- InChI
- InChI=1S/C6H14S/c1-3-4-5-6-7-2/h3-6H2,1-2H3
- InChI Key
- FOJGPFUFFHWGFQ-UHFFFAOYSA-N
- Formula
- C6H14S
- SMILES
- CCCCCSC
- Molecular Weight1
- 118.24
- CAS
- 1741-83-9
- Other Names
-
- 1-(Methylthio)pentane
- 2-Thiaheptane
- Amyl methyl sulfide
- Methyl n-amyl sulfide
- Methyl n-pentyl sulfide
- Methyl pentyl sulfide
- Methyl pentyl sulphide
- Methylthiapentane
- Pentyl methyl sulfide
- Sulfide, methyl pentyl
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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.
- Ip : 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 |
|---|---|---|---|
| ω | 0.3287 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4797.00 ± 2.00 | kJ/mol | NIST |
| ΔfG° | 32.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -122.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°liquid | -167.00 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 15.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [44.60; 45.25] | kJ/mol |
|
| ΔvapH° | 45.25 | kJ/mol | NIST |
| ΔvapH° | 45.20 | kJ/mol | NIST |
| ΔvapH° | 44.60 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 45.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 45.00 | kJ/mol | NIST |
| IE | 8.58 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.540 | Crippen Calculated Property | |
| McVol | 111.750 | ml/mol | McGowan Calculated Property |
| Pc | 3166.83 | kPa | Joback Calculated Property |
| Inp | [900.00; 918.00] |
|
|
| Inp | 916.00 | NIST | |
| Inp | 916.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 918.00 | NIST | |
| Inp | 900.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 902.00 | NIST | |
| Ip | [1128.10; 1151.00] |
|
|
| Ip | 1132.30 | NIST | |
| Ip | 1128.10 | NIST | |
| Ip | 1151.00 | NIST | |
| Ip | 1140.00 | NIST | |
| Ip | 1140.00 | NIST | |
| Tboil | [418.20; 418.20] | K |
|
| Tboil | 418.20 | K | NIST |
| Tboil | 418.20 | K | NIST |
| Tc | 611.45 | K | Relay (1.0) Calculated Property |
| Tfus | 179.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.420 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [37.41; 44.20] | kJ/mol | [335.00; 418.20] |
|
| ΔvapH | 44.20 | kJ/mol | 335.00 | NIST |
| ΔvapH | 42.60 | kJ/mol | 335.50 | NIST |
| ΔvapH | 37.41 | kJ/mol | 418.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.27; 355.46] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.70340e+01 | |||
| Coefficient B | 5.68230e-01 | |||
| Coefficient C | -2.62400e-04 | |||
| Coefficient D | 3.26000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 186.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 217.09 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 244.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 269.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 291.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 311.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 328.21 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 342.96 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 355.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [310.52; 444.56] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47986e+01 | |||
| Coefficient B | -3.67309e+03 | |||
| Coefficient C | -5.73960e+01 | |||
| Temperature range, min. | 310.52 | |||
| Temperature range, max. | 444.56 | |||
| Pvap | 1.33 | kPa | 310.52 | Calculated Property |
| Pvap | 2.99 | kPa | 325.41 | Calculated Property |
| Pvap | 6.14 | kPa | 340.31 | Calculated Property |
| Pvap | 11.76 | kPa | 355.20 | Calculated Property |
| Pvap | 21.16 | kPa | 370.09 | Calculated Property |
| Pvap | 36.10 | kPa | 384.99 | Calculated Property |
| Pvap | 58.78 | kPa | 399.88 | Calculated Property |
| Pvap | 91.90 | kPa | 414.77 | Calculated Property |
| Pvap | 138.64 | kPa | 429.67 | Calculated Property |
| Pvap | 202.64 | kPa | 444.56 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentane, 1-(methylthio)-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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