- InChI
- InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3
- InChI Key
- BVOSSZSHBZQJOI-UHFFFAOYSA-N
- Formula
- C6H12O
- SMILES
- C=CC(O)CCC
- Molecular Weight1
- 100.16
- CAS
- 4798-44-1
- Other Names
-
- 1-Hexene-3-ol
- 3-Hydroxy-1-hexene
- Hex-1-en-3-ol
- Hexen-3-ol
- Propylvinylcarbinol
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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 |
|---|---|---|---|
| ΔfH°gas | -230.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.60 | eV | Relay (1.0) Calculated Property |
| log10WS | [-0.59; -0.59] |
|
|
| log10WS | -0.59 | Aq. Solubility Prediction | |
| log10WS | -0.59 | Estimated Solubility | |
| logPoct/wat | 1.333 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Pc | 3664.21 | kPa | Joback Calculated Property |
| Inp | [746.00; 779.00] |
|
|
| Inp | 771.00 | NIST | |
| Inp | 770.00 | NIST | |
| Inp | 767.00 | NIST | |
| Inp | Outlier 746.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 756.00 | NIST | |
| Inp | 769.00 | NIST | |
| Inp | 779.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | 767.00 | NIST | |
| Inp | 771.00 | NIST | |
| Inp | 764.00 | NIST | |
| Inp | 771.00 | NIST | |
| Inp | 771.00 | NIST | |
| Inp | 770.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 767.00 | NIST | |
| I | [1225.00; 1295.00] |
|
|
| I | 1225.00 | NIST | |
| I | 1228.00 | NIST | |
| I | 1254.00 | NIST | |
| I | 1261.00 | NIST | |
| I | 1295.00 | NIST | |
| I | 1248.00 | NIST | |
| I | 1225.00 | NIST | |
| I | 1295.00 | NIST | |
| Tboil | 405.16 | K | Relay (1.0) Calculated Property |
| Tc | 566.66 | K | Relay (1.0) Calculated Property |
| Tfus | 202.08 | K | Relay (1.0) Calculated Property |
| Vc | 0.356 | 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
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.60; 202.65] | kPa | [295.70; 454.93] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.41423e+01 | |||
| Coefficient B | -3.53631e+03 | |||
| Coefficient C | -5.44770e+01 | |||
| Temperature range, min. | 295.70 | |||
| Temperature range, max. | 454.93 | |||
| Pvap | 0.60 | kPa | 295.70 | Calculated Property |
| Pvap | 1.62 | kPa | 313.39 | Calculated Property |
| Pvap | 3.89 | kPa | 331.08 | Calculated Property |
| Pvap | 8.38 | kPa | 348.78 | Calculated Property |
| Pvap | 16.57 | kPa | 366.47 | Calculated Property |
| Pvap | 30.44 | kPa | 384.16 | Calculated Property |
| Pvap | 52.57 | kPa | 401.85 | Calculated Property |
| Pvap | 86.10 | kPa | 419.55 | Calculated Property |
| Pvap | 134.73 | kPa | 437.24 | Calculated Property |
| Pvap | 202.65 | kPa | 454.93 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Hexen-3-ol.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Vapor pressures and thermophysical properties of selected hexenols and recommended vapor pressure for hexan-1-ol
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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that the value is more than 2 standard deviations away from the
property mean.
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