- InChI
- InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
- InChI Key
- ULIKDJVNUXNQHS-UHFFFAOYSA-N
- Formula
- C3H6S
- SMILES
- C=CCS
- Molecular Weight1
- 74.14
- CAS
- 870-23-5
- Other Names
-
- 2-Propene-1-thiol
- Allylthiol
- CH2=CHCH2SH
- 2-Propenyl-1-thiol
- 2-Propenyl mercaptan
- prop-2-ene-1-thiol
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 91.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 58.66 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 6.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 28.34 | kJ/mol | Joback Calculated Property |
| IE | [9.25; 9.25] | eV |
|
| IE | 9.25 | eV | NIST |
| IE | 9.25 | eV | NIST |
| log10WS | -1.00 | Crippen Calculated Property | |
| logPoct/wat | 1.102 | Crippen Calculated Property | |
| McVol | 65.180 | ml/mol | McGowan Calculated Property |
| Pc | 5102.04 | kPa | Joback Calculated Property |
| Inp | [575.00; 616.00] |
|
|
| Inp | 603.00 | NIST | |
| Inp | 603.00 | NIST | |
| Inp | 580.00 | NIST | |
| Inp | 583.00 | NIST | |
| Inp | 579.00 | NIST | |
| Inp | 593.00 | NIST | |
| Inp | 612.00 | NIST | |
| Inp | 594.00 | NIST | |
| Inp | 594.00 | NIST | |
| Inp | 616.00 | NIST | |
| Inp | 575.00 | NIST | |
| Inp | 593.00 | NIST | |
| Inp | 575.00 | NIST | |
| Inp | 603.00 | NIST | |
| I | [863.00; 904.00] |
|
|
| I | 901.00 | NIST | |
| I | 904.00 | NIST | |
| I | 891.00 | NIST | |
| I | 887.00 | NIST | |
| I | Outlier 863.00 | NIST | |
| I | 895.00 | NIST | |
| I | 901.00 | NIST | |
| I | 904.00 | NIST | |
| I | 895.00 | NIST | |
| Tboil | [340.00; 363.00] | K |
|
| Tboil | 340.70 | K | NIST |
| Tboil | 342.00 | K | NIST |
| Tboil | 340.00 ± 3.00 | K | NIST |
| Tboil | 363.00 ± 6.00 | K | NIST |
| Tc | 522.92 | K | Joback Calculated Property |
| Tfus | 158.27 | K | Joback Calculated Property |
| Vc | 0.238 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [90.91; 123.18] | J/mol×K | [327.58; 522.92] |
|
| Cp,gas | 90.91 | J/mol×K | 327.58 | Joback Calculated Property |
| Cp,gas | 96.96 | J/mol×K | 360.14 | Joback Calculated Property |
| Cp,gas | 102.73 | J/mol×K | 392.69 | Joback Calculated Property |
| Cp,gas | 108.23 | J/mol×K | 425.25 | Joback Calculated Property |
| Cp,gas | 113.46 | J/mol×K | 457.80 | Joback Calculated Property |
| Cp,gas | 118.45 | J/mol×K | 490.36 | Joback Calculated Property |
| Cp,gas | 123.18 | J/mol×K | 522.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Allyl mercaptan.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.