- InChI
- InChI=1S/C14H10F6O7/c1-24-8-5-6(3-4-7(8)26-11(22)13(15,16)17)9(10(21)25-2)27-12(23)14(18,19)20/h3-5,9H,1-2H3
- InChI Key
- LDMNEDDQGWVLPK-UHFFFAOYSA-N
- Formula
- C14H10F6O7
- SMILES
-
COC(=O)C(OC(=O)C(F)(F)F)c1ccc(
OC(=O)C(F)(F)F)c(OC)c1 - Molecular Weight1
- 404.22
- 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 | 0.7728 | Relay (1.0) Calculated Property | |
| ΔfG° | -1812.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2299.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.482 | Crippen Calculated Property | |
| McVol | 223.170 | ml/mol | McGowan Calculated Property |
| Pc | 1789.39 | kPa | Joback Calculated Property |
| Inp | [1440.00; 1440.00] |
|
|
| Inp | 1440.00 | NIST | |
| Inp | 1440.00 | NIST | |
| Tboil | 538.85 | K | Relay (1.0) Calculated Property |
| Tc | 737.32 | K | Relay (1.0) Calculated Property |
| Tfus | 354.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.820 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [656.01; 702.29] | J/mol×K | [796.37; 989.43] |
|
| Cp,gas | 656.01 | J/mol×K | 796.37 | Joback Calculated Property |
| Cp,gas | 665.89 | J/mol×K | 828.55 | Joback Calculated Property |
| Cp,gas | 674.89 | J/mol×K | 860.72 | Joback Calculated Property |
| Cp,gas | 683.02 | J/mol×K | 892.90 | Joback Calculated Property |
| Cp,gas | 690.28 | J/mol×K | 925.07 | Joback Calculated Property |
| Cp,gas | 696.71 | J/mol×K | 957.25 | Joback Calculated Property |
| Cp,gas | 702.29 | J/mol×K | 989.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Vanillylmandelic acid, TFA-ME.
Sources
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