- InChI
- InChI=1S/C17H22F3NO3/c1-12(2)5-4-10-24-15(22)8-9-21-16(23)13-6-3-7-14(11-13)17(18,19)20/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,21,23)
- InChI Key
- BTJASVJUORKKEC-UHFFFAOYSA-N
- Formula
- C17H22F3NO3
- SMILES
-
CC(C)CCCOC(=O)CCNC(=O)c1cccc(C
(F)(F)F)c1 - Molecular Weight1
- 345.36
- 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 | 0.8377 | Relay (1.0) Calculated Property | |
| ΔfG° | -662.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1259.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.805 | Crippen Calculated Property | |
| McVol | 250.930 | ml/mol | McGowan Calculated Property |
| Pc | 1574.70 | kPa | Joback Calculated Property |
| Inp | 2174.00 | NIST | |
| Tboil | 623.81 | K | Relay (1.0) Calculated Property |
| Tc | 829.96 | K | Relay (1.0) Calculated Property |
| Tfus | 346.33 | K | Relay (1.0) Calculated Property |
| Vc | 0.905 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [758.21; 828.65] | J/mol×K | [794.49; 990.05] | 
|
| Cp,gas | 758.21 | J/mol×K | 794.49 | Joback Calculated Property |
| Cp,gas | 772.19 | J/mol×K | 827.08 | Joback Calculated Property |
| Cp,gas | 785.21 | J/mol×K | 859.68 | Joback Calculated Property |
| Cp,gas | 797.32 | J/mol×K | 892.27 | Joback Calculated Property |
| Cp,gas | 808.57 | J/mol×K | 924.86 | Joback Calculated Property |
| Cp,gas | 819.00 | J/mol×K | 957.45 | Joback Calculated Property |
| Cp,gas | 828.65 | J/mol×K | 990.05 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, isohexyl ester.
Sources
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