- InChI
- InChI=1S/C6H6S2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
- InChI Key
- ZWOASCVFHSYHOB-UHFFFAOYSA-N
- Formula
- C6H6S2
- SMILES
- Sc1cccc(S)c1
- Molecular Weight1
- 142.24
- CAS
- 626-04-0
- Other Names
-
- Benzene-1,3-dithiol
- 1,3-Benzedithiol
- 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).
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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° | 161.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 134.85 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.36 | kJ/mol | Joback Calculated Property |
| log10WS | -2.50 | Crippen Calculated Property | |
| logPoct/wat | 2.264 | Crippen Calculated Property | |
| McVol | 104.340 | ml/mol | McGowan Calculated Property |
| Pc | 5486.97 | kPa | Joback Calculated Property |
| I | [2467.00; 2467.00] |
|
|
| I | 2467.00 | NIST | |
| I | 2467.00 | NIST | |
| Tboil | [518.00; 518.20] | K |
|
| Tboil | 518.20 | K | NIST |
| Tboil | 518.00 | K | NIST |
| Tc | 766.38 | K | Joback Calculated Property |
| Tfus | 300.00 | K | NIST |
| Vc | 0.371 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [182.33; 232.55] | J/mol×K | [494.06; 766.38] |
|
| Cp,gas | 182.33 | J/mol×K | 494.06 | Joback Calculated Property |
| Cp,gas | 192.58 | J/mol×K | 539.45 | Joback Calculated Property |
| Cp,gas | 202.02 | J/mol×K | 584.83 | Joback Calculated Property |
| Cp,gas | 210.70 | J/mol×K | 630.22 | Joback Calculated Property |
| Cp,gas | 218.65 | J/mol×K | 675.61 | Joback Calculated Property |
| Cp,gas | 225.92 | J/mol×K | 721.00 | Joback Calculated Property |
| Cp,gas | 232.55 | J/mol×K | 766.38 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [335.00; 401.70] | K | [0.03; 2.10] |
|
| Tboilr | 335.00 | K | 0.03 | NIST |
| Tboilr | 401.70 | K | 2.10 | NIST |
Similar Compounds
Find more compounds similar to 1,3-Benzenedithiol.
Sources
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