- InChI
- InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
- InChI Key
- RCSBILYQLVXLJG-UHFFFAOYSA-N
- Formula
- C9H16O2
- SMILES
- C=CCOC(=O)CCCCC
- Molecular Weight1
- 156.22
- CAS
- 123-68-2
- Other Names
-
- 2-Propenyl hexanoate
- 2-Propenyl n-hexanoate
- Allyl caproate
- Allyl hexanoate
- Allyl n-hexanoate
- Allylester kyseliny kapronove
- Hexanoic acid, allyl ester
- allyl capronate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | -121.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -348.46 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.11 | kJ/mol | Joback Calculated Property |
| log10WS | -2.31 | Crippen Calculated Property | |
| logPoct/wat | 2.296 | Crippen Calculated Property | |
| McVol | 140.810 | ml/mol | McGowan Calculated Property |
| Pc | 2515.07 | kPa | Joback Calculated Property |
| Inp | [1056.00; 1080.00] |
|
|
| Inp | 1056.00 | NIST | |
| Inp | 1061.00 | NIST | |
| Inp | Outlier 1080.00 | NIST | |
| Inp | 1062.00 | NIST | |
| Inp | 1062.00 | NIST | |
| Inp | 1057.00 | NIST | |
| Inp | 1071.00 | NIST | |
| Inp | 1065.00 | NIST | |
| Inp | 1057.00 | NIST | |
| Inp | 1065.00 | NIST | |
| Inp | 1056.00 | NIST | |
| Inp | 1065.00 | NIST | |
| Inp | 1061.00 | NIST | |
| Inp | 1057.00 | NIST | |
| I | [1356.00; 1371.00] |
|
|
| I | 1370.00 | NIST | |
| I | 1358.00 | NIST | |
| I | 1360.00 | NIST | |
| I | 1371.00 | NIST | |
| I | 1360.00 | NIST | |
| I | 1356.00 | NIST | |
| I | 1356.00 | NIST | |
| I | 1371.00 | NIST | |
| Tboil | 478.29 | K | Joback Calculated Property |
| Tc | 655.34 | K | Joback Calculated Property |
| Tfus | 261.59 | K | Joback Calculated Property |
| Vc | 0.544 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [305.44; 374.26] | J/mol×K | [478.29; 655.34] |
|
| Cp,gas | 305.44 | J/mol×K | 478.29 | Joback Calculated Property |
| Cp,gas | 318.12 | J/mol×K | 507.80 | Joback Calculated Property |
| Cp,gas | 330.31 | J/mol×K | 537.31 | Joback Calculated Property |
| Cp,gas | 342.00 | J/mol×K | 566.81 | Joback Calculated Property |
| Cp,gas | 353.22 | J/mol×K | 596.32 | Joback Calculated Property |
| Cp,gas | 363.97 | J/mol×K | 625.83 | Joback Calculated Property |
| Cp,gas | 374.26 | J/mol×K | 655.34 | Joback Calculated Property |
| η | [0.0002419; 0.0030378] | Pa×s | [261.59; 478.29] |
|
| η | 0.0030378 | Pa×s | 261.59 | Joback Calculated Property |
| η | 0.0015428 | Pa×s | 297.71 | Joback Calculated Property |
| η | 0.0009072 | Pa×s | 333.82 | Joback Calculated Property |
| η | 0.0005918 | Pa×s | 369.94 | Joback Calculated Property |
| η | 0.0004165 | Pa×s | 406.06 | Joback Calculated Property |
| η | 0.0003104 | Pa×s | 442.17 | Joback Calculated Property |
| η | 0.0002419 | Pa×s | 478.29 | Joback Calculated Property |
| ΔvapH | 55.20 | kJ/mol | 298.15 | Vapor p... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [348.02; 491.64] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50787e+01 | |||
| Coefficient B | -4.13006e+03 | |||
| Coefficient C | -6.87940e+01 | |||
| Temperature range, min. | 348.02 | |||
| Temperature range, max. | 491.64 | |||
| Pvap | 1.33 | kPa | 348.02 | Calculated Property |
| Pvap | 2.97 | kPa | 363.98 | Calculated Property |
| Pvap | 6.08 | kPa | 379.94 | Calculated Property |
| Pvap | 11.62 | kPa | 395.89 | Calculated Property |
| Pvap | 20.90 | kPa | 411.85 | Calculated Property |
| Pvap | 35.69 | kPa | 427.81 | Calculated Property |
| Pvap | 58.23 | kPa | 443.77 | Calculated Property |
| Pvap | 91.29 | kPa | 459.72 | Calculated Property |
| Pvap | 138.15 | kPa | 475.68 | Calculated Property |
| Pvap | 202.63 | kPa | 491.64 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 2-propenyl ester.
Sources
- Crippen Method
- Crippen Method
- Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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