- InChI
- InChI=1S/C17H19F6NO3/c1-3-4-5-8-27-15(26)10(2)24-14(25)12-9-11(16(18,19)20)6-7-13(12)17(21,22)23/h6-7,9-10H,3-5,8H2,1-2H3,(H,24,25)
- InChI Key
- NVSYQQDCBWLBNS-UHFFFAOYSA-N
- Formula
- C17H19F6NO3
- SMILES
-
CCCCCOC(=O)C(C)NC(=O)c1cc(C(F)
(F)F)ccc1C(F)(F)F - Molecular Weight1
- 399.33
- 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 | 0.8396 | Relay (1.0) Calculated Property | |
| ΔfG° | -1253.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1858.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.15 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.576 | Crippen Calculated Property | |
| McVol | 256.240 | ml/mol | McGowan Calculated Property |
| Pc | 1422.92 | kPa | Joback Calculated Property |
| Inp | 1876.00 | NIST | |
| Tboil | 585.11 | K | Relay (1.0) Calculated Property |
| Tc | 816.95 | K | Relay (1.0) Calculated Property |
| Tfus | 376.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.950 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [781.73; 846.38] | J/mol×K | [794.05; 982.43] | 
|
| Cp,gas | 781.73 | J/mol×K | 794.05 | Joback Calculated Property |
| Cp,gas | 794.54 | J/mol×K | 825.45 | Joback Calculated Property |
| Cp,gas | 806.46 | J/mol×K | 856.84 | Joback Calculated Property |
| Cp,gas | 817.55 | J/mol×K | 888.24 | Joback Calculated Property |
| Cp,gas | 827.87 | J/mol×K | 919.64 | Joback Calculated Property |
| Cp,gas | 837.46 | J/mol×K | 951.03 | Joback Calculated Property |
| Cp,gas | 846.38 | J/mol×K | 982.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, pentyl ester.
Sources
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