- InChI
- InChI=1S/C10H22S/c1-3-5-7-8-10-11-9-6-4-2/h3-10H2,1-2H3
- InChI Key
- YZUHMAFUXBPUKH-UHFFFAOYSA-N
- Formula
- C10H22S
- SMILES
- CCCCCCSCCCC
- Molecular Weight1
- 174.35
- CAS
- 16967-04-7
- Other Names
-
- butyl hexyl sulfide
- hexyl butyl 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 | 0.4933 | Relay (1.0) Calculated Property | |
| ΔfG° | 66.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -215.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.95 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.100 | Crippen Calculated Property | |
| McVol | 168.110 | ml/mol | McGowan Calculated Property |
| Pc | 2141.36 | kPa | Joback Calculated Property |
| Inp | [1278.00; 1278.00] |
|
|
| Inp | 1278.00 | NIST | |
| Inp | 1278.00 | NIST | |
| I | [1457.80; 1485.00] |
|
|
| I | 1463.80 | NIST | |
| I | 1457.80 | NIST | |
| I | 1485.00 | NIST | |
| Tboil | 492.83 | K | Relay (1.0) Calculated Property |
| Tc | 688.04 | K | Relay (1.0) Calculated Property |
| Tfus | 223.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.648 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [238.12; 561.83] | 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 | 1.33980e+01 | |||
| Coefficient B | 9.48230e-01 | |||
| Coefficient C | -4.80000e-04 | |||
| Coefficient D | 8.02000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 238.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 292.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 341.40 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 385.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 425.07 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 460.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 491.17 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 518.27 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 541.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 561.83 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [378.83; 514.05] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.63721e+01 | |||
| Coefficient B | -4.78833e+03 | |||
| Coefficient C | -8.11340e+01 | |||
| Temperature range, min. | 378.83 | |||
| Temperature range, max. | 514.05 | |||
| Pvap | 1.33 | kPa | 378.83 | Calculated Property |
| Pvap | 2.89 | kPa | 393.85 | Calculated Property |
| Pvap | 5.83 | kPa | 408.88 | Calculated Property |
| Pvap | 11.05 | kPa | 423.90 | Calculated Property |
| Pvap | 19.87 | kPa | 438.93 | Calculated Property |
| Pvap | 34.07 | kPa | 453.95 | Calculated Property |
| Pvap | 56.04 | kPa | 468.98 | Calculated Property |
| Pvap | 88.81 | kPa | 484.00 | Calculated Property |
| Pvap | 136.16 | kPa | 499.03 | Calculated Property |
| Pvap | 202.65 | kPa | 514.05 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Thiaundecane.
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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