- InChI
- InChI=1S/C8H9ClN4O4/c1-2-17-5(14)3-4-6(13(15)16)7(10)12-8(9)11-4/h2-3H2,1H3,(H2,10,11,12)
- InChI Key
- AECMFYPAWPTWNT-UHFFFAOYSA-N
- Formula
- C8H9ClN4O4
- SMILES
-
CCOC(=O)Cc1nc(Cl)nc(N)c1[N+](=
O)[O-] - Molecular Weight1
- 260.63
- 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 | 0.7627 | Relay (1.0) Calculated Property | |
| ΔfG° | 79.09 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -285.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 88.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.726 | Crippen Calculated Property | |
| McVol | 166.860 | ml/mol | McGowan Calculated Property |
| Pc | 2522.87 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 592.18 | K | Relay (1.0) Calculated Property |
| Tc | 880.16 | K | Relay (1.0) Calculated Property |
| Tfus | 431.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.591 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-Pyrimidineacetic acid, 6-amino-2-chloro-5-nitro-, ethyl ester.
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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