- InChI
- InChI=1S/C9H7ClO/c1-3-7-4-5-9(11-2)8(10)6-7/h1,4-6H,2H3
- InChI Key
- CQJNAMMLEBMXFO-UHFFFAOYSA-N
- Formula
- C9H7ClO
- SMILES
- C#Cc1ccc(OC)c(Cl)c1
- Molecular Weight1
- 166.60
- CAS
- 120136-29-0
- 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 | 0.3959 | Relay (... Calculated Property | |
| PAff | 871.90 | kJ/mol | NIST |
| BasG | 839.50 | kJ/mol | NIST |
| ΔfG° | 224.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 101.72 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 20.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.84 | kJ/mol | Relay (... Calculated Property |
| IE | 8.22 | eV | Relay (... Calculated Property |
| log10WS | -3.45 | Relay (... Calculated Property | |
| logPoct/wat | 2.330 | Crippen Calculated Property | |
| McVol | 123.420 | ml/mol | McGowan Calculated Property |
| Pc | 3513.74 | kPa | Joback Calculated Property |
| Tboil | 491.75 | K | Relay (... Calculated Property |
| Tc | 731.44 | K | Relay (... Calculated Property |
| Tfus | 317.86 | K | Relay (... Calculated Property |
| Vc | 0.424 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [233.10; 287.16] | J/mol×K | [491.93; 722.66] | 
|
| Cp,gas | 233.10 | J/mol×K | 491.93 | Joback Calculated Property |
| Cp,gas | 243.53 | J/mol×K | 530.39 | Joback Calculated Property |
| Cp,gas | 253.37 | J/mol×K | 568.84 | Joback Calculated Property |
| Cp,gas | 262.63 | J/mol×K | 607.30 | Joback Calculated Property |
| Cp,gas | 271.34 | J/mol×K | 645.75 | Joback Calculated Property |
| Cp,gas | 279.52 | J/mol×K | 684.21 | Joback Calculated Property |
| Cp,gas | 287.16 | J/mol×K | 722.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Cl-4-CH3O-C6H3-CCH.
Sources
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