- InChI
- InChI=1S/C6H6N2O3/c7-6(11)3-2-8-5(10)1-4(3)9/h1-2H,(H2,7,11)(H2,8,9,10)
- InChI Key
- ORASOOKDQIQMDZ-UHFFFAOYSA-N
- Formula
- C6H6N2O3
- SMILES
- NC(=O)c1c[nH]c(=O)cc1O
- Molecular Weight1
- 154.12
- CAS
- 5466-41-1
- 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 | 0.7561 | Relay (1.0) Calculated Property | |
| ΔfG° | -207.27 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -475.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | -1.302 | Crippen Calculated Property | |
| McVol | 104.910 | ml/mol | McGowan Calculated Property |
| Pc | 6109.33 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 588.44 | K | Relay (1.0) Calculated Property |
| Tc | 884.77 | K | Relay (1.0) Calculated Property |
| Tfus | 525.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.362 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Nicotinamide, 1,6-dihydro-4-hydroxy-6-oxo-.
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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