- InChI
- InChI=1S/C10H16O2S/c1-9(2)5-13-6-10(3,4)8(12)7(9)11/h5-6H2,1-4H3
- InChI Key
- GFZNLWBRSSKIQN-UHFFFAOYSA-N
- Formula
- C10H16O2S
- SMILES
- CC1(C)CSCC(C)(C)C(=O)C1=O
- Molecular Weight1
- 200.30
- CAS
- 2800-87-5
- Other Names
-
- 1,2-Cycloheptanedione-5-thia, 3,3,7,7-tetramethyl-
- 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 |
|---|---|---|---|
| ΔfG° | -178.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -421.57 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 2.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.15 | kJ/mol | Joback Calculated Property |
| IE | 8.75 | eV | NIST |
| log10WS | -1.86 | Crippen Calculated Property | |
| logPoct/wat | 1.924 | Crippen Calculated Property | |
| McVol | 160.390 | ml/mol | McGowan Calculated Property |
| Pc | 2995.87 | kPa | Joback Calculated Property |
| Tboil | 631.30 | K | Joback Calculated Property |
| Tc | 899.43 | K | Joback Calculated Property |
| Tfus | 469.77 | K | Joback Calculated Property |
| Vc | 0.576 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [419.05; 527.01] | J/mol×K | [631.30; 899.43] | 
|
| Cp,gas | 419.05 | J/mol×K | 631.30 | Joback Calculated Property |
| Cp,gas | 438.32 | J/mol×K | 675.99 | Joback Calculated Property |
| Cp,gas | 456.77 | J/mol×K | 720.68 | Joback Calculated Property |
| Cp,gas | 474.63 | J/mol×K | 765.37 | Joback Calculated Property |
| Cp,gas | 492.14 | J/mol×K | 810.06 | Joback Calculated Property |
| Cp,gas | 509.52 | J/mol×K | 854.75 | Joback Calculated Property |
| Cp,gas | 527.01 | J/mol×K | 899.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,5-Thiepanedione, 3,3,6,6-tetramethyl-.
Sources
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