- InChI
- InChI=1S/C13H14F3NO3/c1-6(2)11(13(19)20-3)17-12(18)7-4-5-8(14)10(16)9(7)15/h4-6,11H,1-3H3,(H,17,18)
- InChI Key
- QFJZSYCNJXSYHU-UHFFFAOYSA-N
- Formula
- C13H14F3NO3
- SMILES
-
COC(=O)C(NC(=O)c1ccc(F)c(F)c1F
)C(C)C - Molecular Weight1
- 289.25
- 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 | 0.6478 | Relay (1.0) Calculated Property | |
| ΔfG° | -720.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1028.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.031 | Crippen Calculated Property | |
| McVol | 194.570 | ml/mol | McGowan Calculated Property |
| Pc | 2110.00 | kPa | Joback Calculated Property |
| Inp | [1672.00; 1672.00] |
|
|
| Inp | 1672.00 | NIST | |
| Inp | 1672.00 | NIST | |
| Tboil | 550.46 | K | Relay (1.0) Calculated Property |
| Tc | 769.67 | K | Relay (1.0) Calculated Property |
| Tfus | 376.92 | K | Relay (1.0) Calculated Property |
| Vc | 0.685 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [536.54; 598.70] | J/mol×K | [715.72; 911.69] |
|
| Cp,gas | 536.54 | J/mol×K | 715.72 | Joback Calculated Property |
| Cp,gas | 548.80 | J/mol×K | 748.38 | Joback Calculated Property |
| Cp,gas | 560.29 | J/mol×K | 781.04 | Joback Calculated Property |
| Cp,gas | 571.01 | J/mol×K | 813.70 | Joback Calculated Property |
| Cp,gas | 580.98 | J/mol×K | 846.36 | Joback Calculated Property |
| Cp,gas | 590.21 | J/mol×K | 879.02 | Joback Calculated Property |
| Cp,gas | 598.70 | J/mol×K | 911.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to l-Valine, N-(2,3,4-trifluorobenzoyl)-, methyl ester.
Sources
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