- InChI
- InChI=1S/C14H11NO4S/c16-14(10-20-13-4-2-1-3-5-13)19-12-8-6-11(7-9-12)15(17)18/h1-9H,10H2
- InChI Key
- BMVZFCUYQCRMRJ-UHFFFAOYSA-N
- Formula
- C14H11NO4S
- SMILES
-
O=C(CSc1ccccc1)Oc1ccc([N+](=O)
[O-])cc1 - Molecular Weight1
- 289.31
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.6895 | Relay (1.0) Calculated Property | |
| ΔfG° | 116.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -139.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.292 | Crippen Calculated Property | |
| McVol | 201.810 | ml/mol | McGowan Calculated Property |
| Pc | 2953.69 | kPa | Joback Calculated Property |
| Inp | 2412.00 | NIST | |
| Tboil | 650.24 | K | Relay (1.0) Calculated Property |
| Tc | 938.33 | K | Relay (1.0) Calculated Property |
| Tfus | 387.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.693 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [556.09; 599.99] | J/mol×K | [874.97; 1149.95] | 
|
| Cp,gas | 556.09 | J/mol×K | 874.97 | Joback Calculated Property |
| Cp,gas | 566.75 | J/mol×K | 920.80 | Joback Calculated Property |
| Cp,gas | 575.98 | J/mol×K | 966.63 | Joback Calculated Property |
| Cp,gas | 583.86 | J/mol×K | 1012.46 | Joback Calculated Property |
| Cp,gas | 590.45 | J/mol×K | 1058.29 | Joback Calculated Property |
| Cp,gas | 595.80 | J/mol×K | 1104.12 | Joback Calculated Property |
| Cp,gas | 599.99 | J/mol×K | 1149.95 | Joback Calculated Property |
Similar Compounds
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Sources
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