- InChI
- InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
- InChI Key
- DFPAKSUCGFBDDF-UHFFFAOYSA-N
- Formula
- C6H6N2O
- SMILES
- NC(=O)c1cccnc1
- Molecular Weight1
- 122.13
- 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).
- 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 | 0.5421 | Relay (... Calculated Property | |
| ΔfG° | 87.78 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -81.84 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 66.13 | kJ/mol | Relay (... Calculated Property |
| IE | 9.64 | eV | Relay (... Calculated Property |
| log10WS | [0.61; 0.61] |
|
|
| log10WS | 0.61 | Aq. Sol... | |
| log10WS | 0.61 | Estimat... | |
| logPoct/wat | 0.181 | Crippen Calculated Property | |
| McVol | 93.170 | ml/mol | McGowan Calculated Property |
| Pc | 4856.24 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 534.63 | K | Relay (... Calculated Property |
| Tc | 805.71 | K | Relay (... Calculated Property |
| Tfus | 403.05 | K | Aq. Sol... |
| Vc | 0.334 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to nicotinamide.
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
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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