- InChI
- InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
- InChI Key
- BFLXFRNPNMTTAA-UHFFFAOYSA-N
- Formula
- C5H12S
- SMILES
- CC(C)C(C)S
- Molecular Weight1
- 104.21
- CAS
- 2084-18-6
- Other Names
-
- 3-Methyl-2-butanethiol
- 3-Methyl-2-butylthiol
- 3-Methylbutan-2-thiol
- 3-methylbutane-2-thiol
- 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 | -4126.00 ± 0.84 | kJ/mol | NIST |
| ΔfG° | 15.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -121.00 ± 0.96 | kJ/mol | NIST |
| ΔfH°liquid | -158.40 ± 0.92 | kJ/mol | NIST |
| ΔfusH° | 5.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [37.40; 37.70] | kJ/mol |
|
| ΔvapH° | 37.50 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 37.40 | kJ/mol | NIST |
| ΔvapH° | 37.50 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 37.70 | kJ/mol | NIST |
| log10WS | -1.86 | Crippen Calculated Property | |
| logPoct/wat | 1.961 | Crippen Calculated Property | |
| McVol | 97.660 | ml/mol | McGowan Calculated Property |
| Pc | 3819.82 | kPa | Joback Calculated Property |
| Inp | [743.00; 773.00] |
|
|
| Inp | 773.00 | NIST | |
| Inp | 773.00 | NIST | |
| Inp | 743.00 | NIST | |
| I | 978.00 | NIST | |
| S°liquid | 295.60 | J/mol×K | NIST |
| Tboil | 382.95 ± 0.20 | K | NIST |
| Tc | 575.16 | K | Joback Calculated Property |
| Tfus | 152.57 | K | Joback Calculated Property |
| Ttriple | 146.05 ± 0.06 | K | NIST |
| Vc | 0.357 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [168.20; 226.21] | J/mol×K | [375.78; 575.16] |
|
| Cp,gas | 168.20 | J/mol×K | 375.78 | Joback Calculated Property |
| Cp,gas | 179.00 | J/mol×K | 409.01 | Joback Calculated Property |
| Cp,gas | 189.33 | J/mol×K | 442.24 | Joback Calculated Property |
| Cp,gas | 199.21 | J/mol×K | 475.47 | Joback Calculated Property |
| Cp,gas | 208.64 | J/mol×K | 508.70 | Joback Calculated Property |
| Cp,gas | 217.64 | J/mol×K | 541.93 | Joback Calculated Property |
| Cp,gas | 226.21 | J/mol×K | 575.16 | Joback Calculated Property |
| Cp,liquid | 198.95 | J/mol×K | 298.15 | NIST |
| ΔfusH | [0.61; 7.06] | kJ/mol | [144.50; 191.00] |
|
| ΔfusH | 7.06 | kJ/mol | 144.50 | NIST |
| ΔfusH | 0.61 | kJ/mol | 146.10 | NIST |
| ΔfusH | 0.61 | kJ/mol | 191.00 | NIST |
| ΔvapH | [36.20; 37.70] | kJ/mol | [347.00; 368.50] |
|
| ΔvapH | 37.70 | kJ/mol | 347.00 | NIST |
| ΔvapH | 36.20 | kJ/mol | 368.50 | NIST |
| ΔfusS | [4.16; 48.89] | J/mol×K | [144.50; 146.10] |
|
| ΔfusS | 48.89 | J/mol×K | 144.50 | NIST |
| ΔfusS | 4.16 | J/mol×K | 146.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [286.73; 406.03] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.53811e+01 | |||
| Coefficient B | -3.60930e+03 | |||
| Coefficient C | -4.75990e+01 | |||
| Temperature range, min. | 286.73 | |||
| Temperature range, max. | 406.03 | |||
| Pvap | 1.33 | kPa | 286.73 | Calculated Property |
| Pvap | 2.95 | kPa | 299.99 | Calculated Property |
| Pvap | 6.01 | kPa | 313.24 | Calculated Property |
| Pvap | 11.47 | kPa | 326.50 | Calculated Property |
| Pvap | 20.63 | kPa | 339.75 | Calculated Property |
| Pvap | 35.27 | kPa | 353.01 | Calculated Property |
| Pvap | 57.67 | kPa | 366.26 | Calculated Property |
| Pvap | 90.66 | kPa | 379.52 | Calculated Property |
| Pvap | 137.64 | kPa | 392.77 | Calculated Property |
| Pvap | 202.63 | kPa | 406.03 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butanethiol, 3-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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