- InChI
- InChI=1S/C20H25F6NO3/c1-3-4-5-6-7-8-11-30-18(29)13(2)27-17(28)15-12-14(19(21,22)23)9-10-16(15)20(24,25)26/h9-10,12-13H,3-8,11H2,1-2H3,(H,27,28)
- InChI Key
- LESOGZVKAKFFCK-UHFFFAOYSA-N
- Formula
- C20H25F6NO3
- SMILES
-
CCCCCCCCOC(=O)C(C)NC(=O)c1cc(C
(F)(F)F)ccc1C(F)(F)F - Molecular Weight1
- 441.41
- 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 | 0.9583 | Relay (1.0) Calculated Property | |
| ΔfG° | -1228.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1916.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.746 | Crippen Calculated Property | |
| McVol | 298.510 | ml/mol | McGowan Calculated Property |
| Pc | 1157.71 | kPa | Joback Calculated Property |
| Inp | 2135.00 | NIST | |
| Tboil | 615.58 | K | Relay (1.0) Calculated Property |
| Tc | 846.38 | K | Relay (1.0) Calculated Property |
| Tfus | 377.47 | K | Relay (1.0) Calculated Property |
| Vc | 1.112 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [953.18; 1023.76] | J/mol×K | [862.69; 1057.83] | 
|
| Cp,gas | 953.18 | J/mol×K | 862.69 | Joback Calculated Property |
| Cp,gas | 967.14 | J/mol×K | 895.21 | Joback Calculated Property |
| Cp,gas | 980.13 | J/mol×K | 927.74 | Joback Calculated Property |
| Cp,gas | 992.22 | J/mol×K | 960.26 | Joback Calculated Property |
| Cp,gas | 1003.48 | J/mol×K | 992.79 | Joback Calculated Property |
| Cp,gas | 1013.97 | J/mol×K | 1025.31 | Joback Calculated Property |
| Cp,gas | 1023.76 | J/mol×K | 1057.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, octyl ester.
Sources
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