- 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
- 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).
- 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° | -54.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -340.56 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.19 | kJ/mol | Joback Calculated Property |
| log10WS | -3.65 | Crippen Calculated Property | |
| logPoct/wat | 3.353 | Crippen Calculated Property | |
| McVol | 191.800 | ml/mol | McGowan Calculated Property |
| Pc | 2094.58 | 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 | 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 | |
| Tboil | 622.69 | K | Joback Calculated Property |
| Tc | 822.76 | K | Joback Calculated Property |
| Tfus | 346.12 | K | Joback Calculated Property |
| Vc | 0.736 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [494.13; 579.01] | J/mol×K | [622.69; 822.76] |
|
| Cp,gas | 494.13 | J/mol×K | 622.69 | Joback Calculated Property |
| Cp,gas | 510.47 | J/mol×K | 656.04 | Joback Calculated Property |
| Cp,gas | 525.89 | J/mol×K | 689.38 | Joback Calculated Property |
| Cp,gas | 540.43 | J/mol×K | 722.73 | Joback Calculated Property |
| Cp,gas | 554.11 | J/mol×K | 756.07 | Joback Calculated Property |
| Cp,gas | 566.96 | J/mol×K | 789.42 | Joback Calculated Property |
| Cp,gas | 579.01 | J/mol×K | 822.76 | Joback Calculated Property |
| η | [0.0001517; 0.0020543] | Pa×s | [346.12; 622.69] |
|
| η | 0.0020543 | Pa×s | 346.12 | Joback Calculated Property |
| η | 0.0010310 | Pa×s | 392.21 | Joback Calculated Property |
| η | 0.0005982 | Pa×s | 438.31 | Joback Calculated Property |
| η | 0.0003849 | Pa×s | 484.40 | Joback Calculated Property |
| η | 0.0002674 | Pa×s | 530.50 | Joback Calculated Property |
| η | 0.0001969 | Pa×s | 576.60 | Joback Calculated Property |
| η | 0.0001517 | Pa×s | 622.69 | Joback Calculated Property |
| ΔvapH | 78.80 | kJ/mol | 298.15 | Vapor p... |
Similar Compounds
Find more compounds similar to Hexanoic acid, 2-phenylethyl 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
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