- InChI
- InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
- InChI Key
- JUCARGIKESIVLB-UHFFFAOYSA-N
- Formula
- C8H16O2S
- SMILES
- CCCC(S)CCOC(C)=O
- Molecular Weight1
- 176.28
- Other Names
-
- 3-sulfanylhexyl acetate
- 1-Hexanol, 3-mercapto-, 1-acetate
- 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).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | 0.5352 | Relay (1.0) Calculated Property | |
| ΔfG° | -266.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -514.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.038 | Crippen Calculated Property | |
| McVol | 147.370 | ml/mol | McGowan Calculated Property |
| Pc | 2744.03 | kPa | Joback Calculated Property |
| Inp | [1227.00; 1252.00] |
|
|
| Inp | 1252.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1252.00 | NIST | |
| I | [1697.00; 1741.00] |
|
|
| I | 1740.00 | NIST | |
| I | 1728.00 | NIST | |
| I | 1732.00 | NIST | |
| I | 1735.00 | NIST | |
| I | 1741.00 | NIST | |
| I | 1739.00 | NIST | |
| I | 1725.00 | NIST | |
| I | 1735.00 | NIST | |
| I | 1735.00 | NIST | |
| I | 1725.00 | NIST | |
| I | Outlier 1697.00 | NIST | |
| I | 1727.00 | NIST | |
| I | 1735.00 | NIST | |
| I | 1732.00 | NIST | |
| Tboil | 489.03 | K | Relay (1.0) Calculated Property |
| Tc | 672.60 | K | Relay (1.0) Calculated Property |
| Tfus | 208.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.525 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [325.14; 396.68] | J/mol×K | [503.28; 698.98] |
|
| Cp,gas | 325.14 | J/mol×K | 503.28 | Joback Calculated Property |
| Cp,gas | 338.59 | J/mol×K | 535.90 | Joback Calculated Property |
| Cp,gas | 351.42 | J/mol×K | 568.51 | Joback Calculated Property |
| Cp,gas | 363.64 | J/mol×K | 601.13 | Joback Calculated Property |
| Cp,gas | 375.25 | J/mol×K | 633.75 | Joback Calculated Property |
| Cp,gas | 386.26 | J/mol×K | 666.36 | Joback Calculated Property |
| Cp,gas | 396.68 | J/mol×K | 698.98 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercaptohexyl acetate.
Sources
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