- InChI
- InChI=1S/C10H9N3O3/c1-6-4-10(14)12-8-3-2-7(13(15)16)5-9(8)11-6/h2-3,5H,4H2,1H3,(H,12,14)
- InChI Key
- XRCMCWYNHVSDJX-UHFFFAOYSA-N
- Formula
- C10H9N3O3
- SMILES
-
CC1=Nc2cc([N+](=O)[O-])ccc2NC(
=O)C1 - Molecular Weight1
- 219.20
- CAS
- 37546-86-4
- 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).
- 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 | 0.6596 | Relay (... Calculated Property | |
| ΔfG° | 308.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 7.29 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 34.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.19 | kJ/mol | Relay (... Calculated Property |
| IE | 8.52 | eV | Relay (... Calculated Property |
| log10WS | -2.84 | Relay (... Calculated Property | |
| logPoct/wat | 2.029 | Crippen Calculated Property | |
| McVol | 151.790 | ml/mol | McGowan Calculated Property |
| Pc | 4056.96 | kPa | Joback Calculated Property |
| Tboil | 607.23 | K | Relay (... Calculated Property |
| Tc | 942.32 | K | Relay (... Calculated Property |
| Tfus | 501.60 | K | Relay (... Calculated Property |
| Vc | 0.525 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [443.74; 494.46] | J/mol×K | [810.84; 1100.61] | 
|
| Cp,gas | 443.74 | J/mol×K | 810.84 | Joback Calculated Property |
| Cp,gas | 456.58 | J/mol×K | 859.14 | Joback Calculated Property |
| Cp,gas | 467.71 | J/mol×K | 907.43 | Joback Calculated Property |
| Cp,gas | 477.10 | J/mol×K | 955.73 | Joback Calculated Property |
| Cp,gas | 484.72 | J/mol×K | 1004.02 | Joback Calculated Property |
| Cp,gas | 490.51 | J/mol×K | 1052.32 | Joback Calculated Property |
| Cp,gas | 494.46 | J/mol×K | 1100.61 | Joback Calculated Property |
Similar Compounds
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Sources
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