- InChI
- InChI=1S/C10H7F3O4/c1-16-7-4-2-3-6(5-7)8(14)17-9(15)10(11,12)13/h2-5H,1H3
- InChI Key
- PFWPOZVEUZVDOJ-UHFFFAOYSA-N
- Formula
- C10H7F3O4
- SMILES
-
COc1cccc(C(=O)OC(=O)C(F)(F)F)c
1 - Molecular Weight1
- 248.16
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1188.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.941 | Crippen Calculated Property | |
| McVol | 148.190 | ml/mol | McGowan Calculated Property |
| Pc | 2693.00 | kPa | Joback Calculated Property |
| Inp | [1254.00; 1254.00] |
|
|
| Inp | 1254.00 | NIST | |
| Inp | 1254.00 | NIST | |
| Tboil | 512.93 | K | Relay (1.0) Calculated Property |
| Tc | 683.98 | K | Relay (1.0) Calculated Property |
| Tfus | 282.23 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [218.72; 451.98] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.62600e+01 | |||
| Coefficient B | 8.30620e-01 | |||
| Coefficient C | -4.81060e-04 | |||
| Coefficient D | 7.61600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 218.72 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 263.28 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 302.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 336.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 366.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 391.71 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 412.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 429.40 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 442.46 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 451.98 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methoxybenzoic trifluoroacetic anhydride.
Sources
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