- InChI
- InChI=1S/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3
- InChI Key
- GMXSGLCDVHHWIB-UHFFFAOYSA-N
- Formula
- C6H12O2S
- SMILES
- CC(=O)OCCC(C)S
- Molecular Weight1
- 148.22
- 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 | 0.4789 | Relay (... Calculated Property | |
| ΔfG° | -207.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -474.73 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 14.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.34 | kJ/mol | Relay (... Calculated Property |
| IE | 9.04 | eV | Relay (... Calculated Property |
| log10WS | -0.68 | Relay (... Calculated Property | |
| logPoct/wat | 1.258 | Crippen Calculated Property | |
| McVol | 119.190 | ml/mol | McGowan Calculated Property |
| Pc | 3560.02 | kPa | Joback Calculated Property |
| Inp | [1035.00; 1035.00] |
|
|
| Inp | 1035.00 | NIST | |
| Inp | 1035.00 | NIST | |
| I | [1559.00; 1559.00] |
|
|
| I | 1559.00 | NIST | |
| I | 1559.00 | NIST | |
| Tboil | 455.46 | K | Relay (... Calculated Property |
| Tc | 639.70 | K | Relay (... Calculated Property |
| Tfus | 200.91 | K | Relay (... Calculated Property |
| Vc | 0.423 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [244.02; 302.80] | J/mol×K | [475.39; 679.41] |
|
| Cp,gas | 244.02 | J/mol×K | 475.39 | Joback Calculated Property |
| Cp,gas | 254.95 | J/mol×K | 509.39 | Joback Calculated Property |
| Cp,gas | 265.43 | J/mol×K | 543.40 | Joback Calculated Property |
| Cp,gas | 275.45 | J/mol×K | 577.40 | Joback Calculated Property |
| Cp,gas | 285.02 | J/mol×K | 611.41 | Joback Calculated Property |
| Cp,gas | 294.14 | J/mol×K | 645.41 | Joback Calculated Property |
| Cp,gas | 302.80 | J/mol×K | 679.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-mercaptobutyl-acetate.
Sources
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