- InChI
- InChI=1S/C21H29F4NO3/c1-3-4-5-6-7-8-9-10-13-29-20(28)15(2)26-19(27)17-14-16(22)11-12-18(17)21(23,24)25/h11-12,14-15H,3-10,13H2,1-2H3,(H,26,27)
- InChI Key
- IWHSNIKZOVDRGY-UHFFFAOYSA-N
- Formula
- C21H29F4NO3
- SMILES
-
CCCCCCCCCCOC(=O)C(C)NC(=O)c1cc
(F)ccc1C(F)(F)F - Molecular Weight1
- 419.45
- 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 | 0.9922 | Relay (1.0) Calculated Property | |
| ΔfG° | -833.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1512.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.647 | Crippen Calculated Property | |
| McVol | 309.060 | ml/mol | McGowan Calculated Property |
| Pc | 1138.27 | kPa | Joback Calculated Property |
| Inp | 2437.00 | NIST | |
| Tboil | 634.07 | K | Relay (1.0) Calculated Property |
| Tc | 844.93 | K | Relay (1.0) Calculated Property |
| Tfus | 353.86 | K | Relay (1.0) Calculated Property |
| Vc | 1.138 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [996.83; 1071.41] | J/mol×K | [890.26; 1090.89] | 
|
| Cp,gas | 996.83 | J/mol×K | 890.26 | Joback Calculated Property |
| Cp,gas | 1011.74 | J/mol×K | 923.70 | Joback Calculated Property |
| Cp,gas | 1025.58 | J/mol×K | 957.14 | Joback Calculated Property |
| Cp,gas | 1038.41 | J/mol×K | 990.58 | Joback Calculated Property |
| Cp,gas | 1050.29 | J/mol×K | 1024.02 | Joback Calculated Property |
| Cp,gas | 1061.27 | J/mol×K | 1057.46 | Joback Calculated Property |
| Cp,gas | 1071.41 | J/mol×K | 1090.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(5-fluoro-2-trifluoromethylbenzoyl)-, decyl ester.
Sources
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