- InChI
- InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
- InChI Key
- HNKJADCVZUBCPG-UHFFFAOYSA-N
- Formula
- C7H8S
- SMILES
- CSc1ccccc1
- Molecular Weight1
- 124.20
- CAS
- 100-68-5
- Other Names
-
- (1-Thiaethyl)benzene
- (Methylthio)benzene
- 1-Phenyl-1-thiaethane
- Anisole, thio-
- Methyl phenyl sulfide
- Methyl phenyl sulphide
- NSC 57916
- Phenyl methyl sulfide
- Phenylthiomethane
- Sulfide, methyl phenyl
- Thioanisol
- Thioanisole
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| PAff | 872.60 | kJ/mol | NIST |
| BasG | 843.70 | kJ/mol | NIST |
| ΔcH°liquid | [-4547.80; -4543.20] | kJ/mol |
|
| ΔcH°liquid | -4543.20 ± 3.60 | kJ/mol | NIST |
| ΔcH°liquid | -4547.80 ± 2.00 | kJ/mol | NIST |
| ΔfG° | 153.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [97.28; 98.00] | kJ/mol |
|
| ΔfH°gas | 97.28 ± 0.84 | kJ/mol | NIST |
| ΔfH°gas | 98.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°liquid | [43.30; 48.00] | kJ/mol |
|
| ΔfH°liquid | 43.30 ± 0.71 | kJ/mol | NIST |
| ΔfH°liquid | 48.00 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 12.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.27 | kJ/mol | Joback Calculated Property |
| IE | [7.90; 8.90] | eV |
|
| IE | 7.94 ± 0.02 | eV | NIST |
| IE | 7.93 | eV | NIST |
| IE | 7.96 ± 0.01 | eV | NIST |
| IE | 8.08 | eV | NIST |
| IE | 7.92 ± 0.02 | eV | NIST |
| IE | 7.90 ± 0.15 | eV | NIST |
| IE | Outlier 8.90 | eV | NIST |
| IE | 8.07 | eV | NIST |
| IE | 8.04 | eV | NIST |
| IE | 8.02 | eV | NIST |
| IE | 8.60 | eV | NIST |
| IE | 8.07 | eV | NIST |
| IE | 8.07 | eV | NIST |
| log10WS | [-2.39; -2.39] |
|
|
| log10WS | -2.39 | Aq. Sol... | |
| log10WS | -2.39 | Estimat... | |
| logPoct/wat | 2.409 | Crippen Calculated Property | |
| McVol | 102.080 | ml/mol | McGowan Calculated Property |
| Pc | 4050.00 | kPa | Critica... |
| Inp | [1061.00; 1106.00] |
|
|
| Inp | 1106.00 | NIST | |
| Inp | 1106.00 | NIST | |
| Inp | 1061.00 | NIST | |
| Inp | 1068.00 | NIST | |
| I | 1574.00 | NIST | |
| S°liquid | 252.50 | J/mol×K | NIST |
| Tboil | [459.00; 467.00] | K |
|
| Tboil | 461.20 | K | NIST |
| Tboil | 459.00 ± 4.00 | K | NIST |
| Tboil | 467.00 ± 3.00 | K | NIST |
| Tc | 693.79 | K | Joback Calculated Property |
| Tfus | 229.47 | K | Joback Calculated Property |
| Ttriple | 256.44 ± 0.01 | K | NIST |
| Vc | 0.373 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [182.64; 243.48] | J/mol×K | [455.02; 693.79] |
|
| Cp,gas | 182.64 | J/mol×K | 455.02 | Joback Calculated Property |
| Cp,gas | 194.62 | J/mol×K | 494.82 | Joback Calculated Property |
| Cp,gas | 205.83 | J/mol×K | 534.61 | Joback Calculated Property |
| Cp,gas | 216.30 | J/mol×K | 574.41 | Joback Calculated Property |
| Cp,gas | 226.04 | J/mol×K | 614.20 | Joback Calculated Property |
| Cp,gas | 235.09 | J/mol×K | 654.00 | Joback Calculated Property |
| Cp,gas | 243.48 | J/mol×K | 693.79 | Joback Calculated Property |
| Cp,liquid | 206.02 | J/mol×K | 298.15 | NIST |
| ΔfusH | [14.84; 14.85] | kJ/mol | [256.40; 256.44] |
|
| ΔfusH | 14.85 | kJ/mol | 256.40 | NIST |
| ΔfusH | 14.85 | kJ/mol | 256.40 | NIST |
| ΔfusH | 14.84 | kJ/mol | 256.44 | NIST |
| ΔvapH | 47.50 | kJ/mol | 432.00 | NIST |
| ΔfusS | 57.85 | J/mol×K | 256.44 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [344.54; 489.78] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.47793e+01 | |||
| Coefficient B | -3.96663e+03 | |||
| Coefficient C | -7.08200e+01 | |||
| Temperature range, min. | 344.54 | |||
| Temperature range, max. | 489.78 | |||
| Pvap | 1.33 | kPa | 344.54 | Calculated Property |
| Pvap | 2.99 | kPa | 360.68 | Calculated Property |
| Pvap | 6.15 | kPa | 376.82 | Calculated Property |
| Pvap | 11.77 | kPa | 392.95 | Calculated Property |
| Pvap | 21.18 | kPa | 409.09 | Calculated Property |
| Pvap | 36.13 | kPa | 425.23 | Calculated Property |
| Pvap | 58.82 | kPa | 441.37 | Calculated Property |
| Pvap | 91.95 | kPa | 457.50 | Calculated Property |
| Pvap | 138.68 | kPa | 473.64 | Calculated Property |
| Pvap | 202.65 | kPa | 489.78 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, (methylthio)-.
Sources
- Crippen Method
- Critical Point and Vapor Pressure Measurements for Seven Compounds by a Low Residence Time Flow Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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