- InChI
- InChI=1S/C13H8F6O6/c1-23-9(20)5-6-2-3-7(24-10(21)12(14,15)16)8(4-6)25-11(22)13(17,18)19/h2-4H,5H2,1H3
- InChI Key
- PUWAMYRSSMUUBH-UHFFFAOYSA-N
- Formula
- C13H8F6O6
- SMILES
-
COC(=O)Cc1ccc(OC(=O)C(F)(F)F)c
(OC(=O)C(F)(F)F)c1 - Molecular Weight1
- 374.19
- 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° | -1713.21 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2026.62 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.11 | kJ/mol | Joback Calculated Property |
| log10WS | -3.51 | Crippen Calculated Property | |
| logPoct/wat | 2.337 | Crippen Calculated Property | |
| McVol | 203.210 | ml/mol | McGowan Calculated Property |
| Pc | 1959.60 | kPa | Joback Calculated Property |
| Inp | [1390.00; 1390.00] |
|
|
| Inp | 1390.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Tboil | 751.51 | K | Joback Calculated Property |
| Tc | 941.89 | K | Joback Calculated Property |
| Tfus | 512.59 | K | Joback Calculated Property |
| Vc | 0.814 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [577.74; 624.20] | J/mol×K | [751.51; 941.89] |
|
| Cp,gas | 577.74 | J/mol×K | 751.51 | Joback Calculated Property |
| Cp,gas | 587.36 | J/mol×K | 783.24 | Joback Calculated Property |
| Cp,gas | 596.21 | J/mol×K | 814.97 | Joback Calculated Property |
| Cp,gas | 604.29 | J/mol×K | 846.70 | Joback Calculated Property |
| Cp,gas | 611.64 | J/mol×K | 878.43 | Joback Calculated Property |
| Cp,gas | 618.27 | J/mol×K | 910.16 | Joback Calculated Property |
| Cp,gas | 624.20 | J/mol×K | 941.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Di hydroxyphenylacetic acid, TFA-ME.
Sources
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