- InChI
- InChI=1S/C14H18BrNO3/c1-3-4-9-19-13(17)10-16(2)14(18)11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
- InChI Key
- ZTWKAIDGRYRXMZ-UHFFFAOYSA-N
- Formula
- C14H18BrNO3
- SMILES
- CCCCOC(=O)CN(C)C(=O)c1ccccc1Br
- Molecular Weight1
- 328.20
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.7351 | Relay (1.0) Calculated Property | |
| ΔfG° | -67.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -483.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.864 | Crippen Calculated Property | |
| McVol | 220.850 | ml/mol | McGowan Calculated Property |
| Pc | 2333.78 | kPa | Joback Calculated Property |
| Inp | [2213.00; 2213.00] |
|
|
| Inp | 2213.00 | NIST | |
| Inp | 2213.00 | NIST | |
| Tboil | 623.37 | K | Relay (1.0) Calculated Property |
| Tc | 830.90 | K | Relay (1.0) Calculated Property |
| Tfus | 309.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.793 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [591.33; 658.00] | J/mol×K | [760.14; 975.72] |
|
| Cp,gas | 591.33 | J/mol×K | 760.14 | Joback Calculated Property |
| Cp,gas | 604.67 | J/mol×K | 796.07 | Joback Calculated Property |
| Cp,gas | 617.07 | J/mol×K | 832.00 | Joback Calculated Property |
| Cp,gas | 628.55 | J/mol×K | 867.93 | Joback Calculated Property |
| Cp,gas | 639.18 | J/mol×K | 903.86 | Joback Calculated Property |
| Cp,gas | 648.98 | J/mol×K | 939.79 | Joback Calculated Property |
| Cp,gas | 658.00 | J/mol×K | 975.72 | Joback Calculated Property |
Similar Compounds
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Sources
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