- InChI
- InChI=1S/C7H14O2S/c1-5(6(2)10)4-9-7(3)8/h5-6,10H,4H2,1-3H3
- InChI Key
- WSSATKFAZLYQGN-UHFFFAOYSA-N
- Formula
- C7H14O2S
- SMILES
- CC(=O)OCC(C)C(C)S
- Molecular Weight1
- 162.25
- 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 | 0.4649 | Relay (1.0) Calculated Property | |
| ΔfG° | -277.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -508.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.504 | Crippen Calculated Property | |
| McVol | 133.280 | ml/mol | McGowan Calculated Property |
| Pc | 3069.34 | kPa | Joback Calculated Property |
| Inp | [1119.00; 1122.00] |
|
|
| Inp | 1119.00 | NIST | |
| Inp | 1122.00 | NIST | |
| Inp | 1119.00 | NIST | |
| I | [1612.00; 1619.00] |
|
|
| I | 1612.00 | NIST | |
| I | 1619.00 | NIST | |
| Tboil | 467.39 | K | Relay (1.0) Calculated Property |
| Tc | 655.56 | K | Relay (1.0) Calculated Property |
| Tfus | 223.44 | K | Relay (1.0) Calculated Property |
| Vc | 0.460 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [282.04; 349.89] | J/mol×K | [479.96; 682.70] |
|
| Cp,gas | 282.04 | J/mol×K | 479.96 | Joback Calculated Property |
| Cp,gas | 294.82 | J/mol×K | 513.75 | Joback Calculated Property |
| Cp,gas | 307.01 | J/mol×K | 547.54 | Joback Calculated Property |
| Cp,gas | 318.60 | J/mol×K | 581.33 | Joback Calculated Property |
| Cp,gas | 329.61 | J/mol×K | 615.12 | Joback Calculated Property |
| Cp,gas | 340.04 | J/mol×K | 648.91 | Joback Calculated Property |
| Cp,gas | 349.89 | J/mol×K | 682.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-mercapto-2-methylbutyl-acetate.
Sources
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