- InChI
- InChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-3-2-4-7(5-6)24-10(21)12(14,15)16/h2-5,8H,1H3
- InChI Key
- HUTNUVOTJSFESA-UHFFFAOYSA-N
- Formula
- C13H8F6O6
- SMILES
-
COC(=O)C(OC(=O)C(F)(F)F)c1cccc
(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° | -1706.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2020.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.06 | kJ/mol | Joback Calculated Property |
| log10WS | -3.35 | Crippen Calculated Property | |
| logPoct/wat | 2.474 | Crippen Calculated Property | |
| McVol | 203.210 | ml/mol | McGowan Calculated Property |
| Pc | 2000.12 | kPa | Joback Calculated Property |
| Inp | [1320.00; 1320.00] |
|
|
| Inp | 1320.00 | NIST | |
| Inp | 1320.00 | NIST | |
| Tboil | 746.09 | K | Joback Calculated Property |
| Tc | 937.97 | K | Joback Calculated Property |
| Tfus | 485.07 | K | Joback Calculated Property |
| Vc | 0.807 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [579.87; 627.20] | J/mol×K | [746.09; 937.97] |
|
| Cp,gas | 579.87 | J/mol×K | 746.09 | Joback Calculated Property |
| Cp,gas | 589.72 | J/mol×K | 778.07 | Joback Calculated Property |
| Cp,gas | 598.76 | J/mol×K | 810.05 | Joback Calculated Property |
| Cp,gas | 607.00 | J/mol×K | 842.03 | Joback Calculated Property |
| Cp,gas | 614.47 | J/mol×K | 874.01 | Joback Calculated Property |
| Cp,gas | 621.20 | J/mol×K | 905.99 | Joback Calculated Property |
| Cp,gas | 627.20 | J/mol×K | 937.97 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to m-Hydroxymandelic acid, TFA-ME.
Sources
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