- InChI
- InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
- InChI Key
- WGQKBCSACFQGQY-UHFFFAOYSA-N
- Formula
- C5H12S
- SMILES
- CCC(C)CS
- Molecular Weight1
- 104.21
- CAS
- 1878-18-8
- Other Names
-
- 2-Methyl-1-butanethiol
- 2-Methylbutan-1-thiol
- 2-methylbutane-1-thiol
- CH3CH2CH(CH3)CH2SH
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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).
- 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.
- 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 |
|---|---|---|---|
| ΔcH°liquid | -4130.40 ± 0.84 | kJ/mol | NIST |
| ΔfG° | 18.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -114.70 ± 0.96 | kJ/mol | NIST |
| ΔfH°liquid | -154.10 ± 0.92 | kJ/mol | NIST |
| ΔfusH° | 9.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [39.40; 39.90] | kJ/mol |
|
| ΔvapH° | 39.50 | kJ/mol | NIST |
| ΔvapH° | 39.40 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 39.40 | kJ/mol | NIST |
| ΔvapH° | 39.90 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 39.70 | kJ/mol | NIST |
| log10WS | -1.75 | Crippen Calculated Property | |
| logPoct/wat | 1.962 | Crippen Calculated Property | |
| McVol | 97.660 | ml/mol | McGowan Calculated Property |
| Pc | 3782.33 | kPa | Joback Calculated Property |
| Inp | [771.00; 775.00] |
|
|
| Inp | 771.00 | NIST | |
| Inp | 775.00 | NIST | |
| Inp | 771.00 | NIST | |
| I | [1004.00; 1004.00] |
|
|
| I | 1004.00 | NIST | |
| I | 1004.00 | NIST | |
| I | 1004.00 | NIST | |
| I | 1004.00 | NIST | |
| Tboil | [389.00; 392.25] | K |
|
| Tboil | 389.70 | K | NIST |
| Tboil | 392.20 | K | NIST |
| Tboil | 392.25 ± 0.20 | K | NIST |
| Tboil | 389.00 ± 2.50 | K | NIST |
| Tc | 591.90 | K | NIST |
| Tfus | 167.57 | K | Joback Calculated Property |
| Vc | 0.363 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [168.28; 224.53] | J/mol×K | [376.22; 570.72] |
|
| Cp,gas | 168.28 | J/mol×K | 376.22 | Joback Calculated Property |
| Cp,gas | 178.71 | J/mol×K | 408.64 | Joback Calculated Property |
| Cp,gas | 188.71 | J/mol×K | 441.05 | Joback Calculated Property |
| Cp,gas | 198.28 | J/mol×K | 473.47 | Joback Calculated Property |
| Cp,gas | 207.43 | J/mol×K | 505.89 | Joback Calculated Property |
| Cp,gas | 216.18 | J/mol×K | 538.31 | Joback Calculated Property |
| Cp,gas | 224.53 | J/mol×K | 570.72 | Joback Calculated Property |
| ΔvapH | [33.79; 39.20] | kJ/mol | [355.50; 392.20] |
|
| ΔvapH | 39.20 | kJ/mol | 355.50 | NIST |
| ΔvapH | 37.60 | kJ/mol | 378.00 | NIST |
| ΔvapH | 33.79 | kJ/mol | 392.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [294.12; 412.42] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.56716e+01 | |||
| Coefficient B | -3.75294e+03 | |||
| Coefficient C | -5.01670e+01 | |||
| Temperature range, min. | 294.12 | |||
| Temperature range, max. | 412.42 | |||
| Pvap | 1.33 | kPa | 294.12 | Calculated Property |
| Pvap | 2.93 | kPa | 307.26 | Calculated Property |
| Pvap | 5.96 | kPa | 320.41 | Calculated Property |
| Pvap | 11.34 | kPa | 333.55 | Calculated Property |
| Pvap | 20.40 | kPa | 346.70 | Calculated Property |
| Pvap | 34.90 | kPa | 359.84 | Calculated Property |
| Pvap | 57.17 | kPa | 372.99 | Calculated Property |
| Pvap | 90.10 | kPa | 386.13 | Calculated Property |
| Pvap | 137.21 | kPa | 399.28 | Calculated Property |
| Pvap | 202.67 | kPa | 412.42 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butanethiol, 2-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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