- InChI
- InChI=1S/C6H10OS/c1-2-5-8-6-3-4-7/h2-3,6-7H,1,4-5H2/b6-3+
- InChI Key
- LWYSEPBDBMVXNJ-ZZXKWVIFSA-N
- Formula
- C6H10OS
- SMILES
- C=CCS/C=C/CO
- Molecular Weight1
- 130.21
- ω : Acentric Factor.
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-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 |
|---|---|---|---|
| ω | 0.4866 | Relay (1.0) Calculated Property | |
| ΔfG° | 64.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -110.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.23 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.412 | Crippen Calculated Property | |
| McVol | 109.020 | ml/mol | McGowan Calculated Property |
| Pc | 3950.57 | kPa | Joback Calculated Property |
| Inp | [1038.00; 1038.00] |
|
|
| Inp | 1038.00 | NIST | |
| Inp | 1038.00 | NIST | |
| Tboil | 493.26 | K | Relay (1.0) Calculated Property |
| Tc | 691.33 | K | Relay (1.0) Calculated Property |
| Tfus | 247.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.356 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.96; 315.04] | 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 | 5.15200e+00 | |||
| Coefficient B | 6.02190e-01 | |||
| Coefficient C | -3.99500e-04 | |||
| Coefficient D | 1.07200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.96 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 172.94 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 200.19 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 224.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 244.87 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 262.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 278.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 292.40 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 304.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 315.04 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propen-1-ol, 3-(2-propenylthio).
Sources
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