- InChI
- InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
- InChI Key
- QQHNNQCWKYFNAC-UHFFFAOYSA-N
- Formula
- C9H7F3O2
- SMILES
- COC(=O)c1cccc(C(F)(F)F)c1
- Molecular Weight1
- 204.15
- CAS
- 2557-13-3
- Other Names
-
- Benzoic acid, 3-(trifluoromethyl)-, methyl ester
- 4-CF3-C6H4-COOCH3
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- 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 |
|---|---|---|---|
| PAff | 826.60 | kJ/mol | NIST |
| BasG | 795.70 | kJ/mol | NIST |
| EA | [0.60; 0.62] | eV |
|
| EA | 0.62 ± 0.09 | eV | NIST |
| EA | 0.60 ± 0.09 | eV | NIST |
| ΔfG° | -687.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -845.91 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.98 | kJ/mol | Joback Calculated Property |
| log10WS | -2.82 | Crippen Calculated Property | |
| logPoct/wat | 2.492 | Crippen Calculated Property | |
| McVol | 126.660 | ml/mol | McGowan Calculated Property |
| Pc | 2966.57 | kPa | Joback Calculated Property |
| Tboil | 507.85 | K | Joback Calculated Property |
| Tc | 706.00 | K | Joback Calculated Property |
| Tfus | 306.48 | K | Joback Calculated Property |
| Vc | 0.498 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [284.63; 342.69] | J/mol×K | [507.85; 706.00] |
|
| Cp,gas | 284.63 | J/mol×K | 507.85 | Joback Calculated Property |
| Cp,gas | 295.99 | J/mol×K | 540.87 | Joback Calculated Property |
| Cp,gas | 306.64 | J/mol×K | 573.90 | Joback Calculated Property |
| Cp,gas | 316.61 | J/mol×K | 606.92 | Joback Calculated Property |
| Cp,gas | 325.92 | J/mol×K | 639.95 | Joback Calculated Property |
| Cp,gas | 334.60 | J/mol×K | 672.97 | Joback Calculated Property |
| Cp,gas | 342.69 | J/mol×K | 706.00 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 3-trifluoromethylbenzoate.
Sources
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