- InChI
- InChI=1S/C4H2N2O4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H
- InChI Key
- RZKBGZBDWAUWMC-UHFFFAOYSA-N
- Formula
- C4H2N2O4S
- SMILES
-
O=[N+]([O-])c1csc([N+](=O)[O-]
)c1 - Molecular Weight1
- 174.13
- CAS
- 5347-12-6
- Other Names
-
- Thiophene, 2,4-dinitro-
- 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).
- 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor 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 | 0.5712 | Relay (1.0) Calculated Property | |
| ΔfG° | 211.31 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 124.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 71.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.33 | eV | NIST |
| log10WS | -2.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.564 | Crippen Calculated Property | |
| McVol | 98.950 | ml/mol | McGowan Calculated Property |
| Pc | 4652.40 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 524.74 | K | Relay (1.0) Calculated Property |
| Tc | 806.73 | K | Relay (1.0) Calculated Property |
| Tfus | 360.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.340 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 59.70 | kJ/mol | 455.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.30; 202.66] | kPa | [388.00; 598.89] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.72922e+01 | |||
| Coefficient B | -7.17509e+03 | |||
| Temperature range, min. | 388.00 | |||
| Temperature range, max. | 598.89 | |||
| Pvap | 0.30 | kPa | 388.00 | Calculated Property |
| Pvap | 0.86 | kPa | 411.43 | Calculated Property |
| Pvap | 2.21 | kPa | 434.86 | Calculated Property |
| Pvap | 5.14 | kPa | 458.30 | Calculated Property |
| Pvap | 11.00 | kPa | 481.73 | Calculated Property |
| Pvap | 21.95 | kPa | 505.16 | Calculated Property |
| Pvap | 41.19 | kPa | 528.59 | Calculated Property |
| Pvap | 73.29 | kPa | 552.03 | Calculated Property |
| Pvap | 124.43 | kPa | 575.46 | Calculated Property |
| Pvap | 202.66 | kPa | 598.89 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Dinitrothiophene.
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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