- InChI
- InChI=1S/C10H7F3O4/c1-16-8-4-6(5-14)2-3-7(8)17-9(15)10(11,12)13/h2-5H,1H3
- InChI Key
- CZRDEKBEQVBOMB-UHFFFAOYSA-N
- Formula
- C10H7F3O4
- SMILES
- COc1cc(C=O)ccc1OC(=O)C(F)(F)F
- Molecular Weight1
- 248.16
- 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° | -893.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1095.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.99 | kJ/mol | Joback Calculated Property |
| log10WS | -2.81 | Crippen Calculated Property | |
| logPoct/wat | 1.975 | Crippen Calculated Property | |
| McVol | 148.190 | ml/mol | McGowan Calculated Property |
| Pc | 2799.47 | kPa | Joback Calculated Property |
| Inp | [1314.00; 1314.00] |
|
|
| Inp | 1314.00 | NIST | |
| Inp | 1314.00 | NIST | |
| Tboil | 606.79 | K | Joback Calculated Property |
| Tc | 805.18 | K | Joback Calculated Property |
| Tfus | 394.50 | K | Joback Calculated Property |
| Vc | 0.590 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [367.06; 419.26] | J/mol×K | [606.79; 805.18] |
|
| Cp,gas | 367.06 | J/mol×K | 606.79 | Joback Calculated Property |
| Cp,gas | 377.32 | J/mol×K | 639.86 | Joback Calculated Property |
| Cp,gas | 386.94 | J/mol×K | 672.92 | Joback Calculated Property |
| Cp,gas | 395.93 | J/mol×K | 705.99 | Joback Calculated Property |
| Cp,gas | 404.31 | J/mol×K | 739.05 | Joback Calculated Property |
| Cp,gas | 412.08 | J/mol×K | 772.12 | Joback Calculated Property |
| Cp,gas | 419.26 | J/mol×K | 805.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Vanillin, trifluoroacetate.
Sources
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