- InChI
- InChI=1S/C9H8S/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
- InChI Key
- LLDBWBLRNOTXLL-UHFFFAOYSA-N
- Formula
- C9H8S
- SMILES
- C#Cc1ccc(SC)cc1
- Molecular Weight1
- 148.22
- CAS
- 56041-85-1
- 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 | 0.3059 | Relay (1.0) Calculated Property | |
| PAff | 886.60 | kJ/mol | NIST |
| BasG | 854.10 | kJ/mol | NIST |
| ΔfG° | 383.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 283.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.390 | Crippen Calculated Property | |
| McVol | 121.660 | ml/mol | McGowan Calculated Property |
| Pc | 3901.37 | kPa | Joback Calculated Property |
| Tboil | 510.68 | K | Relay (1.0) Calculated Property |
| Tc | 717.12 | K | Relay (1.0) Calculated Property |
| Tfus | 307.11 | K | Relay (1.0) Calculated Property |
| Vc | 0.409 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [232.18; 293.35] | J/mol×K | [495.88; 746.36] | 
|
| Cp,gas | 232.18 | J/mol×K | 495.88 | Joback Calculated Property |
| Cp,gas | 244.38 | J/mol×K | 537.63 | Joback Calculated Property |
| Cp,gas | 255.73 | J/mol×K | 579.37 | Joback Calculated Property |
| Cp,gas | 266.26 | J/mol×K | 621.12 | Joback Calculated Property |
| Cp,gas | 276.02 | J/mol×K | 662.87 | Joback Calculated Property |
| Cp,gas | 285.03 | J/mol×K | 704.62 | Joback Calculated Property |
| Cp,gas | 293.35 | J/mol×K | 746.36 | Joback Calculated Property |
Similar Compounds
![Ethanone, 1-[4-(methylthio)phenyl]-.](data:image/png;base64,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)
Find more compounds similar to 4-CH3S-C6H4-CCH.
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