- InChI
- InChI=1S/C21H23BrO4/c1-2-3-4-7-14-25-20(23)16-10-12-17(13-11-16)21(24)26-15-18-8-5-6-9-19(18)22/h5-6,8-13H,2-4,7,14-15H2,1H3
- InChI Key
- XEWIYTKZJXVEAE-UHFFFAOYSA-N
- Formula
- C21H23BrO4
- SMILES
-
CCCCCCOC(=O)c1ccc(C(=O)OCc2ccc
cc2Br)cc1 - Molecular Weight1
- 419.31
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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° | -122.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -489.92 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 48.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.96 | kJ/mol | Joback Calculated Property |
| log10WS | -7.32 | Crippen Calculated Property | |
| logPoct/wat | 5.543 | Crippen Calculated Property | |
| McVol | 291.610 | ml/mol | McGowan Calculated Property |
| Pc | 1678.28 | kPa | Joback Calculated Property |
| Inp | [3158.00; 3158.00] |
|
|
| Inp | 3158.00 | NIST | |
| Inp | 3158.00 | NIST | |
| Tboil | 961.94 | K | Joback Calculated Property |
| Tc | 1195.16 | K | Joback Calculated Property |
| Tfus | 608.43 | K | Joback Calculated Property |
| Vc | 1.105 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [871.72; 927.15] | J/mol×K | [961.94; 1195.16] |
|
| Cp,gas | 871.72 | J/mol×K | 961.94 | Joback Calculated Property |
| Cp,gas | 883.96 | J/mol×K | 1000.81 | Joback Calculated Property |
| Cp,gas | 894.93 | J/mol×K | 1039.68 | Joback Calculated Property |
| Cp,gas | 904.68 | J/mol×K | 1078.55 | Joback Calculated Property |
| Cp,gas | 913.26 | J/mol×K | 1117.42 | Joback Calculated Property |
| Cp,gas | 920.74 | J/mol×K | 1156.29 | Joback Calculated Property |
| Cp,gas | 927.15 | J/mol×K | 1195.16 | Joback Calculated Property |
| η | [0.0000390; 0.0002818] | Pa×s | [608.43; 961.94] |
|
| η | 0.0002818 | Pa×s | 608.43 | Joback Calculated Property |
| η | 0.0001753 | Pa×s | 667.35 | Joback Calculated Property |
| η | 0.0001177 | Pa×s | 726.27 | Joback Calculated Property |
| η | 0.0000839 | Pa×s | 785.18 | Joback Calculated Property |
| η | 0.0000628 | Pa×s | 844.10 | Joback Calculated Property |
| η | 0.0000487 | Pa×s | 903.02 | Joback Calculated Property |
| η | 0.0000390 | Pa×s | 961.94 | Joback Calculated Property |
Similar Compounds
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Sources
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