- InChI
- InChI=1S/C9H10OS/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3
- InChI Key
- PJGDIRACIXOKQW-UHFFFAOYSA-N
- Formula
- C9H10OS
- SMILES
- CSc1cccc(C(C)=O)c1
- Molecular Weight1
- 166.25
- 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 | 0.4243 | Relay (1.0) Calculated Property | |
| PAff | 866.60 | kJ/mol | NIST |
| BasG | 834.70 | kJ/mol | NIST |
| ΔfG° | 31.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -100.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.58 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.611 | Crippen Calculated Property | |
| McVol | 131.830 | ml/mol | McGowan Calculated Property |
| Pc | 3517.91 | kPa | Joback Calculated Property |
| Tboil | 547.04 | K | Relay (1.0) Calculated Property |
| Tc | 757.52 | K | Relay (1.0) Calculated Property |
| Tfus | 295.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.467 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [163.13; 377.69] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.06000e+00 | |||
| Coefficient B | 6.86830e-01 | |||
| Coefficient C | -3.71060e-04 | |||
| Coefficient D | 5.98600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 163.13 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 201.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 235.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 265.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 292.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 315.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 335.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 352.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 366.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 377.69 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-CH3S-C6H4-COCH3.
Sources
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