- InChI
- InChI=1S/C11H7NO4S/c13-11(10-2-1-7-17-10)16-9-5-3-8(4-6-9)12(14)15/h1-7H
- InChI Key
- QHJFYEJRQLKVEZ-UHFFFAOYSA-N
- Formula
- C11H7NO4S
- SMILES
-
O=C(Oc1ccc([N+](=O)[O-])cc1)c1
cccs1 - Molecular Weight1
- 249.24
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.6816 | Relay (1.0) Calculated Property | |
| ΔfG° | 38.56 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -138.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 98.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.876 | Crippen Calculated Property | |
| McVol | 163.840 | ml/mol | McGowan Calculated Property |
| Pc | 3463.13 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2088.00 | NIST | |
| Tboil | 611.21 | K | Relay (1.0) Calculated Property |
| Tc | 902.21 | K | Relay (1.0) Calculated Property |
| Tfus | 382.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.579 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-Thiophenecarboxylic acid, 4-nitrophenyl ester.
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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