- InChI
- InChI=1S/C8H7N3O2/c9-11-7(12)5-3-1-2-4-6(5)10-8(11)13/h1-4H,9H2,(H,10,13)
- InChI Key
- NMGODFWGUBLTTA-UHFFFAOYSA-N
- Formula
- C8H7N3O2
- SMILES
- Nn1c(=O)[nH]c2ccccc2c1=O
- Molecular Weight1
- 177.16
- CAS
- 30386-01-7
- 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 | 0.6487 | Relay (1.0) Calculated Property | |
| ΔfG° | 117.87 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -92.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 96.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | -1.078 | Crippen Calculated Property | |
| McVol | 122.040 | ml/mol | McGowan Calculated Property |
| Pc | 4638.47 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 635.67 | K | Relay (1.0) Calculated Property |
| Tc | 964.62 | K | Relay (1.0) Calculated Property |
| Tfus | 547.47 | K | Relay (1.0) Calculated Property |
| Vc | 0.452 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Amino-1H-quinazoline-2,4-dione.
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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