- InChI
- InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
- InChI Key
- WCXXISMIJBRDQK-UHFFFAOYSA-N
- Formula
- C5H12S
- SMILES
- CCCCSC
- Molecular Weight1
- 104.21
- CAS
- 628-29-5
- Other Names
-
- 1-(Methylthio)butane
- 2-Thiahexane
- Butyl methyl sulfide
- Butyl methyl sulphide
- Butyl methyl thioether
- METHYL N-BUTYL SULFIDE
- Methyl butyl sulfide
- Methyl-n-butyl sulfide
- Sulfide, butyl methyl
- n-Butyl methyl sulfide
- «alpha»-(Methylthio)butane
- «alpha»-(Methylthio)butane
- 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 | [-4142.10; -4141.30] | kJ/mol |
|
| ΔcH°liquid | -4142.10 ± 1.90 | kJ/mol | NIST |
| ΔcH°liquid | -4141.90 ± 0.67 | kJ/mol | NIST |
| ΔcH°liquid | -4141.30 ± 0.67 | kJ/mol | NIST |
| ΔfG° | 24.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-102.20; -101.00] | kJ/mol |
|
| ΔfH°gas | -101.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°gas | -102.20 ± 1.10 | kJ/mol | NIST |
| ΔfH°gas | -102.00 | kJ/mol | NIST |
| ΔfH°liquid | [-143.00; -142.00] | kJ/mol |
|
| ΔfH°liquid | -142.00 ± 2.00 | kJ/mol | NIST |
| ΔfH°liquid | -143.00 ± 0.84 | kJ/mol | NIST |
| ΔfH°liquid | -142.80 ± 0.75 | kJ/mol | NIST |
| ΔfusH° | 12.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [40.50; 41.00] | kJ/mol |
|
| ΔvapH° | 40.50 | kJ/mol | NIST |
| ΔvapH° | 40.50 | kJ/mol | NIST |
| ΔvapH° | 41.00 | kJ/mol | NIST |
| ΔvapH° | 40.90 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 41.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 41.00 | kJ/mol | NIST |
| ΔvapH° | 40.70 ± 0.04 | kJ/mol | NIST |
| ΔvapH° | 40.80 | kJ/mol | NIST |
| ΔvapH° | 40.71 | kJ/mol | NIST |
| log10WS | -1.80 | Crippen Calculated Property | |
| logPoct/wat | 2.150 | Crippen Calculated Property | |
| McVol | 97.660 | ml/mol | McGowan Calculated Property |
| Pc | 3538.87 | kPa | Joback Calculated Property |
| Inp | [801.00; 820.00] |
|
|
| Inp | 815.00 | NIST | |
| Inp | 815.00 | NIST | |
| Inp | 815.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 811.00 | NIST | |
| Inp | Outlier 801.00 | NIST | |
| Inp | 803.00 | NIST | |
| Inp | 820.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 813.00 | NIST | |
| Inp | 815.00 | NIST | |
| I | [1029.30; 1051.00] |
|
|
| I | 1032.60 | NIST | |
| I | 1029.30 | NIST | |
| I | 1051.00 | NIST | |
| I | 1043.00 | NIST | |
| I | 1043.00 | NIST | |
| I | 1032.60 | NIST | |
| S°liquid | 307.48 | J/mol×K | NIST |
| Tboil | [396.00; 396.65] | K |
|
| Tboil | 396.40 | K | NIST |
| Tboil | 396.00 | K | NIST |
| Tboil | 396.60 | K | NIST |
| Tboil | 396.45 ± 0.30 | K | NIST |
| Tboil | 396.65 ± 0.20 | K | NIST |
| Tboil | 396.00 ± 3.00 | K | NIST |
| Tc | 572.69 | K | Joback Calculated Property |
| Tfus | [175.25; 175.32] | K |
|
| Tfus | 175.25 ± 0.20 | K | NIST |
| Tfus | 175.32 ± 0.02 | K | NIST |
| Ttriple | [175.29; 175.30] | K |
|
| Ttriple | 175.29 ± 0.05 | K | NIST |
| Ttriple | 175.30 ± 0.03 | K | NIST |
| Vc | 0.369 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [169.71; 224.63] | J/mol×K | [382.58; 572.69] |
|
| Cp,gas | 169.71 | J/mol×K | 382.58 | Joback Calculated Property |
| Cp,gas | 179.76 | J/mol×K | 414.26 | Joback Calculated Property |
| Cp,gas | 189.45 | J/mol×K | 445.95 | Joback Calculated Property |
| Cp,gas | 198.78 | J/mol×K | 477.63 | Joback Calculated Property |
| Cp,gas | 207.75 | J/mol×K | 509.32 | Joback Calculated Property |
| Cp,gas | 216.36 | J/mol×K | 541.00 | Joback Calculated Property |
| Cp,gas | 224.63 | J/mol×K | 572.69 | Joback Calculated Property |
| Cp,liquid | 200.92 | J/mol×K | 298.15 | NIST |
| ΔfusH | [12.45; 12.45] | kJ/mol | [175.30; 175.60] |
|
| ΔfusH | 12.45 | kJ/mol | 175.30 | NIST |
| ΔfusH | 12.45 | kJ/mol | 175.60 | NIST |
| ΔfusH | 12.45 | kJ/mol | 175.60 | NIST |
| ΔvapH | [34.47; 40.40] | kJ/mol | [310.50; 396.60] |
|
| ΔvapH | 38.10 | kJ/mol | 310.50 | NIST |
| ΔvapH | 35.30 | kJ/mol | 315.50 | NIST |
| ΔvapH | 40.40 | kJ/mol | 360.00 | NIST |
| ΔvapH | 38.00 | kJ/mol | 389.50 | NIST |
| ΔvapH | 34.47 | kJ/mol | 396.60 | NIST |
| ΔfusS | 71.03 | J/mol×K | 175.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [290.78; 422.63] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.43032e+01 | |||
| Coefficient B | -3.30746e+03 | |||
| Coefficient C | -5.47920e+01 | |||
| Temperature range, min. | 290.78 | |||
| Temperature range, max. | 422.63 | |||
| Pvap | 1.33 | kPa | 290.78 | Calculated Property |
| Pvap | 3.03 | kPa | 305.43 | Calculated Property |
| Pvap | 6.27 | kPa | 320.08 | Calculated Property |
| Pvap | 12.04 | kPa | 334.73 | Calculated Property |
| Pvap | 21.67 | kPa | 349.38 | Calculated Property |
| Pvap | 36.88 | kPa | 364.03 | Calculated Property |
| Pvap | 59.83 | kPa | 378.68 | Calculated Property |
| Pvap | 93.07 | kPa | 393.33 | Calculated Property |
| Pvap | 139.58 | kPa | 407.98 | Calculated Property |
| Pvap | 202.67 | kPa | 422.63 | Calculated Property |
| Pvap | [1.31; 3397.25] | kPa | [290.15; 591.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 8.94595e+01 | |||
| Coefficient B | -7.85527e+03 | |||
| Coefficient C | -1.10629e+01 | |||
| Coefficient D | 7.34115e-06 | |||
| Temperature range, min. | 290.15 | |||
| Temperature range, max. | 591.00 | |||
| Pvap | 1.31 | kPa | 290.15 | Calculated Property |
| Pvap | 7.50 | kPa | 323.58 | Calculated Property |
| Pvap | 28.99 | kPa | 357.01 | Calculated Property |
| Pvap | 85.12 | kPa | 390.43 | Calculated Property |
| Pvap | 204.74 | kPa | 423.86 | Calculated Property |
| Pvap | 425.36 | kPa | 457.29 | Calculated Property |
| Pvap | 792.54 | kPa | 490.72 | Calculated Property |
| Pvap | 1361.23 | kPa | 524.14 | Calculated Property |
| Pvap | 2199.83 | kPa | 557.57 | Calculated Property |
| Pvap | 3397.25 | kPa | 591.00 | Calculated Property |
Similar Compounds
![2-[Butylthio]ethanal.](data:image/png;base64,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)
Find more compounds similar to Butane, 1-(methylthio)-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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