- InChI
- InChI=1S/C8H16O2S/c1-4-8(11)6(2)5-10-7(3)9/h6,8,11H,4-5H2,1-3H3
- InChI Key
- RVVSZQSNXSLHMC-UHFFFAOYSA-N
- Formula
- C8H16O2S
- SMILES
- CCC(S)C(C)COC(C)=O
- Molecular Weight1
- 176.28
- 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 | 0.4864 | Relay (1.0) Calculated Property | |
| ΔfG° | -192.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -535.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.894 | Crippen Calculated Property | |
| McVol | 147.370 | ml/mol | McGowan Calculated Property |
| Pc | 2890.51 | kPa | Joback Calculated Property |
| Inp | 1207.00 | NIST | |
| I | [1687.00; 1692.00] |
|
|
| I | 1687.00 | NIST | |
| I | 1692.00 | NIST | |
| Tboil | 482.95 | K | Relay (1.0) Calculated Property |
| Tc | 668.02 | K | Relay (1.0) Calculated Property |
| Tfus | 219.32 | K | Relay (1.0) Calculated Property |
| Vc | 0.506 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [329.93; 401.82] | J/mol×K | [520.71; 723.56] |
|
| Cp,gas | 329.93 | J/mol×K | 520.71 | Joback Calculated Property |
| Cp,gas | 343.43 | J/mol×K | 554.52 | Joback Calculated Property |
| Cp,gas | 356.32 | J/mol×K | 588.33 | Joback Calculated Property |
| Cp,gas | 368.60 | J/mol×K | 622.14 | Joback Calculated Property |
| Cp,gas | 380.27 | J/mol×K | 655.94 | Joback Calculated Property |
| Cp,gas | 391.34 | J/mol×K | 689.75 | Joback Calculated Property |
| Cp,gas | 401.82 | J/mol×K | 723.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-mercapto-2-methylpentyl-acetate.
Sources
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