- InChI
- InChI=1S/C20H27BrF2O4/c1-2-3-4-5-6-7-11-26-19(24)9-8-10-20(25)27-14-16-17(22)12-15(21)13-18(16)23/h12-13H,2-11,14H2,1H3
- InChI Key
- AHGUMLLRMIWPRD-UHFFFAOYSA-N
- Formula
- C20H27BrF2O4
- SMILES
-
CCCCCCCCOC(=O)CCCC(=O)OCc1c(F)
cc(Br)cc1F - Molecular Weight1
- 449.33
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -642.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1109.50 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 57.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.49 | kJ/mol | Joback Calculated Property |
| log10WS | -7.34 | Crippen Calculated Property | |
| logPoct/wat | 5.845 | Crippen Calculated Property | |
| McVol | 304.820 | ml/mol | McGowan Calculated Property |
| Pc | 1293.00 | kPa | Joback Calculated Property |
| Inp | 2689.00 | NIST | |
| Tboil | 915.90 | K | Joback Calculated Property |
| Tc | 1123.72 | K | Joback Calculated Property |
| Tfus | 584.44 | K | Joback Calculated Property |
| Vc | 1.194 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [930.46; 996.23] | J/mol×K | [915.90; 1123.72] | 
|
| Cp,gas | 930.46 | J/mol×K | 915.90 | Joback Calculated Property |
| Cp,gas | 944.14 | J/mol×K | 950.54 | Joback Calculated Property |
| Cp,gas | 956.71 | J/mol×K | 985.17 | Joback Calculated Property |
| Cp,gas | 968.18 | J/mol×K | 1019.81 | Joback Calculated Property |
| Cp,gas | 978.57 | J/mol×K | 1054.45 | Joback Calculated Property |
| Cp,gas | 987.91 | J/mol×K | 1089.09 | Joback Calculated Property |
| Cp,gas | 996.23 | J/mol×K | 1123.72 | Joback Calculated Property |
Similar Compounds
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Sources
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