- InChI
- InChI=1S/C6H7ClN4O3S/c7-1-2-8-5(12)10-6-9-3-4(15-6)11(13)14/h3H,1-2H2,(H2,8,9,10,12)
- InChI Key
- DDSHNCNZUCXDDV-UHFFFAOYSA-N
- Formula
- C6H7ClN4O3S
- SMILES
-
O=C(NCCCl)Nc1ncc([N+](=O)[O-])
s1 - Molecular Weight1
- 250.66
- CAS
- 3311-98-6
- 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 | 0.7457 | Relay (1.0) Calculated Property | |
| ΔfG° | 190.67 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -111.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 104.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.412 | Crippen Calculated Property | |
| McVol | 153.460 | ml/mol | McGowan Calculated Property |
| Pc | 4762.94 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 577.01 | K | Relay (1.0) Calculated Property |
| Tc | 940.66 | K | Relay (1.0) Calculated Property |
| Tfus | 432.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.520 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Urea, n-2-chloroethyl-n'-(5-nitrothiazol-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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