- InChI
- InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H
- InChI Key
- JIZRGGUCOQKGQD-UHFFFAOYSA-N
- Formula
- C4H3NO2S
- SMILES
- O=[N+]([O-])c1cccs1
- Molecular Weight1
- 129.14
- CAS
- 609-40-5
- Other Names
-
- 2-Nitrothiofene
- 2-Nitrothiophene
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 116.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.57; 9.77] | eV |
|
| IE | 9.57 | eV | NIST |
| IE | 9.77 ± 0.05 | eV | NIST |
| IE | 9.77 | eV | NIST |
| IE | 9.71 | eV | NIST |
| IE | 9.73 ± 0.05 | eV | NIST |
| log10WS | -2.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.656 | Crippen Calculated Property | |
| McVol | 81.530 | ml/mol | McGowan Calculated Property |
| Tboil | 497.70 | K | NIST |
| Tfus | 298.56 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [48.60; 50.40] | kJ/mol | [409.50; 410.50] |
|
| ΔvapH | 50.40 | kJ/mol | 409.50 | NIST |
| ΔvapH | 48.60 | kJ/mol | 410.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [368.99; 526.55] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.77668e+01 | |||
| Coefficient B | -6.82769e+03 | |||
| Coefficient C | 2.16250e+01 | |||
| Temperature range, min. | 368.99 | |||
| Temperature range, max. | 526.55 | |||
| Pvap | 1.33 | kPa | 368.99 | Calculated Property |
| Pvap | 2.82 | kPa | 386.50 | Calculated Property |
| Pvap | 5.61 | kPa | 404.00 | Calculated Property |
| Pvap | 10.58 | kPa | 421.51 | Calculated Property |
| Pvap | 19.01 | kPa | 439.02 | Calculated Property |
| Pvap | 32.70 | kPa | 456.52 | Calculated Property |
| Pvap | 54.15 | kPa | 474.03 | Calculated Property |
| Pvap | 86.63 | kPa | 491.54 | Calculated Property |
| Pvap | 134.37 | kPa | 509.04 | Calculated Property |
| Pvap | 202.66 | kPa | 526.55 | Calculated Property |
Similar Compounds
Find more compounds similar to Thiophene, 2-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
- The Yaws Handbook of Vapor Pressure
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