- InChI
- InChI=1S/C9H18O2S/c1-3-4-5-9(12)6-7-11-8(2)10/h9,12H,3-7H2,1-2H3
- InChI Key
- JWESHEXXXWDVAQ-UHFFFAOYSA-N
- Formula
- C9H18O2S
- SMILES
- CCCCC(S)CCOC(C)=O
- Molecular Weight1
- 190.30
- 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 | 0.5759 | Relay (1.0) Calculated Property | |
| ΔfG° | -182.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -539.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.428 | Crippen Calculated Property | |
| McVol | 161.460 | ml/mol | McGowan Calculated Property |
| Pc | 2592.49 | kPa | Joback Calculated Property |
| Inp | [1324.00; 1324.00] |
|
|
| Inp | 1324.00 | NIST | |
| Inp | 1324.00 | NIST | |
| I | 1823.00 | NIST | |
| Tboil | 504.92 | K | Relay (1.0) Calculated Property |
| Tc | 685.01 | K | Relay (1.0) Calculated Property |
| Tfus | 218.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.578 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [375.39; 450.35] | J/mol×K | [544.03; 739.88] |
|
| Cp,gas | 375.39 | J/mol×K | 544.03 | Joback Calculated Property |
| Cp,gas | 389.44 | J/mol×K | 576.67 | Joback Calculated Property |
| Cp,gas | 402.86 | J/mol×K | 609.31 | Joback Calculated Property |
| Cp,gas | 415.65 | J/mol×K | 641.95 | Joback Calculated Property |
| Cp,gas | 427.82 | J/mol×K | 674.60 | Joback Calculated Property |
| Cp,gas | 439.39 | J/mol×K | 707.24 | Joback Calculated Property |
| Cp,gas | 450.35 | J/mol×K | 739.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-mercaptoheptyl-acetate.
Sources
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