- InChI
- InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3
- InChI Key
- GRLJIIJNZJVMGP-UHFFFAOYSA-N
- Formula
- C5H10OS
- SMILES
- CCCC(=O)SC
- Molecular Weight1
- 118.20
- CAS
- 2432-51-1
- Other Names
-
- Butyric acid, thio-, S-methyl ester
- Methane n-thiolbutyrate
- S-Methyl thiobutyrate
- Methyl thiobutanoate
- s-Methyl thiobutanoate
- Methylthiobutyrate
- S-methyl butanethioate
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.3260 | Relay (1.0) Calculated Property | |
| ΔfG° | -104.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -244.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.676 | Crippen Calculated Property | |
| McVol | 99.230 | ml/mol | McGowan Calculated Property |
| Pc | 3819.82 | kPa | Joback Calculated Property |
| Inp | [863.00; 874.00] |
|
|
| Inp | 874.00 | NIST | |
| Inp | 874.00 | NIST | |
| Inp | 867.00 | NIST | |
| Inp | 863.00 | NIST | |
| Inp | 870.00 | NIST | |
| Inp | 869.00 | NIST | |
| Inp | 867.00 | NIST | |
| I | [1195.00; 1215.00] |
|
|
| I | 1198.00 | NIST | |
| I | 1215.00 | NIST | |
| I | 1195.00 | NIST | |
| I | 1195.00 | NIST | |
| I | 1198.00 | NIST | |
| I | 1215.00 | NIST | |
| Tboil | 404.56 | K | Relay (1.0) Calculated Property |
| Tc | 600.72 | K | Relay (1.0) Calculated Property |
| Tfus | 234.10 | 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 | [184.53; 235.68] | J/mol×K | [436.45; 639.57] |
|
| Cp,gas | 184.53 | J/mol×K | 436.45 | Joback Calculated Property |
| Cp,gas | 194.04 | J/mol×K | 470.30 | Joback Calculated Property |
| Cp,gas | 203.15 | J/mol×K | 504.16 | Joback Calculated Property |
| Cp,gas | 211.86 | J/mol×K | 538.01 | Joback Calculated Property |
| Cp,gas | 220.19 | J/mol×K | 571.86 | Joback Calculated Property |
| Cp,gas | 228.12 | J/mol×K | 605.72 | Joback Calculated Property |
| Cp,gas | 235.68 | J/mol×K | 639.57 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 415.70 | K | 101.00 | NIST |
Similar Compounds
Find more compounds similar to Butanethioic acid, S-methyl ester.
Sources
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