- InChI
- InChI=1S/C12H26S/c1-3-5-7-8-9-10-12-13-11-6-4-2/h3-12H2,1-2H3
- InChI Key
- UNIAPWPIAGJFDG-UHFFFAOYSA-N
- Formula
- C12H26S
- SMILES
- CCCCCCCCSCCCC
- Molecular Weight1
- 202.40
- CAS
- 16900-07-5
- Other Names
-
- 5-Thiatridecane
- Butyl octyl sulfide
- Sulfide, butyl octyl
- 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.
- 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 | 0.5722 | Relay (1.0) Calculated Property | |
| ΔfG° | 83.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -258.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.880 | Crippen Calculated Property | |
| McVol | 196.290 | ml/mol | McGowan Calculated Property |
| Pc | 1806.16 | kPa | Joback Calculated Property |
| Inp | [1477.00; 1477.00] |
|
|
| Inp | 1477.00 | NIST | |
| Inp | 1477.00 | NIST | |
| Inp | 1477.00 | NIST | |
| Inp | 1477.00 | NIST | |
| Inp | 1477.00 | NIST | |
| Ip | 1684.00 | NIST | |
| Tboil | 528.30 | K | Relay (1.0) Calculated Property |
| Tc | 717.78 | K | Relay (1.0) Calculated Property |
| Tfus | 244.80 | K | Relay (1.0) Calculated Property |
| Vc | 0.762 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [280.55; 665.01] | 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 | 1.15800e+01 | |||
| Coefficient B | 1.13823e+00 | |||
| Coefficient C | -5.88800e-04 | |||
| Coefficient D | 1.04000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 280.55 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 345.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 403.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 456.01 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 502.89 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 544.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 581.21 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 613.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 641.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 665.01 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [403.41; 552.08] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.59133e+01 | |||
| Coefficient B | -4.90231e+03 | |||
| Coefficient C | -8.96740e+01 | |||
| Temperature range, min. | 403.41 | |||
| Temperature range, max. | 552.08 | |||
| Pvap | 1.33 | kPa | 403.41 | Calculated Property |
| Pvap | 2.91 | kPa | 419.93 | Calculated Property |
| Pvap | 5.91 | kPa | 436.45 | Calculated Property |
| Pvap | 11.24 | kPa | 452.97 | Calculated Property |
| Pvap | 20.21 | kPa | 469.49 | Calculated Property |
| Pvap | 34.61 | kPa | 486.00 | Calculated Property |
| Pvap | 56.77 | kPa | 502.52 | Calculated Property |
| Pvap | 89.64 | kPa | 519.04 | Calculated Property |
| Pvap | 136.84 | kPa | 535.56 | Calculated Property |
| Pvap | 202.66 | kPa | 552.08 | Calculated Property |
Similar Compounds
Find more compounds similar to Octane, 1-(butylthio)-.
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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