- InChI
- InChI=1S/C23H33F4NO3/c1-3-4-5-6-7-8-9-10-11-12-15-31-22(30)17(2)28-21(29)19-14-13-18(24)16-20(19)23(25,26)27/h13-14,16-17H,3-12,15H2,1-2H3,(H,28,29)
- InChI Key
- SBHUWXOCNZFXNC-UHFFFAOYSA-N
- Formula
- C23H33F4NO3
- SMILES
-
CCCCCCCCCCCCOC(=O)C(C)NC(=O)c1
ccc(F)cc1C(F)(F)F - Molecular Weight1
- 447.51
- 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 | 1.0679 | Relay (1.0) Calculated Property | |
| ΔfG° | -816.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1549.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 59.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.427 | Crippen Calculated Property | |
| McVol | 337.240 | ml/mol | McGowan Calculated Property |
| Pc | 1003.98 | kPa | Joback Calculated Property |
| Inp | 2637.00 | NIST | |
| Tboil | 650.20 | K | Relay (1.0) Calculated Property |
| Tc | 862.13 | K | Relay (1.0) Calculated Property |
| Tfus | 357.74 | K | Relay (1.0) Calculated Property |
| Vc | 1.246 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1117.18; 1195.31] | J/mol×K | [936.02; 1146.12] | 
|
| Cp,gas | 1117.18 | J/mol×K | 936.02 | Joback Calculated Property |
| Cp,gas | 1132.91 | J/mol×K | 971.04 | Joback Calculated Property |
| Cp,gas | 1147.47 | J/mol×K | 1006.05 | Joback Calculated Property |
| Cp,gas | 1160.92 | J/mol×K | 1041.07 | Joback Calculated Property |
| Cp,gas | 1173.33 | J/mol×K | 1076.09 | Joback Calculated Property |
| Cp,gas | 1184.77 | J/mol×K | 1111.10 | Joback Calculated Property |
| Cp,gas | 1195.31 | J/mol×K | 1146.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(4-fluoro-2-trifluoromethylbenzoyl)-, dodecyl ester.
Sources
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