- InChI
- InChI=1S/C12H9BrN2O/c13-10-3-5-11(6-4-10)15-12(16)9-2-1-7-14-8-9/h1-8H,(H,15,16)
- InChI Key
- ZSPAJDNXLIXHAD-UHFFFAOYSA-N
- Formula
- C12H9BrN2O
- SMILES
- O=C(Nc1ccc(Br)cc1)c1cccnc1
- Molecular Weight1
- 277.12
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.6113 | Relay (1.0) Calculated Property | |
| ΔfG° | 197.16 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 77.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 94.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.096 | Crippen Calculated Property | |
| McVol | 171.450 | ml/mol | McGowan Calculated Property |
| Pc | 4501.45 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2311.00; 2311.00] |
|
|
| Inp | 2311.00 | NIST | |
| Inp | 2311.00 | NIST | |
| Tboil | 642.42 | K | Relay (1.0) Calculated Property |
| Tc | 967.02 | K | Relay (1.0) Calculated Property |
| Tfus | 453.44 | K | Relay (1.0) Calculated Property |
| Vc | 0.599 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Nicotinamide, N-(4-bromophenyl)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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