- InChI
- InChI=1S/C7H12O4S/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3
- InChI Key
- XNDKLLFGXIEGKL-UHFFFAOYSA-N
- Formula
- C7H12O4S
- SMILES
- COC(=O)CCSCC(=O)OC
- Molecular Weight1
- 192.23
- CAS
- 7400-45-5
- Other Names
-
- Propanoic acid, 3-[(2-methoxy-2-oxoethyl)thio]-, methyl ester
- Methyl 3-(methoxycarbonylmethylthio)propionate
- Propanoic acid, 3-(carbomethoxymethylthio)-, methyl ester
- Propanoic acid, 3-(((methoxycarbonyl)methyl)thio)-, methyl ester
- methyl 3-[(2-methoxy-2-oxoethyl)thio]propionate
- 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 | 0.5723 | Relay (1.0) Calculated Property | |
| ΔfG° | -426.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -733.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.13 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.456 | Crippen Calculated Property | |
| McVol | 140.720 | ml/mol | McGowan Calculated Property |
| Pc | 3152.62 | kPa | Joback Calculated Property |
| Tboil | 533.16 | K | Relay (1.0) Calculated Property |
| Tc | 720.20 | K | Relay (1.0) Calculated Property |
| Tfus | 256.10 | K | Relay (1.0) Calculated Property |
| Vc | 0.508 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [325.49; 383.55] | J/mol×K | [580.92; 784.42] | 
|
| Cp,gas | 325.49 | J/mol×K | 580.92 | Joback Calculated Property |
| Cp,gas | 336.44 | J/mol×K | 614.84 | Joback Calculated Property |
| Cp,gas | 346.91 | J/mol×K | 648.75 | Joback Calculated Property |
| Cp,gas | 356.88 | J/mol×K | 682.67 | Joback Calculated Property |
| Cp,gas | 366.32 | J/mol×K | 716.58 | Joback Calculated Property |
| Cp,gas | 375.21 | J/mol×K | 750.50 | Joback Calculated Property |
| Cp,gas | 383.55 | J/mol×K | 784.42 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 414.50 ± 0.50 | K | 1.70 | NIST |
Similar Compounds
Find more compounds similar to Dimethyl 3-thiaadipate.
Sources
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