- InChI
- InChI=1S/C6H5ClN4O4/c1-2(12)8-6-9-4(7)3(11(14)15)5(13)10-6/h1H3,(H2,8,9,10,12,13)
- InChI Key
- YBOCORODVPIHME-UHFFFAOYSA-N
- Formula
- C6H5ClN4O4
- SMILES
-
CC(=O)Nc1nc(Cl)c([N+](=O)[O-])
c(=O)[nH]1 - Molecular Weight1
- 232.58
- CAS
- 51471-45-5
- 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 | 0.7215 | Relay (... Calculated Property | |
| ΔfG° | 78.09 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -267.13 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 97.49 | kJ/mol | Relay (... Calculated Property |
| IE | 9.20 | eV | Relay (... Calculated Property |
| log10WS | -3.29 | Relay (... Calculated Property | |
| logPoct/wat | -0.192 | Crippen Calculated Property | |
| McVol | 138.680 | ml/mol | McGowan Calculated Property |
| Pc | 4766.33 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 570.36 | K | Relay (... Calculated Property |
| Tc | 934.11 | K | Relay (... Calculated Property |
| Tfus | 490.51 | K | Relay (... Calculated Property |
| Vc | 0.491 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Acetamide, n-(6-chloro-5-nitro-4-oxo-3,4-dihydro-pyrimidin-2-yl)-.
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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