- InChI
- InChI=1S/C12H12ClN3O3/c1-2-15(7-3-6-14)12(17)10-5-4-9(16(18)19)8-11(10)13/h4-5,8H,2-3,7H2,1H3
- InChI Key
- ZJEUOHDSILHGGR-UHFFFAOYSA-N
- Formula
- C12H12ClN3O3
- SMILES
-
CCN(CCC#N)C(=O)c1ccc([N+](=O)[
O-])cc1Cl - Molecular Weight1
- 281.69
- CAS
- 22977-91-9
- 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° | 281.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 15.91 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.15 | kJ/mol | Joback Calculated Property |
| log10WS | -4.07 | Crippen Calculated Property | |
| logPoct/wat | 2.624 | Crippen Calculated Property | |
| McVol | 198.770 | ml/mol | McGowan Calculated Property |
| Pc | 2361.07 | kPa | Joback Calculated Property |
| Tboil | 868.26 | K | Joback Calculated Property |
| Tc | 1109.74 | K | Joback Calculated Property |
| Tfus | 597.38 | K | Joback Calculated Property |
| Vc | 0.780 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [543.85; 589.41] | J/mol×K | [868.26; 1109.74] | 
|
| Cp,gas | 543.85 | J/mol×K | 868.26 | Joback Calculated Property |
| Cp,gas | 553.32 | J/mol×K | 908.51 | Joback Calculated Property |
| Cp,gas | 561.95 | J/mol×K | 948.75 | Joback Calculated Property |
| Cp,gas | 569.82 | J/mol×K | 989.00 | Joback Calculated Property |
| Cp,gas | 576.98 | J/mol×K | 1029.25 | Joback Calculated Property |
| Cp,gas | 583.49 | J/mol×K | 1069.50 | Joback Calculated Property |
| Cp,gas | 589.41 | J/mol×K | 1109.74 | Joback Calculated Property |
Similar Compounds
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Sources
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