- InChI
- InChI=1S/C4H3NO2S/c6-5(7)4-1-2-8-3-4/h1-3H
- InChI Key
- SIPCFXFCVTUAID-UHFFFAOYSA-N
- Formula
- C4H3NO2S
- SMILES
- O=[N+]([O-])c1ccsc1
- Molecular Weight1
- 129.14
- CAS
- 822-84-4
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.4106 | Relay (1.0) Calculated Property | |
| ΔfG° | 180.28 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 106.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 59.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.62; 9.78] | eV |
|
| IE | 9.62 | eV | NIST |
| IE | 9.78 | eV | NIST |
| log10WS | -1.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.656 | Crippen Calculated Property | |
| McVol | 81.530 | ml/mol | McGowan Calculated Property |
| Pc | 5233.35 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 498.20 | K | NIST |
| Tc | 749.79 | K | Relay (1.0) Calculated Property |
| Tfus | 332.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.269 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 368.20 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to 3-nitrothiophene.
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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