- InChI
- InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
- InChI Key
- QJAOYSPHSNGHNC-UHFFFAOYSA-N
- Formula
- C18H38S
- SMILES
- CCCCCCCCCCCCCCCCCCS
- Molecular Weight1
- 286.56
- CAS
- 2885-00-9
- Other Names
-
- 1-Mercaptooctadecane
- Octadecanethiol
- Octadecyl mercaptan
- Stearyl mercaptan
- n-Octadecyl mercaptan
- octadecane-1-thiol
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- 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 | 0.8826 | Relay (... Calculated Property | |
| ΔfG° | 130.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -390.97 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 46.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.18 | kJ/mol | Relay (... Calculated Property |
| IE | 9.39 | eV | Relay (... Calculated Property |
| log10WS | -7.80 | Relay (... Calculated Property | |
| logPoct/wat | 7.178 | Crippen Calculated Property | |
| McVol | 280.830 | ml/mol | McGowan Calculated Property |
| Pc | 1203.96 | kPa | Joback Calculated Property |
| Tboil | 605.05 | K | Relay (... Calculated Property |
| Tc | 775.88 | K | Relay (... Calculated Property |
| Tfus | 317.00 | K | Relay (... Calculated Property |
| Vc | 1.113 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [794.68; 901.30] | J/mol×K | [674.10; 846.78] | 
|
| Cp,gas | 794.68 | J/mol×K | 674.10 | Joback Calculated Property |
| Cp,gas | 814.58 | J/mol×K | 702.88 | Joback Calculated Property |
| Cp,gas | 833.59 | J/mol×K | 731.66 | Joback Calculated Property |
| Cp,gas | 851.73 | J/mol×K | 760.44 | Joback Calculated Property |
| Cp,gas | 869.05 | J/mol×K | 789.22 | Joback Calculated Property |
| Cp,gas | 885.56 | J/mol×K | 818.00 | Joback Calculated Property |
| Cp,gas | 901.30 | J/mol×K | 846.78 | Joback Calculated Property |
| Cp,liquid | 648.61 | J/mol×K | 300.00 | NIST |
| ΔvapH | 77.10 | kJ/mol | 581.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 480.20 | K | 1.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [486.93; 666.58] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.56517e+01 | |||
| Coefficient B | -5.68104e+03 | |||
| Coefficient C | -1.17168e+02 | |||
| Temperature range, min. | 486.93 | |||
| Temperature range, max. | 666.58 | |||
| Pvap | 1.33 | kPa | 486.93 | Calculated Property |
| Pvap | 2.93 | kPa | 506.89 | Calculated Property |
| Pvap | 5.96 | kPa | 526.85 | Calculated Property |
| Pvap | 11.35 | kPa | 546.81 | Calculated Property |
| Pvap | 20.41 | kPa | 566.77 | Calculated Property |
| Pvap | 34.93 | kPa | 586.74 | Calculated Property |
| Pvap | 57.20 | kPa | 606.70 | Calculated Property |
| Pvap | 90.13 | kPa | 626.66 | Calculated Property |
| Pvap | 137.23 | kPa | 646.62 | Calculated Property |
| Pvap | 202.66 | kPa | 666.58 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Octadecanethiol.
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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