- InChI
- InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
- InChI Key
- ZJLMKPKYJBQJNH-UHFFFAOYSA-N
- Formula
- C3H8S2
- SMILES
- SCCCS
- Molecular Weight1
- 108.23
- CAS
- 109-80-8
- Other Names
-
- 1,3-Dimercaptopropane
- 1,3-Propanedimercaptan
- Dithiotrimethyleneglycol
- NDR-132
- Trimethylene dimercaptan
- Trimethylenedithioglycol
- Trimethylenedithiol
- propane-1,3-dithiol
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 |
|---|---|---|---|
| ΔcH°liquid | -3449.20 ± 1.10 | kJ/mol | NIST |
| ΔfG° | 33.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -29.80 ± 1.20 | kJ/mol | NIST |
| ΔfH°liquid | -79.50 ± 1.20 | kJ/mol | NIST |
| ΔfusH° | 11.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [49.66; 49.70] | kJ/mol |
|
| ΔvapH° | 49.66 | kJ/mol | NIST |
| ΔvapH° | 49.70 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 49.70 | kJ/mol | NIST |
| ΔvapH° | 49.70 | kJ/mol | NIST |
| log10WS | -1.22 | Crippen Calculated Property | |
| logPoct/wat | 1.236 | Crippen Calculated Property | |
| McVol | 85.830 | ml/mol | McGowan Calculated Property |
| Pc | 5266.25 | kPa | Joback Calculated Property |
| Inp | [861.00; 951.00] |
|
|
| Inp | 951.00 | NIST | |
| Inp | 921.00 | NIST | |
| Inp | 951.00 | NIST | |
| Inp | 898.00 | NIST | |
| Inp | 861.00 | NIST | |
| I | [1448.00; 1457.00] |
|
|
| I | 1448.00 | NIST | |
| I | 1457.00 | NIST | |
| I | 1448.00 | NIST | |
| Tboil | 442.20 | K | NIST |
| Tc | 614.54 | K | Joback Calculated Property |
| Tfus | 196.49 | K | Joback Calculated Property |
| Vc | 0.311 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [138.78; 179.70] | J/mol×K | [393.76; 614.54] |
|
| Cp,gas | 138.78 | J/mol×K | 393.76 | Joback Calculated Property |
| Cp,gas | 146.50 | J/mol×K | 430.56 | Joback Calculated Property |
| Cp,gas | 153.84 | J/mol×K | 467.35 | Joback Calculated Property |
| Cp,gas | 160.82 | J/mol×K | 504.15 | Joback Calculated Property |
| Cp,gas | 167.45 | J/mol×K | 540.94 | Joback Calculated Property |
| Cp,gas | 173.74 | J/mol×K | 577.74 | Joback Calculated Property |
| Cp,gas | 179.70 | J/mol×K | 614.54 | Joback Calculated Property |
| ΔvapH | [41.60; 50.90] | kJ/mol | [392.00; 411.50] |
|
| ΔvapH | 50.90 | kJ/mol | 392.00 | NIST |
| ΔvapH | 41.60 | kJ/mol | 411.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 214.84] | kPa | [321.00; 473.19] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.61058e+01 | |||
| Coefficient B | -5.08533e+03 | |||
| Coefficient C | 4.84000e-01 | |||
| Temperature range, min. | 321.00 | |||
| Temperature range, max. | 473.19 | |||
| Pvap | 1.33 | kPa | 321.00 | Calculated Property |
| Pvap | 2.94 | kPa | 337.91 | Calculated Property |
| Pvap | 6.01 | kPa | 354.82 | Calculated Property |
| Pvap | 11.51 | kPa | 371.73 | Calculated Property |
| Pvap | 20.85 | kPa | 388.64 | Calculated Property |
| Pvap | 35.92 | kPa | 405.55 | Calculated Property |
| Pvap | 59.27 | kPa | 422.46 | Calculated Property |
| Pvap | 94.11 | kPa | 439.37 | Calculated Property |
| Pvap | 144.38 | kPa | 456.28 | Calculated Property |
| Pvap | 214.84 | kPa | 473.19 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Propanedithiol.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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