- InChI
- InChI=1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
- InChI Key
- LOXRGHGHQYWXJK-UHFFFAOYSA-N
- Formula
- C16H34S
- SMILES
- CCCCCCCCSCCCCCCCC
- Molecular Weight1
- 258.51
- CAS
- 2690-08-6
- Other Names
-
- 1-(1-Octylthio)octane
- 1-(Octylsulfanyl)octane
- 9-Thiaheptadecane
- Bis(1-octyl) sulfide
- Di-n-octyl sulfide
- Di-n-octyl thioether
- Dioctyl sulfide
- Dioctyl thioether
- NSC 65459
- Octyl sulfide
- dioctyl sulphide
- n-Octyl 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).
- 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).
- ρc : Critical density (kg/m3).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.8067 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔfG° | 116.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -344.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.00 ± 11.00 | kJ/mol | NIST |
| IE | 8.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.441 | Crippen Calculated Property | |
| McVol | 252.650 | ml/mol | McGowan Calculated Property |
| Pc | [1800.00; 1800.00] | kPa |
|
| Pc | 1800.00 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 1800.00 ± 200.00 | kPa | NIST |
| ρc | 231.10 ± 14.99 | kg/m3 | NIST |
| Inp | [1838.00; 1892.00] |
|
|
| Inp | 1875.00 | NIST | |
| Inp | 1892.00 | NIST | |
| Inp | Outlier 1838.00 | NIST | |
| Inp | 1885.00 | NIST | |
| Inp | 1885.00 | NIST | |
| Inp | 1885.00 | NIST | |
| Inp | 1875.00 | NIST | |
| Ip | [2048.00; 2048.00] |
|
|
| Ip | 2048.00 | NIST | |
| Ip | 2048.00 | NIST | |
| Tboil | 581.76 | K | Relay (1.0) Calculated Property |
| Tc | [780.00; 780.00] | K |
|
| Tc | 780.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 780.00 ± 6.00 | K | NIST |
| Tfus | 274.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 1.112 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [63.70; 72.00] | kJ/mol | [388.50; 507.50] |
|
| ΔvapH | 71.60 | kJ/mol | 388.50 | NIST |
| ΔvapH | 72.00 ± 0.60 | kJ/mol | 507.50 | NIST |
| ΔvapH | 67.80 ± 0.50 | kJ/mol | 507.50 | NIST |
| ΔvapH | 63.70 ± 0.60 | kJ/mol | 507.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 453.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [365.41; 871.37] | 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 | 7.94400e+00 | |||
| Coefficient B | 1.51823e+00 | |||
| Coefficient C | -8.06400e-04 | |||
| Coefficient D | 1.51600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 365.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 450.84 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 527.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 596.93 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 658.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 713.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 761.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 803.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 839.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 871.37 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [447.74; 617.76] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54362e+01 | |||
| Coefficient B | -5.19078e+03 | |||
| Coefficient C | -1.05078e+02 | |||
| Temperature range, min. | 447.74 | |||
| Temperature range, max. | 617.76 | |||
| Pvap | 1.33 | kPa | 447.74 | Calculated Property |
| Pvap | 2.94 | kPa | 466.63 | Calculated Property |
| Pvap | 6.00 | kPa | 485.52 | Calculated Property |
| Pvap | 11.45 | kPa | 504.41 | Calculated Property |
| Pvap | 20.59 | kPa | 523.30 | Calculated Property |
| Pvap | 35.20 | kPa | 542.20 | Calculated Property |
| Pvap | 57.58 | kPa | 561.09 | Calculated Property |
| Pvap | 90.55 | kPa | 579.98 | Calculated Property |
| Pvap | 137.56 | kPa | 598.87 | Calculated Property |
| Pvap | 202.64 | kPa | 617.76 | Calculated Property |
Similar Compounds
Find more compounds similar to Octane, 1,1'-thiobis-.
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).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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