- InChI
- InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
- InChI Key
- ORTRWBYBJVGVQC-UHFFFAOYSA-N
- Formula
- C16H34S
- SMILES
- CCCCCCCCCCCCCCCCS
- Molecular Weight1
- 258.51
- CAS
- 2917-26-2
- Other Names
-
- Cetyl mercaptan
- Hexadecanethiol
- Hexadecyl mercaptan
- hexadecane-1-thiol
- n-Hexadecanethiol
- n-Hexadecyl mercaptan
- 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 | 0.8121 | Relay (1.0) Calculated Property | |
| ΔfG° | 113.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -348.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.33 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.398 | Crippen Calculated Property | |
| McVol | 252.650 | ml/mol | McGowan Calculated Property |
| Pc | 1381.96 | kPa | Joback Calculated Property |
| Tboil | 591.73 | K | Relay (1.0) Calculated Property |
| Tc | 760.10 | K | Relay (1.0) Calculated Property |
| Tfus | 293.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 1.000 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 574.22 | J/mol×K | 300.00 | NIST |
| ΔvapH | 72.40 | kJ/mol | 556.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [398.70; 460.70] | K | [0.07; 0.90] |
|
| Tboilr | 398.70 | K | 0.07 | NIST |
| Tboilr | 460.70 | K | 0.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [365.69; 870.16] | 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 | 3.23500e+00 | |||
| Coefficient B | 1.55112e+00 | |||
| Coefficient C | -8.69000e-04 | |||
| Coefficient D | 1.84800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 365.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 451.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 528.35 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 597.09 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 658.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 712.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 759.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 801.79 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 838.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 870.15 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [466.13; 637.83] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.57330e+01 | |||
| Coefficient B | -5.50148e+03 | |||
| Coefficient C | -1.09940e+02 | |||
| Temperature range, min. | 466.13 | |||
| Temperature range, max. | 637.83 | |||
| Pvap | 1.33 | kPa | 466.13 | Calculated Property |
| Pvap | 2.92 | kPa | 485.21 | Calculated Property |
| Pvap | 5.94 | kPa | 504.29 | Calculated Property |
| Pvap | 11.31 | kPa | 523.36 | Calculated Property |
| Pvap | 20.35 | kPa | 542.44 | Calculated Property |
| Pvap | 34.82 | kPa | 561.52 | Calculated Property |
| Pvap | 57.06 | kPa | 580.60 | Calculated Property |
| Pvap | 89.97 | kPa | 599.67 | Calculated Property |
| Pvap | 137.09 | kPa | 618.75 | Calculated Property |
| Pvap | 202.64 | kPa | 637.83 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Hexadecanethiol.
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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