- InChI
- InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
- InChI Key
- WLHCBQAPPJAULW-UHFFFAOYSA-N
- Formula
- C7H8S
- SMILES
- Cc1ccc(S)cc1
- Molecular Weight1
- 124.20
- CAS
- 106-45-6
- Other Names
-
- 1-Mercapto-4-methylbenzene
- 4-Methylbenzenethiol
- 4-Methylphenyl mercaptan
- 4-Methylthiophenol
- 4-Thiocresol
- 4-Toluenethiol
- NSC 2227
- USAF EK-510
- p-Mercaptotoluene
- p-Methylbenzenethiol
- p-Methylbenzenthiol
- p-Methylphenyl mercaptan
- p-Methylthiophenol
- p-Thiocresol
- p-Thiolcresol
- p-Toluenethiol
- p-Tolyl mercaptan
- p-Tolylthiol
- p-Tolylthiophenol
- toluene-4-thiol
- 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).
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | 140.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 75.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.85 | kJ/mol | Joback Calculated Property |
| IE | [8.00; 8.33] | eV |
|
| IE | 8.00 | eV | NIST |
| IE | 8.33 | eV | NIST |
| log10WS | -2.46 | Crippen Calculated Property | |
| logPoct/wat | 2.284 | Crippen Calculated Property | |
| McVol | 102.080 | ml/mol | McGowan Calculated Property |
| Pc | 4385.77 | kPa | Joback Calculated Property |
| Inp | [1047.00; 1082.00] |
|
|
| Inp | 1048.00 | NIST | |
| Inp | 1048.00 | NIST | |
| Inp | Outlier 1082.00 | NIST | |
| Inp | 1047.00 | NIST | |
| Inp | 1048.00 | NIST | |
| Inp | 1048.00 | NIST | |
| Tboil | 468.20 | K | NIST |
| Tc | 694.66 | K | Joback Calculated Property |
| Tfus | 244.05 | K | Joback Calculated Property |
| Vc | 0.373 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [181.55; 239.70] | J/mol×K | [454.08; 694.66] |
|
| Cp,gas | 181.55 | J/mol×K | 454.08 | Joback Calculated Property |
| Cp,gas | 192.97 | J/mol×K | 494.18 | Joback Calculated Property |
| Cp,gas | 203.66 | J/mol×K | 534.27 | Joback Calculated Property |
| Cp,gas | 213.64 | J/mol×K | 574.37 | Joback Calculated Property |
| Cp,gas | 222.96 | J/mol×K | 614.47 | Joback Calculated Property |
| Cp,gas | 231.63 | J/mol×K | 654.56 | Joback Calculated Property |
| Cp,gas | 239.70 | J/mol×K | 694.66 | Joback Calculated Property |
| ΔvapH | [46.50; 48.10] | kJ/mol | [425.00; 425.00] |
|
| ΔvapH | 48.10 | kJ/mol | 425.00 | NIST |
| ΔvapH | 46.50 | kJ/mol | 425.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.22; 202.65] | kPa | [317.15; 497.88] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.45817e+01 | |||
| Coefficient B | -3.95478e+03 | |||
| Coefficient C | -7.12680e+01 | |||
| Temperature range, min. | 317.15 | |||
| Temperature range, max. | 497.88 | |||
| Pvap | 0.22 | kPa | 317.15 | Calculated Property |
| Pvap | 0.75 | kPa | 337.23 | Calculated Property |
| Pvap | 2.13 | kPa | 357.31 | Calculated Property |
| Pvap | 5.27 | kPa | 377.39 | Calculated Property |
| Pvap | 11.68 | kPa | 397.47 | Calculated Property |
| Pvap | 23.60 | kPa | 417.56 | Calculated Property |
| Pvap | 44.13 | kPa | 437.64 | Calculated Property |
| Pvap | 77.33 | kPa | 457.72 | Calculated Property |
| Pvap | 128.20 | kPa | 477.80 | Calculated Property |
| Pvap | 202.65 | kPa | 497.88 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenethiol, 4-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.