- InChI
- InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
- InChI Key
- DNCYBUMDUBHIJZ-UHFFFAOYSA-N
- Formula
- C4H4N2O
- SMILES
- O=c1ccnc[nH]1
- Molecular Weight1
- 96.09
- 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 | 0.4035 | Relay (... Calculated Property | |
| ΔfG° | 61.36 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -30.81 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 94.27 | kJ/mol | Relay (... Calculated Property |
| IE | 9.51 | eV | Relay (... Calculated Property |
| log10WS | 0.59 | Aq. Sol... | |
| logPoct/wat | -0.712 | Crippen Calculated Property | |
| McVol | 69.290 | ml/mol | McGowan Calculated Property |
| Pc | 6054.01 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 554.43 | K | Relay (... Calculated Property |
| Tc | 743.71 | K | Relay (... Calculated Property |
| Tfus | 465.50 | K | Relay (... Calculated Property |
| Vc | 0.239 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3H-pyrimidin-4-one.
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
- McGowan Method
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