- InChI
- InChI=1S/C5H6N2O/c1-7-4-2-3-6-5(7)8/h2-4H,1H3
- InChI Key
- LQKMCBPMBNUKSU-UHFFFAOYSA-N
- Formula
- C5H6N2O
- SMILES
- Cn1cccnc1=O
- Molecular Weight1
- 110.11
- CAS
- 3739-81-9
- Other Names
-
- 1,2-Dihydropyrimidin-2-one, 1-methyl-
- 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 | 0.4056 | Relay (1.0) Calculated Property | |
| ΔfG° | 100.57 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -89.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 71.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.31 ± 0.05 | eV | NIST |
| log10WS | 1.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.220 | Crippen Calculated Property | |
| McVol | 83.380 | ml/mol | McGowan Calculated Property |
| Pc | 5241.92 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 526.77 | K | Relay (1.0) Calculated Property |
| Tc | 702.96 | K | Relay (1.0) Calculated Property |
| Tfus | 316.69 | K | Relay (1.0) Calculated Property |
| Vc | 0.304 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2(1H)Pyrimidinone,1-methyl-.
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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