- InChI
- InChI=1S/C22H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
- InChI Key
- NNZMLOHQRXHPOZ-UHFFFAOYSA-N
- Formula
- C22H46S
- SMILES
- CCCCCCCCCCCCCCCCCCCCCCS
- Molecular Weight1
- 342.67
- CAS
- 7773-83-3
- 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).
- 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).
- 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 | 1.0235 | Relay (1.0) Calculated Property | |
| ΔfG° | 163.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -474.92 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 56.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 125.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.738 | Crippen Calculated Property | |
| McVol | 337.190 | ml/mol | McGowan Calculated Property |
| Pc | 937.49 | kPa | Joback Calculated Property |
| Tboil | 630.15 | K | Relay (1.0) Calculated Property |
| Tc | 803.59 | K | Relay (1.0) Calculated Property |
| Tfus | 315.90 ± 1.00 | K | NIST |
| Vc | 1.338 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1036.02; 1149.68] | J/mol×K | [765.62; 942.73] | 
|
| Cp,gas | 1036.02 | J/mol×K | 765.62 | Joback Calculated Property |
| Cp,gas | 1057.38 | J/mol×K | 795.14 | Joback Calculated Property |
| Cp,gas | 1077.72 | J/mol×K | 824.66 | Joback Calculated Property |
| Cp,gas | 1097.08 | J/mol×K | 854.18 | Joback Calculated Property |
| Cp,gas | 1115.50 | J/mol×K | 883.70 | Joback Calculated Property |
| Cp,gas | 1133.02 | J/mol×K | 913.21 | Joback Calculated Property |
| Cp,gas | 1149.68 | J/mol×K | 942.73 | Joback Calculated Property |
| ΔvapH | 107.70 | kJ/mol | 558.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [524.45; 718.67] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.55097e+01 | |||
| Coefficient B | -6.00126e+03 | |||
| Coefficient C | -1.30209e+02 | |||
| Temperature range, min. | 524.45 | |||
| Temperature range, max. | 718.67 | |||
| Pvap | 1.33 | kPa | 524.45 | Calculated Property |
| Pvap | 2.94 | kPa | 546.03 | Calculated Property |
| Pvap | 5.99 | kPa | 567.61 | Calculated Property |
| Pvap | 11.41 | kPa | 589.19 | Calculated Property |
| Pvap | 20.53 | kPa | 610.77 | Calculated Property |
| Pvap | 35.11 | kPa | 632.35 | Calculated Property |
| Pvap | 57.45 | kPa | 653.93 | Calculated Property |
| Pvap | 90.41 | kPa | 675.51 | Calculated Property |
| Pvap | 137.45 | kPa | 697.09 | Calculated Property |
| Pvap | 202.66 | kPa | 718.67 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Docosanethiol.
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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