- 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).
- 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).
- 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).
- 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).
- 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 |
| 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 |
| IE | 9.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.49 | Relay (1.0) 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 | |
| Ip | [1448.00; 1457.00] |
|
|
| Ip | 1448.00 | NIST | |
| Ip | 1457.00 | NIST | |
| Ip | 1448.00 | NIST | |
| Tboil | 442.20 | K | NIST |
| Tc | 693.91 | K | Relay (1.0) Calculated Property |
| Tfus | 194.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.295 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 |
|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Cp,gas | [110.69; 224.84] | 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 | 2.99430e+01 | |||
| Coefficient B | 3.43400e-01 | |||
| Coefficient C | -1.84200e-04 | |||
| Coefficient D | 3.57000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 110.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 129.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 147.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 162.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 176.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 189.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 199.91 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 209.42 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 217.69 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 224.84 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 214.84] | kPa | [321.00; 473.19] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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