- InChI
- InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
- InChI Key
- NIAAGQAEVGMHPM-UHFFFAOYSA-N
- Formula
- C7H8S2
- SMILES
- Cc1ccc(S)c(S)c1
- Molecular Weight1
- 156.27
- CAS
- 496-74-2
- Other Names
-
- Toluene-3,4-dithiol
- 3,4-Dimercaptotoluene
- 3,4-Dimercaptotoluol
- 4-Methyl-1,2-benzenedithiol
- Dithiol
- 1,2-Dimercapto-4-methylbenzene
- 4-Methyl-1,2-dimercaptobenzene
- USAF B-59
- NSC 5391
- 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).
- 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 |
|---|---|---|---|
| ω | 0.3767 | Relay (1.0) Calculated Property | |
| ΔfG° | 159.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 74.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.572 | Crippen Calculated Property | |
| McVol | 118.430 | ml/mol | McGowan Calculated Property |
| Pc | 4684.89 | kPa | Joback Calculated Property |
| Tboil | 510.37 | K | Relay (1.0) Calculated Property |
| Tc | 756.93 | K | Relay (1.0) Calculated Property |
| Tfus | 315.79 | K | Relay (1.0) Calculated Property |
| Vc | 0.392 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.24; 278.62] | J/mol×K | [521.92; 789.57] | 
|
| Cp,gas | 222.24 | J/mol×K | 521.92 | Joback Calculated Property |
| Cp,gas | 233.51 | J/mol×K | 566.53 | Joback Calculated Property |
| Cp,gas | 243.99 | J/mol×K | 611.14 | Joback Calculated Property |
| Cp,gas | 253.71 | J/mol×K | 655.74 | Joback Calculated Property |
| Cp,gas | 262.70 | J/mol×K | 700.35 | Joback Calculated Property |
| Cp,gas | 270.99 | J/mol×K | 744.96 | Joback Calculated Property |
| Cp,gas | 278.62 | J/mol×K | 789.57 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 409.20 | K | 2.30 | NIST |
Similar Compounds
Find more compounds similar to 1,2-Benzenedithiol, 4-methyl-.
Sources
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