- InChI
- InChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3
- InChI Key
- HEZWKNVLHZGPOE-UHFFFAOYSA-N
- Formula
- C7H14O2S
- SMILES
- CC(=O)OCCC(C)(C)S
- Molecular Weight1
- 162.25
- Other Names
-
- 3-Methyl-3-sulfanylbutyl Acetate
- 3-mercapto-3-methylbutyl- acetate
- 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 | 0.4842 | Relay (1.0) Calculated Property | |
| ΔfG° | -270.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -491.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.92 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.648 | Crippen Calculated Property | |
| McVol | 133.280 | ml/mol | McGowan Calculated Property |
| Pc | 3079.57 | kPa | Joback Calculated Property |
| Inp | [1080.00; 1082.00] |
|
|
| Inp | 1082.00 | NIST | |
| Inp | 1080.00 | NIST | |
| Inp | 1082.00 | NIST | |
| I | [1566.00; 1568.00] |
|
|
| I | 1566.00 | NIST | |
| I | 1568.00 | NIST | |
| I | 1568.00 | NIST | |
| Tboil | 461.18 | K | Relay (1.0) Calculated Property |
| Tc | 651.48 | K | Relay (1.0) Calculated Property |
| Tfus | 263.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.470 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [284.68; 353.10] | J/mol×K | [477.61; 684.13] |
|
| Cp,gas | 284.68 | J/mol×K | 477.61 | Joback Calculated Property |
| Cp,gas | 297.87 | J/mol×K | 512.03 | Joback Calculated Property |
| Cp,gas | 310.32 | J/mol×K | 546.45 | Joback Calculated Property |
| Cp,gas | 322.04 | J/mol×K | 580.87 | Joback Calculated Property |
| Cp,gas | 333.06 | J/mol×K | 615.29 | Joback Calculated Property |
| Cp,gas | 343.41 | J/mol×K | 649.71 | Joback Calculated Property |
| Cp,gas | 353.10 | J/mol×K | 684.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, 3-mercapto-3-methylbutyl ester.
Sources
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