- InChI
- InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
- InChI Key
- LXUNZSDDXMPKLP-UHFFFAOYSA-N
- Formula
- C7H8S
- SMILES
- Cc1ccccc1S
- Molecular Weight1
- 124.20
- CAS
- 137-06-4
- Other Names
-
- 2-Methylbenzenethiol
- 2-Methylbenzothiol
- 2-Methylphenylthiol
- 2-Methylthiophenol
- 2-Toluenethiol
- NSC 80655
- USAF EK-2676
- o-Mercaptotoluene
- o-Methylbenzenethiol
- o-Methylthiophenol
- o-Thiocresol
- o-Toluenethiol
- o-Tolyl mercaptan
- toluene-2-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).
- 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 | 8.31 | 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 |
| 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 | [46.60; 48.10] | kJ/mol | [420.00; 424.50] |
|
| ΔvapH | 46.60 | kJ/mol | 420.00 | NIST |
| ΔvapH | 48.10 | kJ/mol | 424.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [343.23; 499.04] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.45809e+01 | |||
| Coefficient B | -4.10903e+03 | |||
| Coefficient C | -5.57550e+01 | |||
| Temperature range, min. | 343.23 | |||
| Temperature range, max. | 499.04 | |||
| Pvap | 1.33 | kPa | 343.23 | Calculated Property |
| Pvap | 3.00 | kPa | 360.54 | Calculated Property |
| Pvap | 6.20 | kPa | 377.85 | Calculated Property |
| Pvap | 11.88 | kPa | 395.17 | Calculated Property |
| Pvap | 21.37 | kPa | 412.48 | Calculated Property |
| Pvap | 36.43 | kPa | 429.79 | Calculated Property |
| Pvap | 59.22 | kPa | 447.10 | Calculated Property |
| Pvap | 92.39 | kPa | 464.42 | Calculated Property |
| Pvap | 139.03 | kPa | 481.73 | Calculated Property |
| Pvap | 202.64 | kPa | 499.04 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenethiol, 2-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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