- InChI
- InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3
- InChI Key
- IQIBYAHJXQVQGB-UHFFFAOYSA-N
- Formula
- C5H12S
- SMILES
- CCC(C)(C)S
- Molecular Weight1
- 104.21
- CAS
- 1679-09-0
- Other Names
-
- 1,1-Dimethyl-1-propanethiol
- 1,1-diMethyl-1-Propylthiol
- 2-METHYLBUTANE-2-THIOL
- 2-Methybutane-2-thiol
- 2-Methyl-2-butanethiol
- 2-Methylbutan-2-thiol
- 2-tert-Pentyl mercaptan
- TERT-AMYL MERCAPTAN
- TERT-PENTYL MERCAPTAN
- 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).
- 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 |
|---|---|---|---|
| ΔcH°liquid | -4122.00 ± 0.79 | kJ/mol | NIST |
| ΔfG° | 23.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -126.90 ± 0.92 | kJ/mol | NIST |
| ΔfH°liquid | -162.60 ± 0.88 | kJ/mol | NIST |
| ΔfusH° | 5.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [35.60; 35.73] | kJ/mol |
|
| ΔvapH° | 35.73 | kJ/mol | NIST |
| ΔvapH° | 35.60 | kJ/mol | NIST |
| ΔvapH° | 35.70 | kJ/mol | NIST |
| ΔvapH° | 35.70 | kJ/mol | NIST |
| log10WS | -2.10 | Crippen Calculated Property | |
| logPoct/wat | 2.105 | Crippen Calculated Property | |
| McVol | 97.660 | ml/mol | McGowan Calculated Property |
| Pc | 3834.03 | kPa | Joback Calculated Property |
| Inp | [706.00; 730.00] |
|
|
| Inp | 728.00 | NIST | |
| Inp | 730.00 | NIST | |
| Inp | 728.00 | NIST | |
| Inp | 706.00 | NIST | |
| Inp | 728.00 | NIST | |
| I | 918.00 | NIST | |
| S°liquid | 290.12 | J/mol×K | NIST |
| Tboil | [372.30; 375.20] | K |
|
| Tboil | 375.20 | K | NIST |
| Tboil | 372.70 | K | NIST |
| Tboil | 372.30 | K | NIST |
| Tboil | 372.35 ± 0.20 | K | NIST |
| Tc | 570.10 | K | NIST |
| Tfus | 184.99 | K | Joback Calculated Property |
| Ttriple | [169.25; 169.30] | K |
|
| Ttriple | 169.30 ± 0.20 | K | NIST |
| Ttriple | 169.25 ± 0.20 | K | NIST |
| Vc | 0.358 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [169.61; 230.22] | J/mol×K | [373.43; 576.75] |
|
| Cp,gas | 169.61 | J/mol×K | 373.43 | Joback Calculated Property |
| Cp,gas | 181.27 | J/mol×K | 407.32 | Joback Calculated Property |
| Cp,gas | 192.27 | J/mol×K | 441.20 | Joback Calculated Property |
| Cp,gas | 202.63 | J/mol×K | 475.09 | Joback Calculated Property |
| Cp,gas | 212.39 | J/mol×K | 508.98 | Joback Calculated Property |
| Cp,gas | 221.58 | J/mol×K | 542.86 | Joback Calculated Property |
| Cp,gas | 230.22 | J/mol×K | 576.75 | Joback Calculated Property |
| Cp,liquid | 198.15 | J/mol×K | 298.15 | NIST |
| ΔfusH | [0.61; 7.06] | kJ/mol | [144.50; 146.10] |
|
| ΔfusH | 7.06 | kJ/mol | 144.50 | NIST |
| ΔfusH | 0.61 | kJ/mol | 146.10 | NIST |
| ΔvapH | [31.37; 36.30] | kJ/mol | [330.00; 372.30] |
|
| ΔvapH | 33.80 ± 0.10 | kJ/mol | 330.00 | NIST |
| ΔvapH | 36.30 | kJ/mol | 337.00 | NIST |
| ΔvapH | 32.70 ± 0.10 | kJ/mol | 350.00 | NIST |
| ΔvapH | 34.30 | kJ/mol | 365.50 | NIST |
| ΔvapH | 31.40 ± 0.10 | kJ/mol | 372.00 | NIST |
| ΔvapH | 31.37 | kJ/mol | 372.30 | NIST |
| ΔfusS | [4.15; 48.87] | J/mol×K | [144.50; 146.10] |
|
| ΔfusS | 48.87 | J/mol×K | 144.50 | NIST |
| ΔfusS | 4.15 | J/mol×K | 146.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [278.22; 398.73] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50495e+01 | |||
| Coefficient B | -3.44809e+03 | |||
| Coefficient C | -4.46440e+01 | |||
| Temperature range, min. | 278.22 | |||
| Temperature range, max. | 398.73 | |||
| Pvap | 1.33 | kPa | 278.22 | Calculated Property |
| Pvap | 2.97 | kPa | 291.61 | Calculated Property |
| Pvap | 6.08 | kPa | 305.00 | Calculated Property |
| Pvap | 11.63 | kPa | 318.39 | Calculated Property |
| Pvap | 20.92 | kPa | 331.78 | Calculated Property |
| Pvap | 35.73 | kPa | 345.17 | Calculated Property |
| Pvap | 58.29 | kPa | 358.56 | Calculated Property |
| Pvap | 91.35 | kPa | 371.95 | Calculated Property |
| Pvap | 138.21 | kPa | 385.34 | Calculated Property |
| Pvap | 202.65 | kPa | 398.73 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butanethiol, 2-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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