- InChI
- InChI=1S/C14H14F5NO3/c1-4-23-14(22)12(5(2)3)20-13(21)6-7(15)9(17)11(19)10(18)8(6)16/h5,12H,4H2,1-3H3,(H,20,21)
- InChI Key
- NNUIVGBCZUPDFL-UHFFFAOYSA-N
- Formula
- C14H14F5NO3
- SMILES
-
CCOC(=O)C(NC(=O)c1c(F)c(F)c(F)
c(F)c1F)C(C)C - Molecular Weight1
- 339.26
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 | 0.7207 | Relay (1.0) Calculated Property | |
| ΔfusH° | 43.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.700 | Crippen Calculated Property | |
| McVol | 212.200 | ml/mol | McGowan Calculated Property |
| Pc | 1687.95 | kPa | Joback Calculated Property |
| Inp | [1738.00; 1738.00] |
|
|
| Inp | 1738.00 | NIST | |
| Inp | 1738.00 | NIST | |
| Tboil | 547.00 | K | Relay (1.0) Calculated Property |
| Tc | 764.67 | K | Relay (1.0) Calculated Property |
| Tfus | 377.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.764 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [598.90; 658.72] | J/mol×K | [729.23; 912.12] |
|
| Cp,gas | 598.90 | J/mol×K | 729.23 | Joback Calculated Property |
| Cp,gas | 610.69 | J/mol×K | 759.71 | Joback Calculated Property |
| Cp,gas | 621.74 | J/mol×K | 790.19 | Joback Calculated Property |
| Cp,gas | 632.07 | J/mol×K | 820.68 | Joback Calculated Property |
| Cp,gas | 641.67 | J/mol×K | 851.16 | Joback Calculated Property |
| Cp,gas | 650.55 | J/mol×K | 881.64 | Joback Calculated Property |
| Cp,gas | 658.72 | J/mol×K | 912.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to L-Valine, N-pentafluorobenzoyl-, ethyl ester.
Sources
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