- InChI
- InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
- InChI Key
- LOQLDQJTSMKBJU-UHFFFAOYSA-N
- Formula
- C8H6ClN
- SMILES
- N#Cc1ccc(CCl)cc1
- Molecular Weight1
- 151.59
- CAS
- 874-86-2
- Other Names
-
- 3-Cyanobenzylchloride
- 4-(CH2Cl)-C6H4-CN
- 4-(chloromethyl)benzonitrile
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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 | 0.4412 | Relay (1.0) Calculated Property | |
| PAff | 812.80 | kJ/mol | NIST |
| BasG | 782.10 | kJ/mol | NIST |
| ΔfG° | 240.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 129.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.297 | Crippen Calculated Property | |
| McVol | 113.440 | ml/mol | McGowan Calculated Property |
| Pc | 3333.53 | kPa | Joback Calculated Property |
| Tboil | 527.16 | K | Relay (1.0) Calculated Property |
| Tc | 769.28 | K | Relay (1.0) Calculated Property |
| Tfus | 340.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.403 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.76; 269.27] | J/mol×K | [553.61; 791.13] | 
|
| Cp,gas | 222.76 | J/mol×K | 553.61 | Joback Calculated Property |
| Cp,gas | 232.04 | J/mol×K | 593.20 | Joback Calculated Property |
| Cp,gas | 240.67 | J/mol×K | 632.78 | Joback Calculated Property |
| Cp,gas | 248.68 | J/mol×K | 672.37 | Joback Calculated Property |
| Cp,gas | 256.09 | J/mol×K | 711.95 | Joback Calculated Property |
| Cp,gas | 262.95 | J/mol×K | 751.54 | Joback Calculated Property |
| Cp,gas | 269.27 | J/mol×K | 791.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 4-(chloromethyl)-.
Sources
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