- InChI
- InChI=1S/C16H12ClN/c1-12-6-2-4-8-15(12)14(11-18)10-13-7-3-5-9-16(13)17/h2-10H,1H3/b14-10+
- InChI Key
- SHNBVWVKWLZEON-GXDHUFHOSA-N
- Formula
- C16H12ClN
- SMILES
- Cc1ccccc1C(C#N)=Cc1ccccc1Cl
- Molecular Weight1
- 253.73
- CAS
- 31881-09-1
- 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 | 0.5346 | Relay (1.0) Calculated Property | |
| ΔfG° | 482.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 302.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.713 | Crippen Calculated Property | |
| McVol | 198.100 | ml/mol | McGowan Calculated Property |
| Pc | 2210.37 | kPa | Joback Calculated Property |
| Tboil | 628.65 | K | Relay (1.0) Calculated Property |
| Tc | 916.34 | K | Relay (1.0) Calculated Property |
| Tfus | 354.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.694 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [498.28; 561.86] | J/mol×K | [772.35; 1031.54] | 
|
| Cp,gas | 498.28 | J/mol×K | 772.35 | Joback Calculated Property |
| Cp,gas | 511.13 | J/mol×K | 815.55 | Joback Calculated Property |
| Cp,gas | 522.93 | J/mol×K | 858.75 | Joback Calculated Property |
| Cp,gas | 533.79 | J/mol×K | 901.94 | Joback Calculated Property |
| Cp,gas | 543.83 | J/mol×K | 945.14 | Joback Calculated Property |
| Cp,gas | 553.14 | J/mol×K | 988.34 | Joback Calculated Property |
| Cp,gas | 561.86 | J/mol×K | 1031.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to o-Chlorobenzylidene-2-methylphenylacetonitrile.
Sources
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