- InChI
- InChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11)
- InChI Key
- DLJZIPVEVJOKHB-UHFFFAOYSA-N
- Formula
- C7H5N3O3
- SMILES
-
O=c1[nH]c2ccc([N+](=O)[O-])cc2
[nH]1 - Molecular Weight1
- 179.13
- CAS
- 93-84-5
- Other Names
-
- 2H-Benzimidazol-2-one, 1,3-dihydro-5-nitro-
- 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 | 0.6552 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -3045.50 ± 0.25 | kJ/mol | NIST |
| ΔfG° | 166.95 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -37.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -424.00 ± 0.25 | kJ/mol | NIST |
| ΔvapH° | 113.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.199 | Crippen Calculated Property | |
| McVol | 113.820 | ml/mol | McGowan Calculated Property |
| Pc | 5490.79 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 612.10 | K | Relay (1.0) Calculated Property |
| Tc | 954.90 | K | Relay (1.0) Calculated Property |
| Tfus | 553.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.413 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-dihydro-5-nitro-2H-benzimidazol-2-one.
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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