- InChI
- InChI=1S/C13H16BrNO3/c1-3-8-18-12(16)9-15(2)13(17)10-6-4-5-7-11(10)14/h4-7H,3,8-9H2,1-2H3
- InChI Key
- ZXRWTTKRDIRKHP-UHFFFAOYSA-N
- Formula
- C13H16BrNO3
- SMILES
- CCCOC(=O)CN(C)C(=O)c1ccccc1Br
- Molecular Weight1
- 314.18
- 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° | -76.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -350.11 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.85 | kJ/mol | Joback Calculated Property |
| log10WS | -3.32 | Crippen Calculated Property | |
| logPoct/wat | 2.474 | Crippen Calculated Property | |
| McVol | 206.760 | ml/mol | McGowan Calculated Property |
| Pc | 2566.29 | kPa | Joback Calculated Property |
| Inp | [2119.00; 2119.00] |
|
|
| Inp | 2119.00 | NIST | |
| Inp | 2119.00 | NIST | |
| Tboil | 737.26 | K | Joback Calculated Property |
| Tc | 955.80 | K | Joback Calculated Property |
| Tfus | 489.57 | K | Joback Calculated Property |
| Vc | 0.765 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [537.98; 602.50] | J/mol×K | [737.26; 955.80] |
|
| Cp,gas | 537.98 | J/mol×K | 737.26 | Joback Calculated Property |
| Cp,gas | 550.93 | J/mol×K | 773.68 | Joback Calculated Property |
| Cp,gas | 562.95 | J/mol×K | 810.11 | Joback Calculated Property |
| Cp,gas | 574.07 | J/mol×K | 846.53 | Joback Calculated Property |
| Cp,gas | 584.35 | J/mol×K | 882.95 | Joback Calculated Property |
| Cp,gas | 593.81 | J/mol×K | 919.38 | Joback Calculated Property |
| Cp,gas | 602.50 | J/mol×K | 955.80 | Joback Calculated Property |
Similar Compounds
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Sources
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