- InChI
- InChI=1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
- InChI Key
- UKTKKMZDESVUEE-UHFFFAOYSA-N
- Formula
- C8H6ClNO
- SMILES
- Cc1ccc(N=C=O)cc1Cl
- Molecular Weight1
- 167.60
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | -3900.00 ± 24.00 | kJ/mol | NIST |
| ΔfH°gas | -77.00 ± 25.00 | kJ/mol | NIST |
| ΔfH°liquid | -126.00 ± 24.00 | kJ/mol | NIST |
| ΔvapH° | 53.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.66 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.616 | Crippen Calculated Property | |
| McVol | 119.310 | ml/mol | McGowan Calculated Property |
| Pc | 3682.02 | kPa | Joback Calculated Property |
| Tboil | 483.47 | K | Relay (1.0) Calculated Property |
| Tc | 732.02 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Similar Compounds
Find more compounds similar to 3-Chloro-4-methylphenylisocyanate.
Sources
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