- InChI
- InChI=1S/C7H4ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
- InChI Key
- NOHQUGRVHSJYMR-UHFFFAOYSA-N
- Formula
- C7H4ClNO
- SMILES
- O=C=Nc1ccccc1Cl
- Molecular Weight1
- 153.57
- CAS
- 3320-83-0
- Other Names
-
- 2-Chlorophenyl isocyanate
- 2-Chlorophenylisocyanate
- Isocyanic acid, o-chlorophenyl ester
- o-Chlorophenyl isocyanate
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation 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 | 0.5596 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔcH°solid | -3272.00 ± 4.20 | kJ/mol | NIST |
| ΔfG° | 100.31 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -14.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -74.50 ± 4.20 | kJ/mol | NIST |
| ΔvapH° | 50.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.307 | Crippen Calculated Property | |
| McVol | 105.220 | ml/mol | McGowan Calculated Property |
| Pc | 4064.29 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tboil | 447.71 | K | Relay (1.0) Calculated Property |
| Tc | 680.90 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | 303.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.334 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-2-isocyanato-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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