- InChI
- InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
- InChI Key
- TZNJKOLXWHXDAF-UHFFFAOYSA-N
- Formula
- C10H20O2S
- SMILES
- CCCC(=O)OCCC(S)CCC
- Molecular Weight1
- 204.33
- CAS
- 136954-21-7
- Other Names
-
- Butanoic acid, 3-mercaptohexyl ester
- 3-sulfanylhexyl butanoate
- 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° | -173.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -461.33 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.36 | kJ/mol | Joback Calculated Property |
| log10WS | -3.05 | Crippen Calculated Property | |
| logPoct/wat | 2.818 | Crippen Calculated Property | |
| McVol | 175.550 | ml/mol | McGowan Calculated Property |
| Pc | 2356.49 | kPa | Joback Calculated Property |
| I | [1821.00; 1860.00] |
|
|
| I | 1860.00 | NIST | |
| I | 1821.00 | NIST | |
| Tboil | 566.91 | K | Joback Calculated Property |
| Tc | 760.21 | K | Joback Calculated Property |
| Tfus | 296.08 | K | Joback Calculated Property |
| Vc | 0.667 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [422.94; 501.97] | J/mol×K | [566.91; 760.21] |
|
| Cp,gas | 422.94 | J/mol×K | 566.91 | Joback Calculated Property |
| Cp,gas | 437.78 | J/mol×K | 599.13 | Joback Calculated Property |
| Cp,gas | 451.94 | J/mol×K | 631.34 | Joback Calculated Property |
| Cp,gas | 465.43 | J/mol×K | 663.56 | Joback Calculated Property |
| Cp,gas | 478.26 | J/mol×K | 695.77 | Joback Calculated Property |
| Cp,gas | 490.44 | J/mol×K | 727.99 | Joback Calculated Property |
| Cp,gas | 501.97 | J/mol×K | 760.21 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercaptohexyl butanoate.
Sources
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