- InChI
- InChI=1S/C8H14O2S/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
- InChI Key
- FXOMETKMHQLOHH-UHFFFAOYSA-N
- Formula
- C8H14O2S
- SMILES
- CC(=O)CC(=O)SC(C)(C)C
- Molecular Weight1
- 174.26
- CAS
- 15925-47-0
- Other Names
-
- Acetoacetic acid, 1-thio-, S-tert-butyl ester
- S-tert-Butyl 3-oxothiobutyrate
- S-tert-Butyl acetothioacetate
- tert-Butyl acetothiolacetate
- 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).
- 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 | 0.3875 | Relay (1.0) Calculated Property | |
| ΔfG° | -205.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -454.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.024 | Crippen Calculated Property | |
| McVol | 143.070 | ml/mol | McGowan Calculated Property |
| Pc | 3005.73 | kPa | Joback Calculated Property |
| Tboil | 479.51 | K | Relay (1.0) Calculated Property |
| Tc | 674.67 | K | Relay (1.0) Calculated Property |
| Tfus | 309.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.490 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [328.41; 394.32] | J/mol×K | [555.73; 772.83] | 
|
| Cp,gas | 328.41 | J/mol×K | 555.73 | Joback Calculated Property |
| Cp,gas | 341.32 | J/mol×K | 591.91 | Joback Calculated Property |
| Cp,gas | 353.42 | J/mol×K | 628.10 | Joback Calculated Property |
| Cp,gas | 364.73 | J/mol×K | 664.28 | Joback Calculated Property |
| Cp,gas | 375.30 | J/mol×K | 700.46 | Joback Calculated Property |
| Cp,gas | 385.15 | J/mol×K | 736.64 | Joback Calculated Property |
| Cp,gas | 394.32 | J/mol×K | 772.83 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 370.70 | K | 0.10 | NIST |
Similar Compounds
Find more compounds similar to Butanethioic acid, 3-oxo-, S-(1,1-dimethylethyl) ester.
Sources
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