- InChI
- InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
- InChI Key
- QWZNCAFWRZZJMA-UHFFFAOYSA-N
- Formula
- C8H5Cl2N
- SMILES
- N#CCc1ccc(Cl)c(Cl)c1
- Molecular Weight1
- 186.04
- CAS
- 3218-49-3
- Other Names
-
- 3,4-Dichlorobenzyl cyanide
- Benzeneacetonitrile, 3,4-dichloro-
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.4979 | Relay (1.0) Calculated Property | |
| ΔfG° | 218.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 132.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.059 | Crippen Calculated Property | |
| McVol | 125.680 | ml/mol | McGowan Calculated Property |
| Pc | 3142.03 | kPa | Joback Calculated Property |
| Tboil | 547.43 | K | Relay (1.0) Calculated Property |
| Tc | 810.53 | K | Relay (1.0) Calculated Property |
| Tfus | 330.29 | K | Relay (1.0) Calculated Property |
| Vc | 0.451 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [241.66; 282.61] | J/mol×K | [596.02; 838.45] | 
|
| Cp,gas | 241.66 | J/mol×K | 596.02 | Joback Calculated Property |
| Cp,gas | 249.88 | J/mol×K | 636.43 | Joback Calculated Property |
| Cp,gas | 257.50 | J/mol×K | 676.83 | Joback Calculated Property |
| Cp,gas | 264.56 | J/mol×K | 717.24 | Joback Calculated Property |
| Cp,gas | 271.08 | J/mol×K | 757.64 | Joback Calculated Property |
| Cp,gas | 277.09 | J/mol×K | 798.05 | Joback Calculated Property |
| Cp,gas | 282.61 | J/mol×K | 838.45 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 443.20 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to 3,4-Dichlorophenylacetonitrile.
Sources
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