H5F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)
- InChI Key
- WLTZCRCZDLLXQP-UHFFFAOYSA-N
- Formula
- C9H5F3O3
- SMILES
- O=C(O)c1ccc(C(=O)C(F)(F)F)cc1
- Molecular Weight1
- 218.13
- CAS
- 58808-59-6
- 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).
- 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 | 0.7129 | Relay (1.0) Calculated Property | |
| ΔfG° | -926.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1093.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.47 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.130 | Crippen Calculated Property | |
| McVol | 128.230 | ml/mol | McGowan Calculated Property |
| Pc | 3341.24 | kPa | Joback Calculated Property |
| Tboil | 524.35 | K | Relay (1.0) Calculated Property |
| Tc | 724.47 | K | Relay (1.0) Calculated Property |
| Tfus | 443.37 | K | Relay (1.0) Calculated Property |
| Vc | 0.462 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [322.22; 364.94] | J/mol×K | [631.14; 844.77] | 
|
| Cp,gas | 322.22 | J/mol×K | 631.14 | Joback Calculated Property |
| Cp,gas | 331.03 | J/mol×K | 666.75 | Joback Calculated Property |
| Cp,gas | 339.10 | J/mol×K | 702.35 | Joback Calculated Property |
| Cp,gas | 346.46 | J/mol×K | 737.96 | Joback Calculated Property |
| Cp,gas | 353.19 | J/mol×K | 773.56 | Joback Calculated Property |
| Cp,gas | 359.33 | J/mol×K | 809.17 | Joback Calculated Property |
| Cp,gas | 364.94 | J/mol×K | 844.77 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Trifluoroacetyl)benzoic acid.
Sources
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