- InChI
- InChI=1S/C15H16ClN3O3/c16-14-10-12(19(21)22)6-7-13(14)15(20)18(9-8-17)11-4-2-1-3-5-11/h6-7,10-11H,1-5,9H2
- InChI Key
- DUKMGBUPFGNRBQ-UHFFFAOYSA-N
- Formula
- C15H16ClN3O3
- SMILES
-
N#CCN(C(=O)c1ccc([N+](=O)[O-])
cc1Cl)C1CCCCC1 - Molecular Weight1
- 321.76
- CAS
- 22977-95-3
- 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 | 0.7776 | Relay (... Calculated Property | |
| ΔfG° | 331.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -58.70 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 41.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.39 | kJ/mol | Relay (... Calculated Property |
| IE | 9.31 | eV | Relay (... Calculated Property |
| log10WS | -5.44 | Relay (... Calculated Property | |
| logPoct/wat | 3.547 | Crippen Calculated Property | |
| McVol | 230.180 | ml/mol | McGowan Calculated Property |
| Pc | 2181.56 | kPa | Joback Calculated Property |
| Tboil | 655.28 | K | Relay (... Calculated Property |
| Tc | 981.56 | K | Relay (... Calculated Property |
| Tfus | 395.10 | K | Relay (... Calculated Property |
| Vc | 0.786 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [700.78; 749.84] | J/mol×K | [956.45; 1216.69] | 
|
| Cp,gas | 700.78 | J/mol×K | 956.45 | Joback Calculated Property |
| Cp,gas | 711.65 | J/mol×K | 999.82 | Joback Calculated Property |
| Cp,gas | 721.31 | J/mol×K | 1043.20 | Joback Calculated Property |
| Cp,gas | 729.86 | J/mol×K | 1086.57 | Joback Calculated Property |
| Cp,gas | 737.40 | J/mol×K | 1129.94 | Joback Calculated Property |
| Cp,gas | 744.03 | J/mol×K | 1173.31 | Joback Calculated Property |
| Cp,gas | 749.84 | J/mol×K | 1216.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzamide, 2-chloro-n-(cyanomethyl)-n-cyclohexyl-4-nitro-.
Sources
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