- InChI
- InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H
- InChI Key
- OZFPSOBLQZPIAV-UHFFFAOYSA-N
- Formula
- C8H6N2O2
- SMILES
- O=[N+]([O-])c1ccc2[nH]ccc2c1
- Molecular Weight1
- 162.15
- CAS
- 6146-52-7
- Other Names
-
- Indole, 5-nitro-
- 5-Nitroindole
- 5-Nitro-1H-indole
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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 | 0.5538 | Relay (1.0) Calculated Property | |
| ΔfG° | 270.37 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 141.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔsubH° | 110.50 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 87.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.594 | Crippen Calculated Property | |
| McVol | 112.060 | ml/mol | McGowan Calculated Property |
| Pc | 4932.07 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 593.77 | K | Relay (1.0) Calculated Property |
| Tc | 901.06 | K | Relay (1.0) Calculated Property |
| Tfus | 449.95 | K | Relay (1.0) Calculated Property |
| Vc | 0.407 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Indole, 5-nitro-.
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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