- InChI
- InChI=1S/C14H15F4NO3/c1-3-6-22-13(21)8(2)19-12(20)9-4-5-10(11(15)7-9)14(16,17)18/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)
- InChI Key
- JLDBRIAYNCAAEY-UHFFFAOYSA-N
- Formula
- C14H15F4NO3
- SMILES
-
CCCOC(=O)C(C)NC(=O)c1ccc(C(F)(
F)F)c(F)c1 - Molecular Weight1
- 321.27
- 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 | 0.7163 | Relay (1.0) Calculated Property | |
| ΔfG° | -892.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1382.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.916 | Crippen Calculated Property | |
| McVol | 210.430 | ml/mol | McGowan Calculated Property |
| Pc | 1903.58 | kPa | Joback Calculated Property |
| Inp | 1807.00 | NIST | |
| Tboil | 568.66 | K | Relay (1.0) Calculated Property |
| Tc | 765.22 | K | Relay (1.0) Calculated Property |
| Tfus | 348.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.765 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [600.40; 662.78] | J/mol×K | [730.10; 922.47] | 
|
| Cp,gas | 600.40 | J/mol×K | 730.10 | Joback Calculated Property |
| Cp,gas | 612.76 | J/mol×K | 762.16 | Joback Calculated Property |
| Cp,gas | 624.30 | J/mol×K | 794.22 | Joback Calculated Property |
| Cp,gas | 635.04 | J/mol×K | 826.29 | Joback Calculated Property |
| Cp,gas | 645.01 | J/mol×K | 858.35 | Joback Calculated Property |
| Cp,gas | 654.25 | J/mol×K | 890.41 | Joback Calculated Property |
| Cp,gas | 662.78 | J/mol×K | 922.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, propyl ester.
Sources
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