- InChI
- InChI=1S/C10H7N3O2S/c11-6-8(10(12)16)5-7-1-3-9(4-2-7)13(14)15/h1-5H,(H2,12,16)/b8-5+
- InChI Key
- ZJUPLUDEWMWRRF-VMPITWQZSA-N
- Formula
- C10H7N3O2S
- SMILES
-
N#CC(=Cc1ccc([N+](=O)[O-])cc1)
C(N)=S - Molecular Weight1
- 233.25
- CAS
- 68029-55-0
- 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° | 560.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 417.17 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.27 | kJ/mol | Joback Calculated Property |
| log10WS | -3.94 | Crippen Calculated Property | |
| logPoct/wat | 1.788 | Crippen Calculated Property | |
| McVol | 164.530 | ml/mol | McGowan Calculated Property |
| Pc | 3589.94 | kPa | Joback Calculated Property |
| Tboil | 860.39 | K | Joback Calculated Property |
| Tc | 1144.70 | K | Joback Calculated Property |
| Tfus | 548.49 | K | Joback Calculated Property |
| Vc | 0.641 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [413.25; 460.17] | J/mol×K | [860.39; 1144.70] | 
|
| Cp,gas | 413.25 | J/mol×K | 860.39 | Joback Calculated Property |
| Cp,gas | 421.43 | J/mol×K | 907.78 | Joback Calculated Property |
| Cp,gas | 429.22 | J/mol×K | 955.16 | Joback Calculated Property |
| Cp,gas | 436.81 | J/mol×K | 1002.55 | Joback Calculated Property |
| Cp,gas | 444.37 | J/mol×K | 1049.93 | Joback Calculated Property |
| Cp,gas | 452.10 | J/mol×K | 1097.32 | Joback Calculated Property |
| Cp,gas | 460.17 | J/mol×K | 1144.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propenethioamide, 2-cyano-3-(4-nitrophenyl)-, (E)-.
Sources
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