- InChI
- InChI=1S/C18H26BrNO3/c1-2-3-4-5-6-7-13-23-17(21)11-12-20-18(22)15-9-8-10-16(19)14-15/h8-10,14H,2-7,11-13H2,1H3,(H,20,22)
- InChI Key
- DGCBFNDBOHLFMZ-UHFFFAOYSA-N
- Formula
- C18H26BrNO3
- SMILES
-
CCCCCCCCOC(=O)CCNC(=O)c1cccc(B
r)c1 - Molecular Weight1
- 384.31
- 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° | -55.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -467.37 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 50.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.37 | kJ/mol | Joback Calculated Property |
| log10WS | -6.03 | Crippen Calculated Property | |
| logPoct/wat | 4.473 | Crippen Calculated Property | |
| McVol | 277.210 | ml/mol | McGowan Calculated Property |
| Pc | 1681.03 | kPa | Joback Calculated Property |
| Inp | 2795.00 | NIST | |
| Tboil | 889.39 | K | Joback Calculated Property |
| Tc | 1102.72 | K | Joback Calculated Property |
| Tfus | 566.11 | K | Joback Calculated Property |
| Vc | 1.062 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [829.43; 897.52] | J/mol×K | [889.39; 1102.72] | 
|
| Cp,gas | 829.43 | J/mol×K | 889.39 | Joback Calculated Property |
| Cp,gas | 843.18 | J/mol×K | 924.94 | Joback Calculated Property |
| Cp,gas | 855.90 | J/mol×K | 960.50 | Joback Calculated Property |
| Cp,gas | 867.65 | J/mol×K | 996.05 | Joback Calculated Property |
| Cp,gas | 878.47 | J/mol×K | 1031.61 | Joback Calculated Property |
| Cp,gas | 888.41 | J/mol×K | 1067.16 | Joback Calculated Property |
| Cp,gas | 897.52 | J/mol×K | 1102.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(3-bromobenzoyl)-, octyl ester.
Sources
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