- InChI
- InChI=1S/C6H8N4O4/c11-5-7-1-3-9(10(13)14)4-2-8-6-12/h1-4H2
- InChI Key
- PMZAXZNFRDOMGE-UHFFFAOYSA-N
- Formula
- C6H8N4O4
- SMILES
- O=C=NCCN(CCN=C=O)[N+](=O)[O-]
- Molecular Weight1
- 200.15
- CAS
- 7046-61-9
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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 | 0.6724 | Relay (... Calculated Property | |
| ΔcH°solid | -3242.35 | kJ/mol | NIST |
| ΔfG° | 205.04 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -106.27 | kJ/mol | Relay (... Calculated Property |
| ΔfH°solid | -142.10 ± 2.90 | kJ/mol | NIST |
| ΔvapH° | 73.75 | kJ/mol | Relay (... Calculated Property |
| IE | 10.34 | eV | Relay (... Calculated Property |
| log10WS | -1.29 | Relay (... Calculated Property | |
| logPoct/wat | -0.848 | Crippen Calculated Property | |
| McVol | 137.300 | ml/mol | McGowan Calculated Property |
| Pc | 3736.23 | kPa | Joback Calculated Property |
| Tboil | 528.69 | K | Relay (... Calculated Property |
| Tc | 725.01 | K | Relay (... Calculated Property |
| Tfus | 356.57 | K | Relay (... Calculated Property |
| Vc | 0.483 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3-Nitraza-1,5-pentanediisocyanate.
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
- Joback Method
- McGowan Method
- NIST Webbook
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