- InChI
- InChI=1S/C17H15Br2NO2/c1-2-11-20(16(21)12-7-3-5-9-14(12)18)17(22)13-8-4-6-10-15(13)19/h3-10H,2,11H2,1H3
- InChI Key
- YBOHFNJJBGOLEY-UHFFFAOYSA-N
- Formula
- C17H15Br2NO2
- SMILES
-
CCCN(C(=O)c1ccccc1Br)C(=O)c1cc
ccc1Br - Molecular Weight1
- 425.12
- 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 | 0.7500 | Relay (1.0) Calculated Property | |
| ΔfG° | 179.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -160.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.904 | Crippen Calculated Property | |
| McVol | 250.990 | ml/mol | McGowan Calculated Property |
| Pc | 2613.74 | kPa | Joback Calculated Property |
| Inp | [2621.00; 2621.00] |
|
|
| Inp | 2621.00 | NIST | |
| Inp | 2621.00 | NIST | |
| Tboil | 677.04 | K | Relay (1.0) Calculated Property |
| Tc | 943.30 | K | Relay (1.0) Calculated Property |
| Tfus | 365.76 | K | Relay (1.0) Calculated Property |
| Vc | 0.867 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [663.15; 719.74] | J/mol×K | [904.18; 1157.20] |
|
| Cp,gas | 663.15 | J/mol×K | 904.18 | Joback Calculated Property |
| Cp,gas | 674.41 | J/mol×K | 946.35 | Joback Calculated Property |
| Cp,gas | 684.77 | J/mol×K | 988.52 | Joback Calculated Property |
| Cp,gas | 694.36 | J/mol×K | 1030.69 | Joback Calculated Property |
| Cp,gas | 703.30 | J/mol×K | 1072.86 | Joback Calculated Property |
| Cp,gas | 711.72 | J/mol×K | 1115.03 | Joback Calculated Property |
| Cp,gas | 719.74 | J/mol×K | 1157.20 | Joback Calculated Property |
Similar Compounds
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Sources
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