- InChI
- InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
- InChI Key
- VTXVGVNLYGSIAR-UHFFFAOYSA-N
- Formula
- C10H22S
- SMILES
- CCCCCCCCCCS
- Molecular Weight1
- 174.35
- CAS
- 143-10-2
- Other Names
-
- 1-Decylthiol
- 1-Mercaptodecane
- Decanethiol-(1)
- Decyl mercaptan
- decane-1-thiol
- n-Decyl mercaptan
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- Vc : Critical Volume (m3/kmol).
- VCOSTALD : COSTALD Characteristic Volume (m3/kmol).
- ωSRK : SRK acentric factor.
- Zra : Rackett Parameter.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5989 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -7405.10 ± 1.20 | kJ/mol | NIST |
| ΔfG° | 62.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -211.90 ± 1.50 | kJ/mol | NIST |
| ΔfH°liquid | -276.40 ± 1.40 | kJ/mol | NIST |
| ΔfusH° | 25.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [64.50; 65.50] | kJ/mol |
|
| ΔvapH° | 65.48 | kJ/mol | NIST |
| ΔvapH° | 65.48 ± 0.54 | kJ/mol | NIST |
| ΔvapH° | 65.50 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 64.50 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 64.50 | kJ/mol | NIST |
| IE | 9.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.057 | Crippen Calculated Property | |
| McVol | 168.110 | ml/mol | McGowan Calculated Property |
| Pc | 2237.64 | kPa | Joback Calculated Property |
| Inp | [1320.00; 1334.00] |
|
|
| Inp | 1334.00 | NIST | |
| Inp | 1320.00 | NIST | |
| Inp | 1324.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1323.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1323.00 | NIST | |
| Ip | [1571.00; 1571.00] |
|
|
| Ip | 1571.00 | NIST | |
| Ip | 1571.00 | NIST | |
| S°liquid | 476.13 | J/mol×K | NIST |
| Tboil | 504.75 | K | Relay (1.0) Calculated Property |
| Tc | 692.74 | K | Relay (1.0) Calculated Property |
| Tfus | 247.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Ttriple | [247.85; 247.87] | K |
|
| Ttriple | 247.87 ± 0.02 | K | NIST |
| Ttriple | 247.85 ± 0.01 | K | NIST |
| Ttriple | 247.87 ± 0.02 | K | NIST |
| Ttriple | 247.85 ± 0.01 | K | NIST |
| Vc | 0.655 | m3/kmol | Relay (1.0) Calculated Property |
| VCOSTALD | 0.70 | m3/kmol | Hankinson and Thomson (1979), COSTALD parameters Compiled value |
| ωSRK | 0.60 | Hankinson and Thomson (1979), COSTALD parameters Compiled value | |
| Zra | 0.25 | Hankinson and Thomson (1979), COSTALD parameters Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | [349.63; 365.44] | J/mol×K | [298.15; 300.00] |
|
| Cp,liquid | 350.41 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 349.63 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 365.44 | J/mol×K | 300.00 | NIST |
| ΔfusH | [33.30; 33.32] | kJ/mol | [247.86; 247.90] |
|
| ΔfusH | 33.32 | kJ/mol | 247.86 | NIST |
| ΔfusH | 33.32 | kJ/mol | 247.86 | NIST |
| ΔfusH | 33.30 | kJ/mol | 247.90 | NIST |
| ΔfusH | 33.30 | kJ/mol | 247.90 | NIST |
| ΔvapH | [54.60; 58.60] | kJ/mol | [288.00; 473.50] |
|
| ΔvapH | 58.60 | kJ/mol | 288.00 | NIST |
| ΔvapH | 56.40 | kJ/mol | 467.00 | NIST |
| ΔvapH | 54.60 | kJ/mol | 473.50 | NIST |
| ΔfusS | [134.42; 134.42] | J/mol×K | [247.86; 247.86] |
|
| ΔfusS | 134.42 | J/mol×K | 247.86 | NIST |
| ΔfusS | 134.42 | J/mol×K | 247.86 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 387.20 | K | 1.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [238.40; 560.61] | 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 | 8.68900e+00 | |||
| Coefficient B | 9.81120e-01 | |||
| Coefficient C | -5.42600e-04 | |||
| Coefficient D | 1.13400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 238.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 292.90 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 341.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 385.71 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 424.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 459.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 489.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 516.70 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 540.16 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 560.61 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.68] | kPa | [390.28; 536.47] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.58516e+01 | |||
| Coefficient B | -4.77343e+03 | |||
| Coefficient C | -8.35830e+01 | |||
| Temperature range, min. | 390.28 | |||
| Temperature range, max. | 536.47 | |||
| Pvap | 1.33 | kPa | 390.28 | Calculated Property |
| Pvap | 2.92 | kPa | 406.52 | Calculated Property |
| Pvap | 5.92 | kPa | 422.77 | Calculated Property |
| Pvap | 11.26 | kPa | 439.01 | Calculated Property |
| Pvap | 20.26 | kPa | 455.25 | Calculated Property |
| Pvap | 34.68 | kPa | 471.50 | Calculated Property |
| Pvap | 56.87 | kPa | 487.74 | Calculated Property |
| Pvap | 89.76 | kPa | 503.98 | Calculated Property |
| Pvap | 136.94 | kPa | 520.23 | Calculated Property |
| Pvap | 202.68 | kPa | 536.47 | Calculated Property |
| Pvap | [1.38e-05; 2128.96] | kPa | [247.56; 696.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.53103e+02 | |||
| Coefficient B | -1.35869e+04 | |||
| Coefficient C | -1.99591e+01 | |||
| Coefficient D | 9.74603e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 247.56 | |||
| Temperature range, max. | 696.00 | |||
| Pvap | 1.38e-05 | kPa | 247.56 | Calculated Property |
| Pvap | 4.56e-03 | kPa | 297.39 | Calculated Property |
| Pvap | 0.20 | kPa | 347.21 | Calculated Property |
| Pvap | 2.67 | kPa | 397.04 | Calculated Property |
| Pvap | 17.27 | kPa | 446.87 | Calculated Property |
| Pvap | 69.90 | kPa | 496.69 | Calculated Property |
| Pvap | 208.43 | kPa | 546.52 | Calculated Property |
| Pvap | 507.91 | kPa | 596.35 | Calculated Property |
| Pvap | 1084.54 | kPa | 646.17 | Calculated Property |
| Pvap | 2128.96 | kPa | 696.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Decanethiol.
Sources
- KDB Vapor Pressure Data
- 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).
- Hankinson and Thomson (1979), COSTALD parameters ChEDL chemicals 1.5.2, from Hankinson, R. W.; Thomson, G. H. A New Correlation for Saturated Densities of Liquids and Their Mixtures. AIChE J. 1979, 25, 653-663.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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