- InChI
- InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3
- InChI Key
- KVXKOWZLYWBURN-UHFFFAOYSA-N
- Formula
- C12H24O2S
- SMILES
- CCCCCC(=O)OCCC(S)CCC
- Molecular Weight1
- 232.38
- CAS
- 136954-22-8
- Other Names
-
- Hexanoic acid, 3-mercaptohexyl ester
- 3-sulfanylhexyl hexanoate
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -156.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -502.61 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.81 | kJ/mol | Joback Calculated Property |
| log10WS | -3.89 | Crippen Calculated Property | |
| logPoct/wat | 3.599 | Crippen Calculated Property | |
| McVol | 203.730 | ml/mol | McGowan Calculated Property |
| Pc | 1971.80 | kPa | Joback Calculated Property |
| I | [2025.00; 2046.00] |
|
|
| I | 2046.00 | NIST | |
| I | 2025.00 | NIST | |
| I | 2046.00 | NIST | |
| Tboil | 612.67 | K | Joback Calculated Property |
| Tc | 801.44 | K | Joback Calculated Property |
| Tfus | 318.62 | K | Joback Calculated Property |
| Vc | 0.779 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [523.04; 608.65] | J/mol×K | [612.67; 801.44] |
|
| Cp,gas | 523.04 | J/mol×K | 612.67 | Joback Calculated Property |
| Cp,gas | 539.16 | J/mol×K | 644.13 | Joback Calculated Property |
| Cp,gas | 554.52 | J/mol×K | 675.59 | Joback Calculated Property |
| Cp,gas | 569.14 | J/mol×K | 707.06 | Joback Calculated Property |
| Cp,gas | 583.02 | J/mol×K | 738.52 | Joback Calculated Property |
| Cp,gas | 596.19 | J/mol×K | 769.98 | Joback Calculated Property |
| Cp,gas | 608.65 | J/mol×K | 801.44 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercaptohexyl hexanoate.
Sources
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