- InChI
- InChI=1S/C14H10Br2N2O2/c15-11-7-3-1-5-9(11)13(19)17-18-14(20)10-6-2-4-8-12(10)16/h1-8H,(H,17,19)(H,18,20)
- InChI Key
- WYAPRDHCKLQNRU-UHFFFAOYSA-N
- Formula
- C14H10Br2N2O2
- SMILES
-
O=C(NNC(=O)c1ccccc1Br)c1ccccc1
Br - Molecular Weight1
- 398.05
- CAS
- 50796-71-9
- 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).
- 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° | 222.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 52.27 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.87 | kJ/mol | Joback Calculated Property |
| log10WS | -6.29 | Crippen Calculated Property | |
| logPoct/wat | 3.286 | Crippen Calculated Property | |
| McVol | 218.700 | ml/mol | McGowan Calculated Property |
| Pc | 3718.02 | kPa | Joback Calculated Property |
| Tboil | 923.44 | K | Joback Calculated Property |
| Tc | 1187.61 | K | Joback Calculated Property |
| Tfus | 650.20 | K | Joback Calculated Property |
| Vc | 0.809 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [553.80; 596.33] | J/mol×K | [923.44; 1187.61] | 
|
| Cp,gas | 553.80 | J/mol×K | 923.44 | Joback Calculated Property |
| Cp,gas | 562.52 | J/mol×K | 967.47 | Joback Calculated Property |
| Cp,gas | 570.42 | J/mol×K | 1011.50 | Joback Calculated Property |
| Cp,gas | 577.64 | J/mol×K | 1055.52 | Joback Calculated Property |
| Cp,gas | 584.29 | J/mol×K | 1099.55 | Joback Calculated Property |
| Cp,gas | 590.48 | J/mol×K | 1143.58 | Joback Calculated Property |
| Cp,gas | 596.33 | J/mol×K | 1187.61 | Joback Calculated Property |
Similar Compounds
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Sources
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