- InChI
- InChI=1S/C9H7ClS/c1-3-7-4-5-9(11-2)8(10)6-7/h1,4-6H,2H3
- InChI Key
- YMRAHBGPMBCMLR-UHFFFAOYSA-N
- Formula
- C9H7ClS
- SMILES
- C#Cc1ccc(SC)c(Cl)c1
- Molecular Weight1
- 182.67
- CAS
- 120136-30-3
- 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 | 0.3307 | Relay (1.0) Calculated Property | |
| PAff | 868.60 | kJ/mol | NIST |
| BasG | 836.10 | kJ/mol | NIST |
| ΔfG° | 362.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 225.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.043 | Crippen Calculated Property | |
| McVol | 133.900 | ml/mol | McGowan Calculated Property |
| Pc | 3659.77 | kPa | Joback Calculated Property |
| Tboil | 527.09 | K | Relay (1.0) Calculated Property |
| Tc | 760.73 | K | Relay (1.0) Calculated Property |
| Tfus | 304.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.449 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [254.42; 308.98] | J/mol×K | [538.29; 795.02] | 
|
| Cp,gas | 254.42 | J/mol×K | 538.29 | Joback Calculated Property |
| Cp,gas | 265.37 | J/mol×K | 581.08 | Joback Calculated Property |
| Cp,gas | 275.53 | J/mol×K | 623.87 | Joback Calculated Property |
| Cp,gas | 284.94 | J/mol×K | 666.65 | Joback Calculated Property |
| Cp,gas | 293.63 | J/mol×K | 709.44 | Joback Calculated Property |
| Cp,gas | 301.63 | J/mol×K | 752.23 | Joback Calculated Property |
| Cp,gas | 308.98 | J/mol×K | 795.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Cl-4-CH3S-C6H3-CCH.
Sources
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