- InChI
- InChI=1S/C8H18S/c1-3-5-6-8-9-7-4-2/h3-8H2,1-2H3
- InChI Key
- MJRCCWJSYFOGBX-UHFFFAOYSA-N
- Formula
- C8H18S
- SMILES
- CCCCCSCCC
- Molecular Weight1
- 146.29
- CAS
- 42841-80-5
- Other Names
-
- 4-Thianonane
- Pentyl propyl sulfide
- ω : Acentric Factor.
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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.
- 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 |
|---|---|---|---|
| ω | 0.3999 | Relay (1.0) Calculated Property | |
| ΔfG° | 49.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -172.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.320 | Crippen Calculated Property | |
| McVol | 139.930 | ml/mol | McGowan Calculated Property |
| Pc | 2579.34 | kPa | Joback Calculated Property |
| Inp | [1083.00; 1083.00] |
|
|
| Inp | 1083.00 | NIST | |
| Inp | 1083.00 | NIST | |
| I | [1269.70; 1294.00] |
|
|
| I | 1274.20 | NIST | |
| I | 1269.70 | NIST | |
| I | 1294.00 | NIST | |
| I | 1274.20 | NIST | |
| Tboil | 458.40 ± 1.00 | K | NIST |
| Tc | 650.19 | K | Relay (1.0) Calculated Property |
| Tfus | 202.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.534 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.70; 458.65] | 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 | 1.52160e+01 | |||
| Coefficient B | 7.58230e-01 | |||
| Coefficient C | -3.71200e-04 | |||
| Coefficient D | 5.64000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 239.50 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 279.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 315.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 347.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 375.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 401.14 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 423.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 442.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 458.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [343.76; 473.97] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.59144e+01 | |||
| Coefficient B | -4.29444e+03 | |||
| Coefficient C | -6.89470e+01 | |||
| Temperature range, min. | 343.76 | |||
| Temperature range, max. | 473.97 | |||
| Pvap | 1.33 | kPa | 343.76 | Calculated Property |
| Pvap | 2.91 | kPa | 358.23 | Calculated Property |
| Pvap | 5.91 | kPa | 372.70 | Calculated Property |
| Pvap | 11.23 | kPa | 387.16 | Calculated Property |
| Pvap | 20.20 | kPa | 401.63 | Calculated Property |
| Pvap | 34.60 | kPa | 416.10 | Calculated Property |
| Pvap | 56.76 | kPa | 430.57 | Calculated Property |
| Pvap | 89.62 | kPa | 445.03 | Calculated Property |
| Pvap | 136.81 | kPa | 459.50 | Calculated Property |
| Pvap | 202.64 | kPa | 473.97 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentane, 1-(propylthio)-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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