- InChI
- InChI=1S/C13H11BrN2O/c1-10(17)16(13-4-2-3-9-15-13)12-7-5-11(14)6-8-12/h2-9H,1H3
- InChI Key
- PIVXAAYMULSLBX-UHFFFAOYSA-N
- Formula
- C13H11BrN2O
- SMILES
- CC(=O)N(c1ccc(Br)cc1)c1ccccn1
- Molecular Weight1
- 291.14
- 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 | 0.5943 | Relay (1.0) Calculated Property | |
| ΔfG° | 235.22 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 53.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.529 | Crippen Calculated Property | |
| McVol | 185.540 | ml/mol | McGowan Calculated Property |
| Pc | 3873.65 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2200.00; 2200.00] |
|
|
| Inp | 2200.00 | NIST | |
| Inp | 2200.00 | NIST | |
| Tboil | 631.64 | K | Relay (1.0) Calculated Property |
| Tc | 932.62 | K | Relay (1.0) Calculated Property |
| Tfus | 386.35 | K | Relay (1.0) Calculated Property |
| Vc | 0.655 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Adeptolon, N-desalkyl, acetylated.
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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