- InChI
- InChI=1S/C18H21F5O4/c1-5-18(6-2,16(24)26-7-9(3)4)17(25)27-8-10-11(19)13(21)15(23)14(22)12(10)20/h9H,5-8H2,1-4H3
- InChI Key
- VUBJOQJAJWGUEA-UHFFFAOYSA-N
- Formula
- C18H21F5O4
- SMILES
-
CCC(CC)(C(=O)OCc1c(F)c(F)c(F)c
(F)c1F)C(=O)OCC(C)C - Molecular Weight1
- 396.35
- 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 | 0.8094 | Relay (1.0) Calculated Property | |
| ΔfG° | -1276.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1591.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.431 | Crippen Calculated Property | |
| McVol | 264.450 | ml/mol | McGowan Calculated Property |
| Pc | 1279.16 | kPa | Joback Calculated Property |
| Inp | 1752.00 | NIST | |
| Tboil | 579.49 | K | Relay (1.0) Calculated Property |
| Tc | 764.85 | K | Relay (1.0) Calculated Property |
| Tfus | 330.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.964 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [797.79; 865.65] | J/mol×K | [808.08; 996.46] | 
|
| Cp,gas | 797.79 | J/mol×K | 808.08 | Joback Calculated Property |
| Cp,gas | 811.32 | J/mol×K | 839.48 | Joback Calculated Property |
| Cp,gas | 823.93 | J/mol×K | 870.87 | Joback Calculated Property |
| Cp,gas | 835.66 | J/mol×K | 902.27 | Joback Calculated Property |
| Cp,gas | 846.52 | J/mol×K | 933.66 | Joback Calculated Property |
| Cp,gas | 856.51 | J/mol×K | 965.06 | Joback Calculated Property |
| Cp,gas | 865.65 | J/mol×K | 996.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, isobutyl pentafluorobenzyl ester.
Sources
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