- InChI
- InChI=1S/C17H16BrNO3/c1-22-17(21)15(11-12-5-3-2-4-6-12)19-16(20)13-7-9-14(18)10-8-13/h2-10,15H,11H2,1H3,(H,19,20)
- InChI Key
- VQRCQNDQAWEMMF-UHFFFAOYSA-N
- Formula
- C17H16BrNO3
- SMILES
-
COC(=O)C(Cc1ccccc1)NC(=O)c1ccc
(Br)cc1 - Molecular Weight1
- 362.22
- 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 | 0.6903 | Relay (1.0) Calculated Property | |
| ΔfG° | 45.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -324.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.963 | Crippen Calculated Property | |
| McVol | 239.360 | ml/mol | McGowan Calculated Property |
| Pc | 2490.03 | kPa | Joback Calculated Property |
| Inp | 2624.00 | NIST | |
| Tboil | 664.14 | K | Relay (1.0) Calculated Property |
| Tc | 936.96 | K | Relay (1.0) Calculated Property |
| Tfus | 371.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.817 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [671.38; 725.20] | J/mol×K | [892.75; 1138.54] | 
|
| Cp,gas | 671.38 | J/mol×K | 892.75 | Joback Calculated Property |
| Cp,gas | 682.97 | J/mol×K | 933.72 | Joback Calculated Property |
| Cp,gas | 693.41 | J/mol×K | 974.68 | Joback Calculated Property |
| Cp,gas | 702.78 | J/mol×K | 1015.65 | Joback Calculated Property |
| Cp,gas | 711.14 | J/mol×K | 1056.61 | Joback Calculated Property |
| Cp,gas | 718.59 | J/mol×K | 1097.58 | Joback Calculated Property |
| Cp,gas | 725.20 | J/mol×K | 1138.54 | Joback Calculated Property |
Similar Compounds
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Sources
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