- InChI
- InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
- InChI Key
- GVIJJXMXTUZIOD-UHFFFAOYSA-N
- Formula
- C12H8S2
- SMILES
- c1ccc2c(c1)Sc1ccccc1S2
- Molecular Weight1
- 216.32
- CAS
- 92-85-3
- Other Names
-
- 9,10-Dithiaanthracene
- Thiaanthrene
- Thianthren
- di-o-phenylene disulfide
- dibenzo-1,4-dithiin
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-7256.00; -7235.40] | kJ/mol |
|
| ΔcH°solid | -7256.00 ± 4.80 | kJ/mol | NIST |
| ΔcH°solid | -7253.30 ± 1.40 | kJ/mol | NIST |
| ΔcH°solid | -7252.50 ± 2.20 | kJ/mol | NIST |
| ΔcH°solid | -7252.09 | kJ/mol | NIST |
| ΔcH°solid | -7250.30 ± 2.90 | kJ/mol | NIST |
| ΔcH°solid | -7250.70 ± 1.60 | kJ/mol | NIST |
| ΔcH°solid | Outlier -7235.40 ± 0.67 | kJ/mol | NIST |
| ΔfH°gas | 266.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [181.30; 186.60] | kJ/mol |
|
| ΔfH°solid | 186.60 ± 4.80 | kJ/mol | NIST |
| ΔfH°solid | 184.20 ± 1.50 | kJ/mol | NIST |
| ΔfH°solid | 182.60 ± 1.30 | kJ/mol | NIST |
| ΔfH°solid | 181.30 ± 2.30 | kJ/mol | NIST |
| ΔfusH° | 20.62 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [99.39; 99.40] | kJ/mol |
|
| ΔsubH° | 99.39 ± 0.56 | kJ/mol | NIST |
| ΔsubH° | 99.40 ± 0.60 | kJ/mol | NIST |
| ΔsubH° | 99.39 ± 0.56 | kJ/mol | NIST |
| ΔsubH° | 99.40 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 83.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [7.70; 7.93] | eV |
|
| IE | 7.80 | eV | NIST |
| IE | 7.70 | eV | NIST |
| IE | 7.80 ± 0.03 | eV | NIST |
| IE | 7.90 | eV | NIST |
| IE | 7.93 | eV | NIST |
| log10WS | -6.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.302 | Crippen Calculated Property | |
| McVol | 154.260 | ml/mol | McGowan Calculated Property |
| Inp | [327.90; 1909.00] |
|
|
| Inp | 1901.00 | NIST | |
| Inp | 1883.00 | NIST | |
| Inp | 1909.00 | NIST | |
| Inp | 1901.00 | NIST | |
| Inp | 1901.00 | NIST | |
| Inp | 327.90 | NIST | |
| Inp | 328.58 | NIST | |
| Inp | 330.13 | NIST | |
| Inp | 327.90 | NIST | |
| Inp | 1883.00 | NIST | |
| S°solid,1 bar | 230.89 | J/mol×K | NIST |
| Tboil | 639.20 | K | NIST |
| Tfus | [429.00; 429.85] | K |
|
| Tfus | 429.00 ± 1.00 | K | NIST |
| Tfus | 429.85 ± 0.50 | K | NIST |
| Ttriple | [428.43; 429.57] | K |
|
| Ttriple | 429.57 ± 0.00 | K | NIST |
| Ttriple | 428.43 ± 0.38 | K | NIST |
| Ttriple | 429.57 ± 0.00 | K | NIST |
| Ttriple | 428.43 ± 0.38 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [343.58; 406.63] | J/mol×K | [640.08; 927.46] |
|
| Cp,gas | 343.58 | J/mol×K | 640.08 | Joback Calculated Property |
| Cp,gas | 356.64 | J/mol×K | 687.98 | Joback Calculated Property |
| Cp,gas | 368.41 | J/mol×K | 735.87 | Joback Calculated Property |
| Cp,gas | 379.09 | J/mol×K | 783.77 | Joback Calculated Property |
| Cp,gas | 388.89 | J/mol×K | 831.67 | Joback Calculated Property |
| Cp,gas | 398.00 | J/mol×K | 879.57 | Joback Calculated Property |
| Cp,gas | 406.63 | J/mol×K | 927.46 | Joback Calculated Property |
| Cp,solid | [220.17; 224.97] | J/mol×K | [298.15; 298.15] |
|
| Cp,solid | 220.17 | J/mol×K | 298.15 | NIST |
| Cp,solid | 224.97 | J/mol×K | 298.15 | NIST |
| ΔfusH | [27.55; 27.56] | kJ/mol | [429.58; 429.60] |
|
| ΔfusH | 27.56 | kJ/mol | 429.58 | NIST |
| ΔfusH | 27.56 | kJ/mol | 429.58 | NIST |
| ΔfusH | 27.55 | kJ/mol | 429.60 | NIST |
| ΔfusH | 27.55 | kJ/mol | 429.60 | NIST |
| ΔfusH | 27.55 | kJ/mol | 429.60 | NIST |
| ΔsubH | [97.50; 103.60] | kJ/mol | [350.00; 393.00] |
|
| ΔsubH | 103.60 ± 0.40 | kJ/mol | 350.00 | NIST |
| ΔsubH | 103.60 ± 0.40 | kJ/mol | 350.00 | NIST |
| ΔsubH | 98.60 ± 0.50 | kJ/mol | 353.00 | NIST |
| ΔsubH | 97.50 ± 6.30 | kJ/mol | 353.00 | NIST |
| ΔsubH | 98.60 ± 0.50 | kJ/mol | 353.00 | NIST |
| ΔsubH | 98.00 | kJ/mol | 393.00 | NIST |
| ΔvapH | [61.70; 72.70] | kJ/mol | [438.00; 517.00] |
|
| ΔvapH | 71.10 | kJ/mol | 438.00 | NIST |
| ΔvapH | 71.20 | kJ/mol | 444.50 | NIST |
| ΔvapH | 68.40 | kJ/mol | 499.50 | NIST |
| ΔvapH | 69.10 | kJ/mol | 511.50 | NIST |
| ΔvapH | 68.70 | kJ/mol | 511.50 | NIST |
| ΔvapH | 69.90 | kJ/mol | 517.00 | NIST |
| ΔvapH | 61.70 | kJ/mol | 517.00 | NIST |
| ΔvapH | 64.50 | kJ/mol | 517.00 | NIST |
| ΔvapH | 67.20 | kJ/mol | 517.00 | NIST |
| ΔvapH | 72.70 | kJ/mol | 517.00 | NIST |
| ΔvapH | 72.70 | kJ/mol | 517.00 | NIST |
| ΔvapH | 69.90 | kJ/mol | 517.00 | NIST |
| ΔvapH | 67.20 | kJ/mol | 517.00 | NIST |
| ΔvapH | 64.50 | kJ/mol | 517.00 | NIST |
| ΔvapH | 61.70 | kJ/mol | 517.00 | NIST |
| Psub | [1.61e-04; 1.20e-03] | kPa | [344.27; 364.06] |
|
| Psub | 1.61e-04 | kPa | 344.27 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 1.63e-04 | kPa | 344.27 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 1.61e-04 | kPa | 344.27 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 2.00e-04 | kPa | 346.12 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 1.98e-04 | kPa | 346.12 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 1.97e-04 | kPa | 346.12 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 2.46e-04 | kPa | 348.10 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 2.43e-04 | kPa | 348.10 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 2.39e-04 | kPa | 348.10 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 2.99e-04 | kPa | 350.26 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 3.01e-04 | kPa | 350.26 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 2.99e-04 | kPa | 350.26 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 3.70e-04 | kPa | 352.11 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 3.68e-04 | kPa | 352.11 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 3.62e-04 | kPa | 352.11 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 4.47e-04 | kPa | 354.10 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 4.46e-04 | kPa | 354.10 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 4.39e-04 | kPa | 354.10 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 5.49e-04 | kPa | 356.26 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 5.60e-04 | kPa | 356.26 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 5.55e-04 | kPa | 356.26 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 6.80e-04 | kPa | 358.10 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 6.87e-04 | kPa | 358.10 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 6.69e-04 | kPa | 358.10 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 9.92e-04 | kPa | 362.05 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 9.95e-04 | kPa | 362.05 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 9.73e-04 | kPa | 362.05 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 1.20e-03 | kPa | 364.06 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 1.20e-03 | kPa | 364.06 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
| Psub | 1.17e-03 | kPa | 364.06 | Thermodynamic Study on the Sublimation of Anthracene-Like Compounds |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 477.20 | K | 1.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.64; 202.63] | kPa | [460.00; 674.28] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.86659e+01 | |||
| Coefficient B | -9.49527e+03 | |||
| Coefficient C | 3.67360e+01 | |||
| Temperature range, min. | 460.00 | |||
| Temperature range, max. | 674.28 | |||
| Pvap | 0.64 | kPa | 460.00 | Calculated Property |
| Pvap | 1.53 | kPa | 483.81 | Calculated Property |
| Pvap | 3.40 | kPa | 507.62 | Calculated Property |
| Pvap | 7.05 | kPa | 531.43 | Calculated Property |
| Pvap | 13.82 | kPa | 555.24 | Calculated Property |
| Pvap | 25.69 | kPa | 579.04 | Calculated Property |
| Pvap | 45.61 | kPa | 602.85 | Calculated Property |
| Pvap | 77.70 | kPa | 626.66 | Calculated Property |
| Pvap | 127.58 | kPa | 650.47 | Calculated Property |
| Pvap | 202.63 | kPa | 674.28 | Calculated Property |
Similar Compounds
Find more compounds similar to Thianthrene.
Mixtures
- Thianthrene + Nonane
- Thianthrene + Decane
- Thianthrene + Undecane
- Thianthrene + Hexadecane
- Thianthrene + Ethyl ether
- Thianthrene + Diisopropyl ether
- Thianthrene + 1,4-Dioxane
- Thianthrene + 1-Decanol
- Thianthrene + 1,2-Ethanediol
- Thianthrene + Acetonitrile
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Solubility of 9-fluorenone, thianthrene and xanthene in organic solvents
- Standard molar enthalpy of formation of monothiodibenzoylmethane by rotating-bomb calorimetry
- Redesigning the rotating-bomb combustion calorimeter
- Experimental and computational thermochemical study of two fluorobenzazoles: 5-fluoro-2-methylbenzoxazole and 5-fluoro-2-methylbenzothiazole
- Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K
- Thermodynamic Study on the Sublimation of Anthracene-Like Compounds
- Sulfur-Containing Ionic Liquids. Rotating-Bomb Combustion Calorimetry and First-Principles Calculations for 1-Ethyl-3-methylimidazolium Thiocyanate
- Limiting Partition Coefficients of Sulfur-Containing Aromatics in a Biphasic [bmim][MeSO4]-Supercritical CO2 System
- Solute Partitioning Between 1-n-Butyl-3-methylimidazolium Trifluoromethanesulfonate Ionic Liquid and Supercritical CO2
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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