- InChI
- InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
- InChI Key
- NHAUBUMQRJWWAT-UHFFFAOYSA-N
- Formula
- C8H10S
- SMILES
- Cc1ccc(C)c(S)c1
- Molecular Weight1
- 138.24
- CAS
- 4001-61-0
- Other Names
-
- 2,5-Dimethylbenzenethiol
- Benzenethiol, 2,5-dimethyl-
- ω : Acentric Factor.
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.3694 | Relay (1.0) Calculated Property | |
| ΔfG° | 139.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 48.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.38 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.592 | Crippen Calculated Property | |
| McVol | 116.170 | ml/mol | McGowan Calculated Property |
| Pc | 3805.69 | kPa | Joback Calculated Property |
| Inp | [1206.20; 1206.20] |
|
|
| Inp | 1206.20 | NIST | |
| Inp | 1206.20 | NIST | |
| Tboil | 485.25 | K | Relay (1.0) Calculated Property |
| Tc | 706.45 | K | Relay (1.0) Calculated Property |
| Tfus | 303.26 | K | Relay (1.0) Calculated Property |
| Vc | 0.407 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 399.50 | K | 6.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [143.82; 332.82] | 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 | 5.20000e+00 | |||
| Coefficient B | 5.93240e-01 | |||
| Coefficient C | -3.30920e-04 | |||
| Coefficient D | 6.53000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 143.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 176.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 205.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 231.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 255.08 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 275.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 293.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 308.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 321.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 332.82 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [356.02; 519.93] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.39532e+01 | |||
| Coefficient B | -3.85293e+03 | |||
| Coefficient C | -7.40760e+01 | |||
| Temperature range, min. | 356.02 | |||
| Temperature range, max. | 519.93 | |||
| Pvap | 1.33 | kPa | 356.02 | Calculated Property |
| Pvap | 3.05 | kPa | 374.23 | Calculated Property |
| Pvap | 6.37 | kPa | 392.44 | Calculated Property |
| Pvap | 12.25 | kPa | 410.66 | Calculated Property |
| Pvap | 22.05 | kPa | 428.87 | Calculated Property |
| Pvap | 37.48 | kPa | 447.08 | Calculated Property |
| Pvap | 60.62 | kPa | 465.29 | Calculated Property |
| Pvap | 93.94 | kPa | 483.51 | Calculated Property |
| Pvap | 140.25 | kPa | 501.72 | Calculated Property |
| Pvap | 202.65 | kPa | 519.93 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,5-DIMETHYLTHIOPHENOL.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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