- InChI
- InChI=1S/C13H12ClN3O/c14-12-5-3-11(4-6-12)13(18)17(9-1-7-15)10-2-8-16/h3-6H,1-2,9-10H2
- InChI Key
- ZLBDPVOLPCUMQY-UHFFFAOYSA-N
- Formula
- C13H12ClN3O
- SMILES
- N#CCCN(CCC#N)C(=O)c1ccc(Cl)cc1
- Molecular Weight1
- 261.71
- CAS
- 106472-11-1
- 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 | 0.7568 | Relay (1.0) Calculated Property | |
| ΔfG° | 397.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 97.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.610 | Crippen Calculated Property | |
| McVol | 196.820 | ml/mol | McGowan Calculated Property |
| Pc | 2111.94 | kPa | Joback Calculated Property |
| Tboil | 643.40 | K | Relay (1.0) Calculated Property |
| Tc | 890.76 | K | Relay (1.0) Calculated Property |
| Tfus | 378.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.682 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [521.44; 567.89] | J/mol×K | [836.40; 1066.73] | 
|
| Cp,gas | 521.44 | J/mol×K | 836.40 | Joback Calculated Property |
| Cp,gas | 530.88 | J/mol×K | 874.79 | Joback Calculated Property |
| Cp,gas | 539.57 | J/mol×K | 913.18 | Joback Calculated Property |
| Cp,gas | 547.55 | J/mol×K | 951.56 | Joback Calculated Property |
| Cp,gas | 554.90 | J/mol×K | 989.95 | Joback Calculated Property |
| Cp,gas | 561.66 | J/mol×K | 1028.34 | Joback Calculated Property |
| Cp,gas | 567.89 | J/mol×K | 1066.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chloro-n,n-bis(2-cyanoethyl)benzamide.
Sources
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