- InChI
- InChI=1S/C8H16O2S/c1-7(2)6-10-8(9)4-5-11-3/h7H,4-6H2,1-3H3
- InChI Key
- TUEGKTDHUCFRQP-UHFFFAOYSA-N
- Formula
- C8H16O2S
- SMILES
- CSCCC(=O)OCC(C)C
- Molecular Weight1
- 176.28
- 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).
- 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 | 0.5111 | Relay (... Calculated Property | |
| ΔfG° | -186.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -500.55 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 19.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.70 | kJ/mol | Relay (... Calculated Property |
| IE | 9.00 | eV | Relay (... Calculated Property |
| log10WS | -1.38 | Relay (... Calculated Property | |
| logPoct/wat | 1.939 | Crippen Calculated Property | |
| McVol | 147.370 | ml/mol | McGowan Calculated Property |
| Pc | 2726.86 | kPa | Joback Calculated Property |
| I | 1681.00 | NIST | |
| Tboil | 492.75 | K | Relay (... Calculated Property |
| Tc | 667.18 | K | Relay (... Calculated Property |
| Tfus | 220.28 | K | Relay (... Calculated Property |
| Vc | 0.529 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [331.94; 402.77] | J/mol×K | [527.07; 725.43] | 
|
| Cp,gas | 331.94 | J/mol×K | 527.07 | Joback Calculated Property |
| Cp,gas | 345.16 | J/mol×K | 560.13 | Joback Calculated Property |
| Cp,gas | 357.82 | J/mol×K | 593.19 | Joback Calculated Property |
| Cp,gas | 369.91 | J/mol×K | 626.25 | Joback Calculated Property |
| Cp,gas | 381.43 | J/mol×K | 659.31 | Joback Calculated Property |
| Cp,gas | 392.38 | J/mol×K | 692.37 | Joback Calculated Property |
| Cp,gas | 402.77 | J/mol×K | 725.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to isobutyl 3-(methylthio)propanoate.
Sources
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