- InChI
- InChI=1S/C21H29F3O4/c1-4-7-8-9-10-11-14-27-19(25)21(5-2,6-3)20(26)28-16-13-12-15(22)17(23)18(16)24/h12-13H,4-11,14H2,1-3H3
- InChI Key
- DBIGPFMSXGYCHC-UHFFFAOYSA-N
- Formula
- C21H29F3O4
- SMILES
-
CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc
1ccc(F)c(F)c1F - 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 | 0.9402 | Relay (1.0) Calculated Property | |
| ΔfG° | -839.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1339.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.719 | Crippen Calculated Property | |
| McVol | 303.180 | ml/mol | McGowan Calculated Property |
| Pc | 1132.15 | kPa | Joback Calculated Property |
| Inp | 2176.00 | NIST | |
| Tboil | 610.73 | K | Relay (1.0) Calculated Property |
| Tc | 810.73 | K | Relay (1.0) Calculated Property |
| Tfus | 302.63 | K | Relay (1.0) Calculated Property |
| Vc | 1.106 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [958.42; 1034.14] | J/mol×K | [868.66; 1066.36] | 
|
| Cp,gas | 958.42 | J/mol×K | 868.66 | Joback Calculated Property |
| Cp,gas | 973.66 | J/mol×K | 901.61 | Joback Calculated Property |
| Cp,gas | 987.82 | J/mol×K | 934.56 | Joback Calculated Property |
| Cp,gas | 1000.91 | J/mol×K | 967.51 | Joback Calculated Property |
| Cp,gas | 1012.97 | J/mol×K | 1000.46 | Joback Calculated Property |
| Cp,gas | 1024.04 | J/mol×K | 1033.41 | Joback Calculated Property |
| Cp,gas | 1034.14 | J/mol×K | 1066.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, octyl 2,3,4-trifluorophenyl ester.
Sources
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