- InChI
- InChI=1S/C8H16O2S/c1-6(10-7(2)9)5-8(3,4)11/h6,11H,5H2,1-4H3
- InChI Key
- BLBLFIXJLJBUPQ-UHFFFAOYSA-N
- Formula
- C8H16O2S
- SMILES
- CC(=O)OC(C)CC(C)(C)S
- 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 | 0.4817 | Relay (1.0) Calculated Property | |
| ΔfG° | -187.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -543.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.036 | Crippen Calculated Property | |
| McVol | 147.370 | ml/mol | McGowan Calculated Property |
| Pc | 2925.00 | kPa | Joback Calculated Property |
| Inp | [1096.00; 1096.00] |
|
|
| Inp | 1096.00 | NIST | |
| Inp | 1096.00 | NIST | |
| Inp | 1096.00 | NIST | |
| Inp | 1096.00 | NIST | |
| I | [1518.00; 1518.00] |
|
|
| I | 1518.00 | NIST | |
| I | 1518.00 | NIST | |
| Tboil | 451.32 | K | Relay (1.0) Calculated Property |
| Tc | 642.36 | K | Relay (1.0) Calculated Property |
| Tfus | 274.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.517 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [332.94; 406.55] | J/mol×K | [517.92; 729.05] |
|
| Cp,gas | 332.94 | J/mol×K | 517.92 | Joback Calculated Property |
| Cp,gas | 347.09 | J/mol×K | 553.11 | Joback Calculated Property |
| Cp,gas | 360.46 | J/mol×K | 588.30 | Joback Calculated Property |
| Cp,gas | 373.06 | J/mol×K | 623.49 | Joback Calculated Property |
| Cp,gas | 384.92 | J/mol×K | 658.68 | Joback Calculated Property |
| Cp,gas | 396.08 | J/mol×K | 693.87 | Joback Calculated Property |
| Cp,gas | 406.55 | J/mol×K | 729.05 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Mercapto-4-methylpentyl-2-acetate.
Sources
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