- InChI
- InChI=1S/C20H28O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)18-23-19-15-12-11-13-16-19/h11-13,15-16H,2,5-10,14,17-18H2,1H3
- InChI Key
- BMBCZUYMRAIGMT-UHFFFAOYSA-N
- Formula
- C20H28O2S
- SMILES
- CCC#CCCCCCCCCOC(=O)CSc1ccccc1
- Molecular Weight1
- 332.50
- 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.
- 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 | 0.7581 | Relay (1.0) Calculated Property | |
| ΔfG° | 231.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -261.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 51.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.466 | Crippen Calculated Property | |
| McVol | 284.090 | ml/mol | McGowan Calculated Property |
| Pc | 1497.67 | kPa | Joback Calculated Property |
| Inp | 2548.00 | NIST | |
| Tboil | 649.64 | K | Relay (1.0) Calculated Property |
| Tc | 862.88 | K | Relay (1.0) Calculated Property |
| Tfus | 307.43 | K | Relay (1.0) Calculated Property |
| Vc | 1.009 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [840.40; 922.90] | J/mol×K | [837.75; 1056.07] | 
|
| Cp,gas | 840.40 | J/mol×K | 837.75 | Joback Calculated Property |
| Cp,gas | 857.10 | J/mol×K | 874.14 | Joback Calculated Property |
| Cp,gas | 872.57 | J/mol×K | 910.52 | Joback Calculated Property |
| Cp,gas | 886.84 | J/mol×K | 946.91 | Joback Calculated Property |
| Cp,gas | 899.96 | J/mol×K | 983.29 | Joback Calculated Property |
| Cp,gas | 911.97 | J/mol×K | 1019.68 | Joback Calculated Property |
| Cp,gas | 922.90 | J/mol×K | 1056.07 | Joback Calculated Property |
Similar Compounds
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Sources
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