- InChI
- InChI=1S/C16H26BrF3O4/c1-4-7-8-9-10-23-13(21)15(5-2,6-3)14(22)24-12(11-17)16(18,19)20/h12H,4-11H2,1-3H3
- InChI Key
- UHXGBDATXMOSQN-UHFFFAOYSA-N
- Formula
- C16H26BrF3O4
- SMILES
-
CCCCCCOC(=O)C(CC)(CC)C(=O)OC(C
Br)C(F)(F)F - Molecular Weight1
- 419.27
- 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 | 0.8269 | Relay (1.0) Calculated Property | |
| ΔfG° | -950.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1615.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.785 | Crippen Calculated Property | |
| McVol | 273.990 | ml/mol | McGowan Calculated Property |
| Pc | 1390.22 | kPa | Joback Calculated Property |
| Inp | 1755.00 | NIST | |
| Tboil | 576.42 | K | Relay (1.0) Calculated Property |
| Tc | 732.91 | K | Relay (1.0) Calculated Property |
| Tfus | 298.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.965 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [807.15; 881.51] | J/mol×K | [775.13; 961.46] | 
|
| Cp,gas | 807.15 | J/mol×K | 775.13 | Joback Calculated Property |
| Cp,gas | 821.62 | J/mol×K | 806.19 | Joback Calculated Property |
| Cp,gas | 835.20 | J/mol×K | 837.24 | Joback Calculated Property |
| Cp,gas | 847.93 | J/mol×K | 868.30 | Joback Calculated Property |
| Cp,gas | 859.87 | J/mol×K | 899.35 | Joback Calculated Property |
| Cp,gas | 871.04 | J/mol×K | 930.41 | Joback Calculated Property |
| Cp,gas | 881.51 | J/mol×K | 961.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl hexyl ester.
Sources
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