- InChI
- InChI=1S/C27H44BrNO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32-27(31)25(22(2)3)29-26(30)23-18-17-19-24(28)21-23/h17-19,21-22,25H,4-16,20H2,1-3H3,(H,29,30)
- InChI Key
- GYPIFIWVOUPVMD-UHFFFAOYSA-N
- Formula
- C27H44BrNO3
- SMILES
-
CCCCCCCCCCCCCCCOC(=O)C(NC(=O)c
1cccc(Br)c1)C(C)C - Molecular Weight1
- 510.55
- 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° | 15.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -663.69 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 67.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.63 | kJ/mol | Joback Calculated Property |
| log10WS | -9.67 | Crippen Calculated Property | |
| logPoct/wat | 7.838 | Crippen Calculated Property | |
| McVol | 404.020 | ml/mol | McGowan Calculated Property |
| Pc | 925.55 | kPa | Joback Calculated Property |
| Inp | 3470.00 | NIST | |
| Tboil | 1094.43 | K | Joback Calculated Property |
| Tc | 1344.73 | K | Joback Calculated Property |
| Tfus | 637.54 | K | Joback Calculated Property |
| Vc | 1.554 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1377.60; 1456.22] | J/mol×K | [1094.43; 1344.73] | 
|
| Cp,gas | 1377.60 | J/mol×K | 1094.43 | Joback Calculated Property |
| Cp,gas | 1394.02 | J/mol×K | 1136.15 | Joback Calculated Property |
| Cp,gas | 1408.95 | J/mol×K | 1177.86 | Joback Calculated Property |
| Cp,gas | 1422.51 | J/mol×K | 1219.58 | Joback Calculated Property |
| Cp,gas | 1434.83 | J/mol×K | 1261.29 | Joback Calculated Property |
| Cp,gas | 1446.02 | J/mol×K | 1303.01 | Joback Calculated Property |
| Cp,gas | 1456.22 | J/mol×K | 1344.73 | Joback Calculated Property |
Similar Compounds
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Sources
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