- InChI
- InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
- InChI Key
- JDLKFOPOAOFWQN-UHFFFAOYSA-N
- Formula
- C6H10OS2
- SMILES
- C=CCSS(=O)CC=C
- Molecular Weight1
- 162.28
- 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).
- 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 | 0.2731 | Relay (1.0) Calculated Property | |
| ΔfG° | -9.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -56.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| log10WS | [-0.83; -0.83] |
|
|
| log10WS | -0.83 | Aq. Solubility Prediction | |
| log10WS | -0.83 | Estimated Solubility | |
| logPoct/wat | 1.755 | Crippen Calculated Property | |
| McVol | 125.370 | ml/mol | McGowan Calculated Property |
| Pc | 3872.29 | kPa | Joback Calculated Property |
| Tboil | 484.83 | K | Relay (1.0) Calculated Property |
| Tc | 750.53 | K | Relay (1.0) Calculated Property |
| Tfus | 237.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.410 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [234.06; 291.34] | J/mol×K | [457.10; 663.91] |
|
| Cp,gas | 234.06 | J/mol×K | 457.10 | Joback Calculated Property |
| Cp,gas | 244.91 | J/mol×K | 491.57 | Joback Calculated Property |
| Cp,gas | 255.24 | J/mol×K | 526.04 | Joback Calculated Property |
| Cp,gas | 265.03 | J/mol×K | 560.50 | Joback Calculated Property |
| Cp,gas | 274.31 | J/mol×K | 594.97 | Joback Calculated Property |
| Cp,gas | 283.08 | J/mol×K | 629.44 | Joback Calculated Property |
| Cp,gas | 291.34 | J/mol×K | 663.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to allicin.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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