- InChI
- InChI=1S/C10H6N2O3S2/c13-9-8(17-10(16)11-9)5-6-2-1-3-7(4-6)12(14)15/h1-5H,(H,11,13,16)/b8-5+
- InChI Key
- AVXJAQDWWJILLN-VMPITWQZSA-N
- Formula
- C10H6N2O3S2
- SMILES
-
O=C1NC(=S)SC1=Cc1cccc([N+](=O)
[O-])c1 - Molecular Weight1
- 266.30
- CAS
- 6301-12-8
- 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).
- 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 | 0.5864 | Relay (1.0) Calculated Property | |
| ΔfG° | 357.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 69.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.084 | Crippen Calculated Property | |
| McVol | 170.210 | ml/mol | McGowan Calculated Property |
| Pc | 4504.30 | kPa | Joback Calculated Property |
| Tboil | 624.98 | K | Relay (1.0) Calculated Property |
| Tc | 972.29 | K | Relay (1.0) Calculated Property |
| Tfus | 462.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.551 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [429.68; 473.44] | J/mol×K | [875.13; 1185.79] | 
|
| Cp,gas | 429.68 | J/mol×K | 875.13 | Joback Calculated Property |
| Cp,gas | 439.25 | J/mol×K | 926.91 | Joback Calculated Property |
| Cp,gas | 447.78 | J/mol×K | 978.68 | Joback Calculated Property |
| Cp,gas | 455.36 | J/mol×K | 1030.46 | Joback Calculated Property |
| Cp,gas | 462.10 | J/mol×K | 1082.24 | Joback Calculated Property |
| Cp,gas | 468.10 | J/mol×K | 1134.01 | Joback Calculated Property |
| Cp,gas | 473.44 | J/mol×K | 1185.79 | Joback Calculated Property |
Similar Compounds
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Sources
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