- InChI
- InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3
- InChI Key
- YGKHJWTVMIMEPQ-UHFFFAOYSA-N
- Formula
- C3H8S2
- SMILES
- CC(S)CS
- Molecular Weight1
- 108.23
- CAS
- 814-67-5
- Other Names
-
- 1,2-Dimercaptopropane
- 1,2-Dithiolpropane
- 1,2-Propanedithiol-propylene dimercaptan
- 2,3-Dimercaptopropane
- propane-1,2-dithiol
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -61.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.235 | Crippen Calculated Property | |
| McVol | 85.830 | ml/mol | McGowan Calculated Property |
| Inp | [832.00; 895.00] |
|
|
| Inp | 895.00 | NIST | |
| Inp | 895.00 | NIST | |
| Inp | 873.00 | NIST | |
| Inp | 880.00 | NIST | |
| Inp | 895.00 | NIST | |
| Inp | 832.00 | NIST | |
| Inp | 832.00 | NIST | |
| Ip | [1355.00; 1355.00] |
|
|
| Ip | 1355.00 | NIST | |
| Ip | 1355.00 | NIST | |
| Tboil | 413.46 | K | Relay (1.0) Calculated Property |
| Tc | 663.31 | K | Relay (1.0) Calculated Property |
| Tfus | 152.87 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [110.37; 225.38] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.82610e+01 | |||
| Coefficient B | 3.49320e-01 | |||
| Coefficient C | -1.87400e-04 | |||
| Coefficient D | 3.52000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 110.37 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 129.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 147.56 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 163.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 177.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 189.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 200.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 210.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 218.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 225.38 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [313.12; 481.49] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.28839e+01 | |||
| Coefficient B | -3.19667e+03 | |||
| Coefficient C | -5.93420e+01 | |||
| Temperature range, min. | 313.12 | |||
| Temperature range, max. | 481.49 | |||
| Pvap | 1.33 | kPa | 313.12 | Calculated Property |
| Pvap | 3.17 | kPa | 331.83 | Calculated Property |
| Pvap | 6.73 | kPa | 350.54 | Calculated Property |
| Pvap | 13.05 | kPa | 369.24 | Calculated Property |
| Pvap | 23.48 | kPa | 387.95 | Calculated Property |
| Pvap | 39.65 | kPa | 406.66 | Calculated Property |
| Pvap | 63.46 | kPa | 425.37 | Calculated Property |
| Pvap | 97.04 | kPa | 444.07 | Calculated Property |
| Pvap | 142.65 | kPa | 462.78 | Calculated Property |
| Pvap | 202.66 | kPa | 481.49 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Propanedithiol.
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
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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