- 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
- 286.57
- 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 (1.0) Calculated Property | |
| ΔfG° | 130.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -390.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.80 | Relay (1.0) 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 (1.0) Calculated Property |
| Tc | 776.56 | K | Relay (1.0) Calculated Property |
| Tfus | 304.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 1.114 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Cp,gas | [408.11; 973.34] | 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 | 1.41700e+00 | |||
| Coefficient B | 1.74112e+00 | |||
| Coefficient C | -9.77800e-04 | |||
| Coefficient D | 2.08600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 408.11 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 504.24 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 590.50 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 667.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 736.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 796.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 850.02 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 896.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 937.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 973.34 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [486.93; 666.58] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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
- 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).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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