- InChI
- InChI=1S/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3
- InChI Key
- VMHWVDZUYLYJAJ-UHFFFAOYSA-N
- Formula
- C11H22O2S
- SMILES
- CCCCC(=O)OCCC(S)CCC
- Molecular Weight1
- 218.36
- Other Names
-
- 3-mercaptohexyl pentanoate
- 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).
- 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 | 0.6624 | Relay (1.0) Calculated Property | |
| ΔfG° | -165.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -573.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.208 | Crippen Calculated Property | |
| McVol | 189.640 | ml/mol | McGowan Calculated Property |
| Pc | 2151.31 | kPa | Joback Calculated Property |
| I | [1955.00; 1955.00] |
|
|
| I | 1955.00 | NIST | |
| I | 1955.00 | NIST | |
| Tboil | 530.22 | K | Relay (1.0) Calculated Property |
| Tc | 716.73 | K | Relay (1.0) Calculated Property |
| Tfus | 208.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.688 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [472.19; 554.75] | J/mol×K | [589.79; 780.71] |
|
| Cp,gas | 472.19 | J/mol×K | 589.79 | Joback Calculated Property |
| Cp,gas | 487.71 | J/mol×K | 621.61 | Joback Calculated Property |
| Cp,gas | 502.52 | J/mol×K | 653.43 | Joback Calculated Property |
| Cp,gas | 516.61 | J/mol×K | 685.25 | Joback Calculated Property |
| Cp,gas | 530.01 | J/mol×K | 717.07 | Joback Calculated Property |
| Cp,gas | 542.72 | J/mol×K | 748.89 | Joback Calculated Property |
| Cp,gas | 554.75 | J/mol×K | 780.71 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pentanoic acid, 3-mercaptohexyl ester.
Sources
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