- InChI
- InChI=1S/C5H8O2S/c1-7-5(6)3-4-8-2/h3-4H,1-2H3/b4-3+
- InChI Key
- KAFIOMPFBSDFPP-ONEGZZNKSA-N
- Formula
- C5H8O2S
- SMILES
- COC(=O)C=CSC
- Molecular Weight1
- 132.18
- CAS
- 15904-85-5
- Other Names
-
- (E)-2-Propenoic acid, 3-methylthio-, methyl ester
- Methyl 3-(methylthio)-2-propenoate, (E)
- 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 | 0.3681 | Relay (1.0) Calculated Property | |
| ΔfG° | -129.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -326.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.036 | Crippen Calculated Property | |
| McVol | 100.800 | ml/mol | McGowan Calculated Property |
| Pc | 3990.60 | kPa | Joback Calculated Property |
| Inp | 1062.00 | NIST | |
| I | [1663.00; 1675.00] |
|
|
| I | 1675.00 | NIST | |
| I | 1663.00 | NIST | |
| Tboil | 452.05 | K | Relay (1.0) Calculated Property |
| Tc | 633.31 | K | Relay (1.0) Calculated Property |
| Tfus | 261.00 | K | Relay (1.0) Calculated Property |
| Vc | 0.343 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [188.44; 235.46] | J/mol×K | [463.03; 675.06] |
|
| Cp,gas | 188.44 | J/mol×K | 463.03 | Joback Calculated Property |
| Cp,gas | 197.25 | J/mol×K | 498.37 | Joback Calculated Property |
| Cp,gas | 205.66 | J/mol×K | 533.71 | Joback Calculated Property |
| Cp,gas | 213.69 | J/mol×K | 569.05 | Joback Calculated Property |
| Cp,gas | 221.33 | J/mol×K | 604.38 | Joback Calculated Property |
| Cp,gas | 228.58 | J/mol×K | 639.72 | Joback Calculated Property |
| Cp,gas | 235.46 | J/mol×K | 675.06 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 3-(methylthio)-(E)-2-propenoate.
Sources
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