- InChI
- InChI=1S/C27H41BrF2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-33-26(31)16-15-17-27(32)34-21-23-24(29)19-22(28)20-25(23)30/h19-20H,2-18,21H2,1H3
- InChI Key
- ZDYMHRIRADVLGP-UHFFFAOYSA-N
- Formula
- C27H41BrF2O4
- SMILES
-
CCCCCCCCCCCCCCCOC(=O)CCCC(=O)O
Cc1c(F)cc(Br)cc1F - Molecular Weight1
- 547.51
- 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° | -583.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1253.98 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 75.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.07 | kJ/mol | Joback Calculated Property |
| log10WS | -10.27 | Crippen Calculated Property | |
| logPoct/wat | 8.575 | Crippen Calculated Property | |
| McVol | 403.450 | ml/mol | McGowan Calculated Property |
| Pc | 838.70 | kPa | Joback Calculated Property |
| Inp | 3417.00 | NIST | |
| Tboil | 1076.06 | K | Joback Calculated Property |
| Tc | 1330.74 | K | Joback Calculated Property |
| Tfus | 663.33 | K | Joback Calculated Property |
| Vc | 1.585 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1356.60; 1426.37] | J/mol×K | [1076.06; 1330.74] | 
|
| Cp,gas | 1356.60 | J/mol×K | 1076.06 | Joback Calculated Property |
| Cp,gas | 1372.65 | J/mol×K | 1118.51 | Joback Calculated Property |
| Cp,gas | 1386.82 | J/mol×K | 1160.95 | Joback Calculated Property |
| Cp,gas | 1399.19 | J/mol×K | 1203.40 | Joback Calculated Property |
| Cp,gas | 1409.86 | J/mol×K | 1245.85 | Joback Calculated Property |
| Cp,gas | 1418.89 | J/mol×K | 1288.30 | Joback Calculated Property |
| Cp,gas | 1426.37 | J/mol×K | 1330.74 | Joback Calculated Property |
Similar Compounds
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Sources
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