- InChI
- InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3
- InChI Key
- VTAPYUYITKYXJB-UHFFFAOYSA-N
- Formula
- C6H12O2S
- SMILES
- CC(C)(S)CCOC=O
- Molecular Weight1
- 148.22
- CAS
- 50746-10-6
- Other Names
-
- 3-Mercapto-3-methylbutyl formate
- Formic acid 3-mercapto-3-methyl-butyl ester
- 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 | 0.4782 | Relay (1.0) Calculated Property | |
| ΔfG° | -172.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -403.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.258 | Crippen Calculated Property | |
| McVol | 119.190 | ml/mol | McGowan Calculated Property |
| Pc | 3655.35 | kPa | Joback Calculated Property |
| Inp | [1020.00; 1027.00] |
|
|
| Inp | 1020.00 | NIST | |
| Inp | 1027.00 | NIST | |
| Inp | 1027.00 | NIST | |
| I | [1497.00; 1523.00] |
|
|
| I | 1497.00 | NIST | |
| I | 1521.00 | NIST | |
| I | 1523.00 | NIST | |
| I | 1507.00 | NIST | |
| I | 1517.00 | NIST | |
| Tboil | 452.82 | K | Relay (1.0) Calculated Property |
| Tc | 637.53 | K | Relay (1.0) Calculated Property |
| Tfus | 261.82 | K | Relay (1.0) Calculated Property |
| Vc | 0.404 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [248.56; 307.71] | J/mol×K | [467.39; 674.54] |
|
| Cp,gas | 248.56 | J/mol×K | 467.39 | Joback Calculated Property |
| Cp,gas | 259.88 | J/mol×K | 501.91 | Joback Calculated Property |
| Cp,gas | 270.60 | J/mol×K | 536.44 | Joback Calculated Property |
| Cp,gas | 280.72 | J/mol×K | 570.96 | Joback Calculated Property |
| Cp,gas | 290.26 | J/mol×K | 605.49 | Joback Calculated Property |
| Cp,gas | 299.25 | J/mol×K | 640.01 | Joback Calculated Property |
| Cp,gas | 307.71 | J/mol×K | 674.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercapto-3-methylbutyl formate (ester).
Sources
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