- InChI
- InChI=1S/C13H14ClN3O3/c1-2-3-7-16(8-6-15)13(18)11-5-4-10(17(19)20)9-12(11)14/h4-5,9H,2-3,7-8H2,1H3
- InChI Key
- RTNZVWIHJYVKOO-UHFFFAOYSA-N
- Formula
- C13H14ClN3O3
- SMILES
-
CCCCN(CC#N)C(=O)c1ccc([N+](=O)
[O-])cc1Cl - Molecular Weight1
- 295.72
- CAS
- 22977-94-2
- 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° | 290.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -4.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 44.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.37 | kJ/mol | Joback Calculated Property |
| log10WS | -4.49 | Crippen Calculated Property | |
| logPoct/wat | 3.014 | Crippen Calculated Property | |
| McVol | 212.860 | ml/mol | McGowan Calculated Property |
| Pc | 2155.30 | kPa | Joback Calculated Property |
| Tboil | 891.14 | K | Joback Calculated Property |
| Tc | 1129.38 | K | Joback Calculated Property |
| Tfus | 608.65 | K | Joback Calculated Property |
| Vc | 0.837 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [598.31; 646.25] | J/mol×K | [891.14; 1129.38] | 
|
| Cp,gas | 598.31 | J/mol×K | 891.14 | Joback Calculated Property |
| Cp,gas | 608.19 | J/mol×K | 930.85 | Joback Calculated Property |
| Cp,gas | 617.24 | J/mol×K | 970.55 | Joback Calculated Property |
| Cp,gas | 625.50 | J/mol×K | 1010.26 | Joback Calculated Property |
| Cp,gas | 633.05 | J/mol×K | 1049.97 | Joback Calculated Property |
| Cp,gas | 639.94 | J/mol×K | 1089.68 | Joback Calculated Property |
| Cp,gas | 646.25 | J/mol×K | 1129.38 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzamide, n-butyl-2-chloro-n-cyanomethyl-4-nitro-.
Sources
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