- InChI
- InChI=1S/C4H4N4O6/c5-3-1-2-4(6(9)10,7(11)12)8(13)14/h1-2H2
- InChI Key
- XOUYZYXSMDSAOU-UHFFFAOYSA-N
- Formula
- C4H4N4O6
- SMILES
-
N#CCCC([N+](=O)[O-])([N+](=O)[
O-])[N+](=O)[O-] - Molecular Weight1
- 204.10
- CAS
- 15473-29-7
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- ΔfusH° : Enthalpy of fusion 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 | 0.6201 | Relay (... Calculated Property | |
| ΔfG° | 225.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 125.18 | kJ/mol | Relay (... Calculated Property |
| ΔfH°solid | 3.40 ± 1.40 | kJ/mol | NIST |
| ΔfusH° | 34.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.46 | kJ/mol | Relay (... Calculated Property |
| IE | 12.14 | eV | Relay (... Calculated Property |
| log10WS | -2.74 | Relay (... Calculated Property | |
| logPoct/wat | -0.226 | Crippen Calculated Property | |
| McVol | 120.860 | ml/mol | McGowan Calculated Property |
| Pc | 4046.64 | kPa | Joback Calculated Property |
| Tboil | 469.99 | K | Relay (... Calculated Property |
| Tc | 804.89 | K | Relay (... Calculated Property |
| Tfus | 323.60 | K | Relay (... Calculated Property |
| Vc | 0.385 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [326.21; 352.28] | J/mol×K | [845.29; 1126.15] | 
|
| Cp,gas | 326.21 | J/mol×K | 845.29 | Joback Calculated Property |
| Cp,gas | 331.74 | J/mol×K | 892.10 | Joback Calculated Property |
| Cp,gas | 336.66 | J/mol×K | 938.91 | Joback Calculated Property |
| Cp,gas | 341.07 | J/mol×K | 985.72 | Joback Calculated Property |
| Cp,gas | 345.08 | J/mol×K | 1032.53 | Joback Calculated Property |
| Cp,gas | 348.78 | J/mol×K | 1079.34 | Joback Calculated Property |
| Cp,gas | 352.28 | J/mol×K | 1126.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butyronitrile, 4,4,4-trinitro-.
Sources
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