- 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
- 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).
- 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.
- I : 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 |
|---|---|---|---|
| ΔfG° | 116.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -331.70 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.00 ± 11.00 | kJ/mol | NIST |
| log10WS | -6.40 | Crippen Calculated Property | |
| logPoct/wat | 6.441 | Crippen Calculated Property | |
| McVol | 252.650 | ml/mol | McGowan Calculated Property |
| 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 | |
| I | [2048.00; 2048.00] |
|
|
| I | 2048.00 | NIST | |
| I | 2048.00 | NIST | |
| Tboil | 634.26 | K | Joback Calculated Property |
| Tc | 780.00 ± 6.00 | K | NIST |
| Tfus | 304.48 | K | Joback Calculated Property |
| Vc | 0.986 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [685.17; 788.06] | J/mol×K | [634.26; 807.78] |
|
| Cp,gas | 685.17 | J/mol×K | 634.26 | Joback Calculated Property |
| Cp,gas | 704.36 | J/mol×K | 663.18 | Joback Calculated Property |
| Cp,gas | 722.70 | J/mol×K | 692.10 | Joback Calculated Property |
| Cp,gas | 740.22 | J/mol×K | 721.02 | Joback Calculated Property |
| Cp,gas | 756.94 | J/mol×K | 749.94 | Joback Calculated Property |
| Cp,gas | 772.88 | J/mol×K | 778.86 | Joback Calculated Property |
| Cp,gas | 788.06 | J/mol×K | 807.78 | Joback Calculated Property |
| 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 |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [447.74; 617.76] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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that the value is more than 2 standard deviations away from the
property mean.