- InChI
- InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
- InChI Key
- GIJGXNFNUUFEGH-UHFFFAOYSA-N
- Formula
- C5H12S
- SMILES
- CC(C)CCS
- Molecular Weight1
- 104.21
- CAS
- 541-31-1
- Other Names
-
- 2-Methyl-4-butanethiol
- 3-Methyl-1-butanethiol
- 3-Methyl-1-butylthiol
- 3-Methylbutan-1-thiol
- 3-Methylbutanethiol
- 3-methylbutane-1-thiol
- Isoamyl mercaptan
- Isoamyl sulfhydrate
- Isopentyl 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).
- Cp,solid : Solid 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 | -4130.50 ± 1.10 | kJ/mol | NIST |
| ΔfG° | 18.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -114.60 ± 1.20 | kJ/mol | NIST |
| ΔfH°liquid | -154.10 ± 1.20 | kJ/mol | NIST |
| ΔfusH° | 9.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [39.40; 39.90] | kJ/mol |
|
| ΔvapH° | 39.40 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 39.50 | 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 | [768.00; 794.00] |
|
|
| Inp | 794.00 | NIST | |
| Inp | 794.00 | NIST | |
| Inp | 768.00 | NIST | |
| Inp | 794.00 | NIST | |
| I | [1017.00; 1017.00] |
|
|
| I | 1017.00 | NIST | |
| I | 1017.00 | NIST | |
| S°liquid | 298.49 | J/mol×K | NIST |
| Tboil | 391.20 | K | NIST |
| Tc | 570.72 | K | Joback Calculated Property |
| Tfus | 167.57 | K | Joback Calculated Property |
| Ttriple | 139.63 ± 0.01 | K | NIST |
| 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 |
| Cp,liquid | 200.33 | J/mol×K | 298.15 | NIST |
| Cp,solid | 93.72 | J/mol×K | 103.00 | NIST |
| ΔfusH | [7.41; 7.41] | kJ/mol | [139.60; 139.63] |
|
| ΔfusH | 7.41 | kJ/mol | 139.60 | NIST |
| ΔfusH | 7.41 | kJ/mol | 139.60 | NIST |
| ΔfusH | 7.41 | kJ/mol | 139.63 | NIST |
| ΔvapH | [37.70; 39.30] | kJ/mol | [355.00; 377.00] |
|
| ΔvapH | 39.30 | kJ/mol | 355.00 | NIST |
| ΔvapH | 37.70 | kJ/mol | 377.00 | NIST |
| ΔfusS | 53.04 | J/mol×K | 139.63 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [293.60; 414.58] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.54274e+01 | |||
| Coefficient B | -3.68822e+03 | |||
| Coefficient C | -4.99860e+01 | |||
| Temperature range, min. | 293.60 | |||
| Temperature range, max. | 414.58 | |||
| Pvap | 1.33 | kPa | 293.60 | Calculated Property |
| Pvap | 2.94 | kPa | 307.04 | Calculated Property |
| Pvap | 6.00 | kPa | 320.48 | Calculated Property |
| Pvap | 11.45 | kPa | 333.93 | Calculated Property |
| Pvap | 20.60 | kPa | 347.37 | Calculated Property |
| Pvap | 35.22 | kPa | 360.81 | Calculated Property |
| Pvap | 57.59 | kPa | 374.25 | Calculated Property |
| Pvap | 90.57 | kPa | 387.70 | Calculated Property |
| Pvap | 137.58 | kPa | 401.14 | Calculated Property |
| Pvap | 202.65 | kPa | 414.58 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butanethiol, 3-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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