- 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
- 156.23
- CAS
- 123-68-2
- Other Names
-
- 2-Propenyl n-hexanoate
- 2-propenyl hexanoate
- Allyl caproate
- Allyl n-hexanoate
- Allylester kyseliny kapronove
- allyl capronate
- allyl hexanoate
- ω : Acentric Factor.
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- Ip : 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 | 0.5224 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -429.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.296 | Crippen Calculated Property | |
| McVol | 140.810 | ml/mol | McGowan Calculated Property |
| Pc | 2414.74 | kPa | Joback Calculated Property |
| Inp | [1056.00; 1080.00] |
|
|
| Inp | 1061.00 | NIST | |
| 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 | 1057.00 | NIST | |
| Ip | [1356.00; 1371.00] |
|
|
| Ip | 1370.00 | NIST | |
| Ip | 1358.00 | NIST | |
| Ip | 1360.00 | NIST | |
| Ip | 1371.00 | NIST | |
| Ip | 1360.00 | NIST | |
| Ip | 1356.00 | NIST | |
| Ip | 1356.00 | NIST | |
| Ip | 1371.00 | NIST | |
| Tboil | 452.37 | K | Relay (1.0) Calculated Property |
| Tc | 643.15 | K | Relay (1.0) Calculated Property |
| Tfus | 198.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.516 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 55.20 | kJ/mol | 298.15 | Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [202.93; 463.25] | 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 | 1.71250e+01 | |||
| Coefficient B | 7.84020e-01 | |||
| Coefficient C | -3.94100e-04 | |||
| Coefficient D | 5.62000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 202.93 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 247.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 288.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 324.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 356.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 384.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 409.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 430.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 448.46 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 463.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0054330; 0.0002553] | Pa×s | [231.76; 444.03] |
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 | -1.16117e+01 | |||
| Coefficient B | 1.48244e+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. | 231.76 | |||
| Temperature range, max. | 444.03 | |||
| η | 0.0054330 | Pa×s | 231.76 | Calculated Property |
| η | 0.0030092 | Pa×s | 255.35 | Calculated Property |
| η | 0.0018419 | Pa×s | 278.93 | Calculated Property |
| η | 0.0012170 | Pa×s | 302.52 | Calculated Property |
| η | 0.0008539 | Pa×s | 326.10 | Calculated Property |
| η | 0.0006284 | Pa×s | 349.69 | Calculated Property |
| η | 0.0004807 | Pa×s | 373.27 | Calculated Property |
| η | 0.0003797 | Pa×s | 396.86 | Calculated Property |
| η | 0.0003079 | Pa×s | 420.44 | Calculated Property |
| η | 0.0002553 | Pa×s | 444.03 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [348.02; 491.64] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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, allyl ester.
Sources
- Cheméo Relay (1.0)
- 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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