- InChI
- InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3
- InChI Key
- FSAGSGCELJTQFN-UHFFFAOYSA-N
- Formula
- C6H12OS
- SMILES
- CCC(S)C(C)C=O
- Molecular Weight1
- 132.22
- 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.
- 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 | 0.3947 | Relay (... Calculated Property | |
| ΔfG° | -75.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -246.08 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 10.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.92 | kJ/mol | Relay (... Calculated Property |
| IE | 9.11 | eV | Relay (... Calculated Property |
| log10WS | -1.08 | Relay (... Calculated Property | |
| logPoct/wat | 1.530 | Crippen Calculated Property | |
| McVol | 113.320 | ml/mol | McGowan Calculated Property |
| Pc | 3718.02 | kPa | Joback Calculated Property |
| Inp | [991.00; 995.00] |
|
|
| Inp | 991.00 | NIST | |
| Inp | 995.00 | NIST | |
| Inp | 991.00 | NIST | |
| Tboil | 433.02 | K | Relay (... Calculated Property |
| Tc | 643.36 | K | Relay (... Calculated Property |
| Tfus | 230.07 | K | Relay (... Calculated Property |
| Vc | 0.383 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [223.84; 282.85] | J/mol×K | [447.32; 652.02] |
|
| Cp,gas | 223.84 | J/mol×K | 447.32 | Joback Calculated Property |
| Cp,gas | 234.98 | J/mol×K | 481.44 | Joback Calculated Property |
| Cp,gas | 245.59 | J/mol×K | 515.55 | Joback Calculated Property |
| Cp,gas | 255.66 | J/mol×K | 549.67 | Joback Calculated Property |
| Cp,gas | 265.22 | J/mol×K | 583.79 | Joback Calculated Property |
| Cp,gas | 274.28 | J/mol×K | 617.90 | Joback Calculated Property |
| Cp,gas | 282.85 | J/mol×K | 652.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Mercapto-2-methylpentanal.
Sources
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