- InChI
- InChI=1S/C12H10N2O2S/c13-9-6-7-11(14(15)16)12(8-9)17-10-4-2-1-3-5-10/h1-8H,13H2
- InChI Key
- KTUGOFDZPGGYLI-UHFFFAOYSA-N
- Formula
- C12H10N2O2S
- SMILES
-
Nc1ccc([N+](=O)[O-])c(Sc2ccccc
2)c1 - Molecular Weight1
- 246.28
- CAS
- 28819-80-9
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 390.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 224.01 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.23 | kJ/mol | Joback Calculated Property |
| log10WS | -4.17 | Crippen Calculated Property | |
| logPoct/wat | 3.328 | Crippen Calculated Property | |
| McVol | 176.170 | ml/mol | McGowan Calculated Property |
| Pc | 3664.21 | kPa | Joback Calculated Property |
| Tboil | 830.43 | K | Joback Calculated Property |
| Tc | 1124.45 | K | Joback Calculated Property |
| Tfus | 564.15 | K | Joback Calculated Property |
| Vc | 0.656 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [470.87; 519.78] | J/mol×K | [830.43; 1124.45] | 
|
| Cp,gas | 470.87 | J/mol×K | 830.43 | Joback Calculated Property |
| Cp,gas | 482.06 | J/mol×K | 879.43 | Joback Calculated Property |
| Cp,gas | 491.91 | J/mol×K | 928.44 | Joback Calculated Property |
| Cp,gas | 500.51 | J/mol×K | 977.44 | Joback Calculated Property |
| Cp,gas | 507.96 | J/mol×K | 1026.45 | Joback Calculated Property |
| Cp,gas | 514.35 | J/mol×K | 1075.45 | Joback Calculated Property |
| Cp,gas | 519.78 | J/mol×K | 1124.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Aniline, 4-nitro-3-phenylthio-.
Sources
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