- InChI
- InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3
- InChI Key
- MEIRRNXMZYDVDW-UHFFFAOYSA-N
- Formula
- C6H10O
- SMILES
- CC=CC=CCO
- Molecular Weight1
- 98.14
- CAS
- 111-28-4
- Other Names
-
- 1-Hydroxy-2,4-hexadiene
- 2,4-Hexadiene-1-ol
- 2,4-Hexadienol
- Hexacose
- Hexakose
- Sorbic alcohol
- Sorbinic alcohol
- Sorbyl alcohol
- hexa-2,4-dien-1-ol
- n-Hexa-2,4-dien-1-ol
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -146.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.79 | kJ/mol | Joback Calculated Property |
| IE | 8.37 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.111 | Crippen Calculated Property | |
| McVol | 92.670 | ml/mol | McGowan Calculated Property |
| Inp | [882.00; 916.00] |
|
|
| Inp | 882.00 | NIST | |
| Inp | 891.00 | NIST | |
| Inp | 916.00 | NIST | |
| Inp | 882.00 | NIST | |
| Ip | [1523.00; 1588.00] |
|
|
| Ip | 1523.00 | NIST | |
| Ip | 1588.00 | NIST | |
| Ip | 1570.00 | NIST | |
| Tboil | 443.99 | K | Relay (1.0) Calculated Property |
| Tfus | [302.00; 303.65] | K |
|
| Tfus | 303.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 302.00 ± 2.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [117.26; 286.38] | 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 | -2.56390e+01 | |||
| Coefficient B | 6.47820e-01 | |||
| Coefficient C | -5.00600e-04 | |||
| Coefficient D | 1.64800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 117.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 148.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 174.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 197.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 217.56 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 234.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 249.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 262.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 274.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 286.38 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0021416; 0.0001778] | Pa×s | [302.82; 430.03] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.45586e+01 | |||
| Coefficient B | 2.54747e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 302.82 | |||
| Temperature range, max. | 430.03 | |||
| η | 0.0021416 | Pa×s | 302.82 | Calculated Property |
| η | 0.0014717 | Pa×s | 316.96 | Calculated Property |
| η | 0.0010443 | Pa×s | 331.09 | Calculated Property |
| η | 0.0007621 | Pa×s | 345.23 | Calculated Property |
| η | 0.0005701 | Pa×s | 359.36 | Calculated Property |
| η | 0.0004360 | Pa×s | 373.50 | Calculated Property |
| η | 0.0003400 | Pa×s | 387.63 | Calculated Property |
| η | 0.0002698 | Pa×s | 401.76 | Calculated Property |
| η | 0.0002175 | Pa×s | 415.90 | Calculated Property |
| η | 0.0001778 | Pa×s | 430.03 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [306.93; 430.62] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.56104e+01 | |||
| Coefficient B | -3.88524e+03 | |||
| Coefficient C | -5.33670e+01 | |||
| Temperature range, min. | 306.93 | |||
| Temperature range, max. | 430.62 | |||
| Pvap | 1.33 | kPa | 306.93 | Calculated Property |
| Pvap | 2.93 | kPa | 320.67 | Calculated Property |
| Pvap | 5.97 | kPa | 334.42 | Calculated Property |
| Pvap | 11.37 | kPa | 348.16 | Calculated Property |
| Pvap | 20.45 | kPa | 361.90 | Calculated Property |
| Pvap | 34.98 | kPa | 375.65 | Calculated Property |
| Pvap | 57.28 | kPa | 389.39 | Calculated Property |
| Pvap | 90.22 | kPa | 403.13 | Calculated Property |
| Pvap | 137.31 | kPa | 416.88 | Calculated Property |
| Pvap | 202.67 | kPa | 430.62 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Hexadien-1-ol.
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)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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