- InChI
- InChI=1S/C18H21F6NO3/c1-3-4-5-6-9-28-16(27)11(2)25-15(26)13-10-12(17(19,20)21)7-8-14(13)18(22,23)24/h7-8,10-11H,3-6,9H2,1-2H3,(H,25,26)
- InChI Key
- PNMQAIPHLAJVGH-UHFFFAOYSA-N
- Formula
- C18H21F6NO3
- SMILES
-
CCCCCCOC(=O)C(C)NC(=O)c1cc(C(F
)(F)F)ccc1C(F)(F)F - Molecular Weight1
- 413.35
- 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 | 0.8794 | Relay (1.0) Calculated Property | |
| ΔfG° | -1245.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1877.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.966 | Crippen Calculated Property | |
| McVol | 270.330 | ml/mol | McGowan Calculated Property |
| Pc | 1325.20 | kPa | Joback Calculated Property |
| Inp | 1965.00 | NIST | |
| Tboil | 595.90 | K | Relay (1.0) Calculated Property |
| Tc | 827.38 | K | Relay (1.0) Calculated Property |
| Tfus | 376.68 | K | Relay (1.0) Calculated Property |
| Vc | 1.004 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [838.03; 904.62] | J/mol×K | [816.93; 1006.83] | 
|
| Cp,gas | 838.03 | J/mol×K | 816.93 | Joback Calculated Property |
| Cp,gas | 851.21 | J/mol×K | 848.58 | Joback Calculated Property |
| Cp,gas | 863.47 | J/mol×K | 880.23 | Joback Calculated Property |
| Cp,gas | 874.89 | J/mol×K | 911.88 | Joback Calculated Property |
| Cp,gas | 885.52 | J/mol×K | 943.53 | Joback Calculated Property |
| Cp,gas | 895.41 | J/mol×K | 975.18 | Joback Calculated Property |
| Cp,gas | 904.62 | J/mol×K | 1006.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, hexyl ester.
Sources
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