- InChI
- InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
- InChI Key
- BUYNWUMUDHPPDS-UHFFFAOYSA-N
- Formula
- C14H20O2
- SMILES
- CCCCCC(=O)OCCc1ccccc1
- Molecular Weight1
- 220.31
- CAS
- 6290-37-5
- Other Names
-
- 2-Phenethyl hexanoate
- 2-phenylethyl caproate
- 2-phenylethyl hexanoate
- Hexanoic acid, phenethyl ester
- NSC 6651
- Phenylethyl caproate
- Phenylethyl hexanoate
- Phenylethyl n-hexanoate
- phenethyl hexanoate
- ω : Acentric Factor.
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.6679 | Relay (1.0) Calculated Property | |
| ΔfG° | -130.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -397.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.353 | Crippen Calculated Property | |
| McVol | 191.800 | ml/mol | McGowan Calculated Property |
| Pc | 2018.13 | kPa | Joback Calculated Property |
| Inp | [1606.00; 1660.00] |
|
|
| Inp | 1650.00 | NIST | |
| Inp | 1645.60 | NIST | |
| Inp | 1639.00 | NIST | |
| Inp | 1606.00 | NIST | |
| Inp | 1649.00 | NIST | |
| Inp | 1643.00 | NIST | |
| Inp | 1616.00 | NIST | |
| Inp | 1613.00 | NIST | |
| Inp | 1619.00 | NIST | |
| Inp | 1650.00 | NIST | |
| Inp | 1650.00 | NIST | |
| Inp | 1642.00 | NIST | |
| Inp | 1660.00 | NIST | |
| Inp | 1657.00 | NIST | |
| Inp | 1650.00 | NIST | |
| Inp | 1618.00 | NIST | |
| Inp | 1618.00 | NIST | |
| Inp | 1645.60 | NIST | |
| Inp | 1639.00 | NIST | |
| Inp | 1613.00 | NIST | |
| Inp | 1650.00 | NIST | |
| I | [2134.00; 2178.00] |
|
|
| I | 2136.00 | NIST | |
| I | 2164.00 | NIST | |
| I | 2166.00 | NIST | |
| I | 2160.00 | NIST | |
| I | 2160.00 | NIST | |
| I | 2165.00 | NIST | |
| I | 2165.00 | NIST | |
| I | 2178.00 | NIST | |
| I | 2134.00 | NIST | |
| I | 2134.00 | NIST | |
| I | 2164.00 | NIST | |
| I | 2134.00 | NIST | |
| Tboil | 561.83 | K | Relay (1.0) Calculated Property |
| Tc | 761.35 | K | Relay (1.0) Calculated Property |
| Tfus | 237.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.718 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 78.80 | 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 | [261.56; 631.19] | 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 | -1.83340e+01 | |||
| Coefficient B | 1.20012e+00 | |||
| Coefficient C | -6.74400e-04 | |||
| Coefficient D | 1.23800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 261.56 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 327.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 385.99 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 437.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 483.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 523.41 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 557.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 586.77 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 611.15 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 631.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0030372; 0.0001783] | Pa×s | [316.29; 561.87] |
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 | -1.22840e+01 | |||
| Coefficient B | 2.05182e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 316.29 | |||
| Temperature range, max. | 561.87 | |||
| η | 0.0030372 | Pa×s | 316.29 | Calculated Property |
| η | 0.0018144 | Pa×s | 343.58 | Calculated Property |
| η | 0.0011692 | Pa×s | 370.86 | Calculated Property |
| η | 0.0008002 | Pa×s | 398.15 | Calculated Property |
| η | 0.0005750 | Pa×s | 425.44 | Calculated Property |
| η | 0.0004300 | Pa×s | 452.73 | Calculated Property |
| η | 0.0003323 | Pa×s | 480.01 | Calculated Property |
| η | 0.0002641 | Pa×s | 507.30 | Calculated Property |
| η | 0.0002148 | Pa×s | 534.59 | Calculated Property |
| η | 0.0001783 | Pa×s | 561.87 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 2-phenylethyl 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
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