- InChI
- InChI=1S/C13H18S/c1-3-10-8-5-9-7-12(10)14-13(6-8)11(9)4-2/h3-4,8-9,12-13H,5-7H2,1-2H3/b10-3+,11-4+
- InChI Key
- DQYPQUPLZVFUDV-HULALXFYSA-N
- Formula
- C13H18S
- SMILES
- CC=C1C2CC3CC1SC(C2)C3=CC
- Molecular Weight1
- 206.35
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 351.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 77.57 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.52 | kJ/mol | Joback Calculated Property |
| log10WS | -4.28 | Crippen Calculated Property | |
| logPoct/wat | 3.793 | Crippen Calculated Property | |
| McVol | 169.200 | ml/mol | McGowan Calculated Property |
| Pc | 2421.88 | kPa | Joback Calculated Property |
| Inp | [1645.00; 1689.00] |
|
|
| Inp | 1645.00 | NIST | |
| Inp | 1658.00 | NIST | |
| Inp | 1670.00 | NIST | |
| Inp | 1654.00 | NIST | |
| Inp | 1667.00 | NIST | |
| Inp | 1679.00 | NIST | |
| Inp | 1663.00 | NIST | |
| Inp | 1677.00 | NIST | |
| Inp | 1689.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Inp | 1679.00 | NIST | |
| Tboil | 577.77 | K | Joback Calculated Property |
| Tc | 808.16 | K | Joback Calculated Property |
| Tfus | 386.50 | K | Joback Calculated Property |
| Vc | 0.637 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [436.51; 534.96] | J/mol×K | [577.77; 808.16] |
|
| Cp,gas | 436.51 | J/mol×K | 577.77 | Joback Calculated Property |
| Cp,gas | 455.93 | J/mol×K | 616.17 | Joback Calculated Property |
| Cp,gas | 473.97 | J/mol×K | 654.57 | Joback Calculated Property |
| Cp,gas | 490.76 | J/mol×K | 692.97 | Joback Calculated Property |
| Cp,gas | 506.43 | J/mol×K | 731.37 | Joback Calculated Property |
| Cp,gas | 521.12 | J/mol×K | 769.76 | Joback Calculated Property |
| Cp,gas | 534.96 | J/mol×K | 808.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,8-diethylidene-2-thiaadamantane.
Sources
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