- InChI
- InChI=1S/C11H6F6O4/c1-5-3-2-4-6(20-8(18)10(12,13)14)7(5)21-9(19)11(15,16)17/h2-4H,1H3
- InChI Key
- DHLFFAPMPMJESG-UHFFFAOYSA-N
- Formula
- C11H6F6O4
- SMILES
-
Cc1cccc(OC(=O)C(F)(F)F)c1OC(=O
)C(F)(F)F - Molecular Weight1
- 316.15
- CAS
- 25854-50-6
- 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).
- 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 |
|---|---|---|---|
| ω | 0.5975 | Relay (1.0) Calculated Property | |
| ΔfG° | -1496.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1800.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.930 | Crippen Calculated Property | |
| McVol | 167.590 | ml/mol | McGowan Calculated Property |
| Pc | 2239.76 | kPa | Joback Calculated Property |
| Inp | [1065.00; 1065.00] |
|
|
| Inp | 1065.00 | NIST | |
| Inp | 1065.00 | NIST | |
| Tboil | 465.64 | K | Relay (1.0) Calculated Property |
| Tc | 668.25 | K | Relay (1.0) Calculated Property |
| Tfus | 314.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.630 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [441.58; 492.49] | J/mol×K | [629.46; 815.20] |
|
| Cp,gas | 441.58 | J/mol×K | 629.46 | Joback Calculated Property |
| Cp,gas | 451.74 | J/mol×K | 660.42 | Joback Calculated Property |
| Cp,gas | 461.19 | J/mol×K | 691.37 | Joback Calculated Property |
| Cp,gas | 469.97 | J/mol×K | 722.33 | Joback Calculated Property |
| Cp,gas | 478.09 | J/mol×K | 753.28 | Joback Calculated Property |
| Cp,gas | 485.59 | J/mol×K | 784.24 | Joback Calculated Property |
| Cp,gas | 492.49 | J/mol×K | 815.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methylcatechol, bis(trifluoroacetate).
Sources
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