- InChI
- InChI=1S/C5H2N2O2S/c6-2-4-1-5(7(8)9)10-3-4/h1,3H
- InChI Key
- NACMZLGGHMPMKQ-UHFFFAOYSA-N
- Formula
- C5H2N2O2S
- SMILES
- N#Cc1csc([N+](=O)[O-])c1
- Molecular Weight1
- 154.15
- CAS
- 42137-24-6
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : 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 | 0.4935 | Relay (1.0) Calculated Property | |
| ΔfG° | 283.51 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 246.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 67.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.528 | Crippen Calculated Property | |
| McVol | 97.000 | ml/mol | McGowan Calculated Property |
| Pc | 4389.81 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 539.49 | K | Relay (1.0) Calculated Property |
| Tc | 809.61 | K | Relay (1.0) Calculated Property |
| Tfus | 392.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.336 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-Nitrothiophene-4-carbonitrile.
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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