- InChI
- InChI=1S/C21H29F3O4/c1-4-7-8-9-14-27-18(25)20(5-2,6-3)19(26)28-15-16-10-12-17(13-11-16)21(22,23)24/h10-13H,4-9,14-15H2,1-3H3
- InChI Key
- JGODUDZMZWRXBW-UHFFFAOYSA-N
- Formula
- C21H29F3O4
- SMILES
-
CCCCCCOC(=O)C(CC)(CC)C(=O)OCc1
ccc(C(F)(F)F)cc1 - Molecular Weight1
- 402.45
- 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 | 0.8880 | Relay (1.0) Calculated Property | |
| ΔfG° | -817.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1465.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.678 | Crippen Calculated Property | |
| McVol | 303.180 | ml/mol | McGowan Calculated Property |
| Pc | 1170.42 | kPa | Joback Calculated Property |
| Inp | 2128.00 | NIST | |
| Tboil | 616.76 | K | Relay (1.0) Calculated Property |
| Tc | 816.34 | K | Relay (1.0) Calculated Property |
| Tfus | 314.41 | K | Relay (1.0) Calculated Property |
| Vc | 1.098 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [960.69; 1038.07] | J/mol×K | [855.47; 1053.89] | 
|
| Cp,gas | 960.69 | J/mol×K | 855.47 | Joback Calculated Property |
| Cp,gas | 976.07 | J/mol×K | 888.54 | Joback Calculated Property |
| Cp,gas | 990.38 | J/mol×K | 921.61 | Joback Calculated Property |
| Cp,gas | 1003.68 | J/mol×K | 954.68 | Joback Calculated Property |
| Cp,gas | 1016.02 | J/mol×K | 987.75 | Joback Calculated Property |
| Cp,gas | 1027.46 | J/mol×K | 1020.82 | Joback Calculated Property |
| Cp,gas | 1038.07 | J/mol×K | 1053.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, hexyl 4-trifluoromethylbenzyl ester.
Sources
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