- InChI
- InChI=1S/C12H12ClN3O3/c1-2-6-15(7-5-14)12(17)10-4-3-9(16(18)19)8-11(10)13/h3-4,8H,2,6-7H2,1H3
- InChI Key
- YPTXIFWZSOODGM-UHFFFAOYSA-N
- Formula
- C12H12ClN3O3
- SMILES
-
CCCN(CC#N)C(=O)c1ccc([N+](=O)[
O-])cc1Cl - Molecular Weight1
- 281.69
- CAS
- 22977-93-1
- 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 | 0.7927 | Relay (... Calculated Property | |
| ΔfG° | 281.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -39.99 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 41.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.58 | kJ/mol | Relay (... Calculated Property |
| IE | 9.51 | eV | Relay (... Calculated Property |
| log10WS | -4.71 | Relay (... 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 | 616.46 | K | Relay (... Calculated Property |
| Tc | 905.42 | K | Relay (... Calculated Property |
| Tfus | 367.99 | K | Relay (... Calculated Property |
| Vc | 0.691 | m3/kmol | Relay (... 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
Find more compounds similar to Benzamide, 2-chloro-n-(cyanomethyl)-4-nitro-n-propyl-.
Sources
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