- InChI
- InChI=1S/C7H14O2S/c1-3-7(10)4-5-9-6(2)8/h7,10H,3-5H2,1-2H3
- InChI Key
- OQIQMXHPUQSUKO-UHFFFAOYSA-N
- Formula
- C7H14O2S
- SMILES
- CCC(S)CCOC(C)=O
- Molecular Weight1
- 162.25
- 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 | 0.5027 | Relay (1.0) Calculated Property | |
| ΔfG° | -275.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -504.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.648 | Crippen Calculated Property | |
| McVol | 133.280 | ml/mol | McGowan Calculated Property |
| Pc | 3042.32 | kPa | Joback Calculated Property |
| Inp | [1144.00; 1144.00] |
|
|
| Inp | 1144.00 | NIST | |
| Inp | 1144.00 | NIST | |
| I | [1649.00; 1649.00] |
|
|
| I | 1649.00 | NIST | |
| I | 1649.00 | NIST | |
| Tboil | 472.31 | K | Relay (1.0) Calculated Property |
| Tc | 660.37 | K | Relay (1.0) Calculated Property |
| Tfus | 208.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.471 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.78; 414.48] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.51430e+01 | |||
| Coefficient B | 6.47240e-01 | |||
| Coefficient C | -2.88000e-04 | |||
| Coefficient D | 2.01000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 228.97 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 263.67 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 294.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 322.89 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 347.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 368.95 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 387.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 402.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 414.48 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-mercaptopentyl-acetate.
Sources
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