- InChI
- InChI=1S/C14H18BrNO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-4-6-11(15)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17)
- InChI Key
- RIYQPKDTWIBZHR-UHFFFAOYSA-N
- Formula
- C14H18BrNO3
- SMILES
-
COC(=O)C(CC(C)C)NC(=O)c1ccc(Br
)cc1 - Molecular Weight1
- 328.20
- 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° | -94.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -395.37 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.69 | kJ/mol | Joback Calculated Property |
| log10WS | -4.22 | Crippen Calculated Property | |
| logPoct/wat | 2.767 | Crippen Calculated Property | |
| McVol | 220.850 | ml/mol | McGowan Calculated Property |
| Pc | 2405.28 | kPa | Joback Calculated Property |
| Inp | 2116.00 | NIST | |
| Tboil | 796.99 | K | Joback Calculated Property |
| Tc | 1021.61 | K | Joback Calculated Property |
| Tfus | 491.03 | K | Joback Calculated Property |
| Vc | 0.827 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [604.98; 668.28] | J/mol×K | [796.99; 1021.61] | 
|
| Cp,gas | 604.98 | J/mol×K | 796.99 | Joback Calculated Property |
| Cp,gas | 617.94 | J/mol×K | 834.43 | Joback Calculated Property |
| Cp,gas | 629.89 | J/mol×K | 871.86 | Joback Calculated Property |
| Cp,gas | 640.85 | J/mol×K | 909.30 | Joback Calculated Property |
| Cp,gas | 650.88 | J/mol×K | 946.73 | Joback Calculated Property |
| Cp,gas | 660.01 | J/mol×K | 984.17 | Joback Calculated Property |
| Cp,gas | 668.28 | J/mol×K | 1021.61 | Joback Calculated Property |
Similar Compounds
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Sources
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