- InChI
- InChI=1S/C13H13F4NO3/c1-3-21-12(20)7(2)18-11(19)8-4-5-9(10(14)6-8)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
- InChI Key
- LQEPWMNNUGKCFT-UHFFFAOYSA-N
- Formula
- C13H13F4NO3
- SMILES
-
CCOC(=O)C(C)NC(=O)c1ccc(C(F)(F
)F)c(F)c1 - Molecular Weight1
- 307.24
- 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 | 0.6685 | Relay (1.0) Calculated Property | |
| ΔfG° | -900.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1365.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.526 | Crippen Calculated Property | |
| McVol | 196.340 | ml/mol | McGowan Calculated Property |
| Pc | 2073.65 | kPa | Joback Calculated Property |
| Inp | 1710.00 | NIST | |
| Tboil | 555.99 | K | Relay (1.0) Calculated Property |
| Tc | 758.95 | K | Relay (1.0) Calculated Property |
| Tfus | 351.91 | K | Relay (1.0) Calculated Property |
| Vc | 0.713 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [547.77; 607.87] | J/mol×K | [707.22; 900.82] | 
|
| Cp,gas | 547.77 | J/mol×K | 707.22 | Joback Calculated Property |
| Cp,gas | 559.70 | J/mol×K | 739.49 | Joback Calculated Property |
| Cp,gas | 570.82 | J/mol×K | 771.75 | Joback Calculated Property |
| Cp,gas | 581.17 | J/mol×K | 804.02 | Joback Calculated Property |
| Cp,gas | 590.78 | J/mol×K | 836.29 | Joback Calculated Property |
| Cp,gas | 599.67 | J/mol×K | 868.55 | Joback Calculated Property |
| Cp,gas | 607.87 | J/mol×K | 900.82 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, ethyl ester.
Sources
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