- 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
- 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 | 0.3964 | Relay (1.0) Calculated Property | |
| ΔfG° | 183.99 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 116.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 53.53 | 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 |
| Pc | 5215.03 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 497.70 | K | NIST |
| Tc | 732.73 | K | Relay (1.0) Calculated Property |
| Tfus | 298.82 | K | Relay (1.0) Calculated Property |
| Vc | 0.275 | m3/kmol | Relay (1.0) Calculated Property |
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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