- InChI
- InChI=1S/C4H2ClNO2/c5-4(7)3-1-2-6-8-3/h1-2H
- InChI Key
- NASLINFISOTVJJ-UHFFFAOYSA-N
- Formula
- C4H2ClNO2
- SMILES
- O=C(Cl)c1ccno1
- Molecular Weight1
- 131.52
- CAS
- 62348-13-4
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : 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).
- Inp : Non-polar retention indices.
- 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 | 0.4460 | Relay (... Calculated Property | |
| ΔfG° | -68.86 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -120.22 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 55.87 | kJ/mol | Relay (... Calculated Property |
| IE | 10.54 | eV | Relay (... Calculated Property |
| log10WS | -0.93 | Relay (... Calculated Property | |
| logPoct/wat | 1.054 | Crippen Calculated Property | |
| McVol | 77.420 | ml/mol | McGowan Calculated Property |
| Pc | 5177.38 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 918.00 | NIST | |
| Tboil | 472.84 | K | Relay (... Calculated Property |
| Tc | 702.34 | K | Relay (... Calculated Property |
| Tfus | 324.18 | K | Relay (... Calculated Property |
| Vc | 0.306 | m3/kmol | Relay (... Calculated Property |
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)
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Sources
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- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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