- InChI
- InChI=1S/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3
- InChI Key
- HSCZLQOPSGMKTK-UHFFFAOYSA-N
- Formula
- C8H16O2S
- SMILES
- CCCC(=O)OCCCSC
- Molecular Weight1
- 176.28
- CAS
- 16630-60-7
- Other Names
-
- 3-(methylthio)propyl butyrate
- 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).
- 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 | 0.5428 | Relay (... Calculated Property | |
| ΔfG° | -184.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -492.46 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 23.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.76 | kJ/mol | Relay (... Calculated Property |
| IE | 8.68 | eV | Relay (... Calculated Property |
| log10WS | -1.36 | Relay (... Calculated Property | |
| logPoct/wat | 2.083 | Crippen Calculated Property | |
| McVol | 147.370 | ml/mol | McGowan Calculated Property |
| Pc | 2704.22 | kPa | Joback Calculated Property |
| Tboil | 495.74 | K | Relay (... Calculated Property |
| Tc | 678.49 | K | Relay (... Calculated Property |
| Tfus | 222.87 | K | Relay (... Calculated Property |
| Vc | 0.536 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [331.65; 400.90] | J/mol×K | [527.51; 721.73] | 
|
| Cp,gas | 331.65 | J/mol×K | 527.51 | Joback Calculated Property |
| Cp,gas | 344.52 | J/mol×K | 559.88 | Joback Calculated Property |
| Cp,gas | 356.87 | J/mol×K | 592.25 | Joback Calculated Property |
| Cp,gas | 368.68 | J/mol×K | 624.62 | Joback Calculated Property |
| Cp,gas | 379.96 | J/mol×K | 656.99 | Joback Calculated Property |
| Cp,gas | 390.70 | J/mol×K | 689.36 | Joback Calculated Property |
| Cp,gas | 400.90 | J/mol×K | 721.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(methylthio)propyl butanoate.
Sources
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