- InChI
- InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
- InChI Key
- ASETYIALRXDVDF-UHFFFAOYSA-N
- Formula
- C16H24O2
- SMILES
- CCCCCCCC(=O)OCCc1ccccc1
- Molecular Weight1
- 248.36
- CAS
- 5457-70-5
- Other Names
-
- Octanoic acid, phenethyl ester
- Phenylethyl octanoate
- 2-Phenethyl octanoate
- 2-Phenylethyl octanoate
- Phenethyl octanoate
- Phenylethyl n-octanoate
- 2-Phenylethyl-n-octanoate
- Octanoic acid phenylethyl ester
- 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).
- 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 | 0.7518 | Relay (1.0) Calculated Property | |
| ΔfG° | -37.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -438.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.133 | Crippen Calculated Property | |
| McVol | 219.980 | ml/mol | McGowan Calculated Property |
| Pc | 1769.87 | kPa | Joback Calculated Property |
| Inp | [1809.00; 1864.00] |
|
|
| Inp | 1820.00 | NIST | |
| Inp | 1854.40 | NIST | |
| Inp | 1838.00 | NIST | |
| Inp | 1814.00 | NIST | |
| Inp | 1847.00 | NIST | |
| Inp | 1809.00 | NIST | |
| Inp | 1846.00 | NIST | |
| Inp | 1857.00 | NIST | |
| Inp | 1842.00 | NIST | |
| Inp | 1864.00 | NIST | |
| Inp | 1856.00 | NIST | |
| Inp | 1819.00 | NIST | |
| Inp | 1854.40 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1846.00 | NIST | |
| Inp | 1819.00 | NIST | |
| Inp | 1838.00 | NIST | |
| I | [2335.00; 2376.00] |
|
|
| I | 2335.00 | NIST | |
| I | 2376.00 | NIST | |
| I | 2373.00 | NIST | |
| I | 2337.00 | NIST | |
| I | 2373.00 | NIST | |
| I | 2376.00 | NIST | |
| I | 2335.00 | NIST | |
| Tboil | 587.81 | K | Relay (1.0) Calculated Property |
| Tc | 782.22 | K | Relay (1.0) Calculated Property |
| Tfus | 255.07 | K | Relay (1.0) Calculated Property |
| Vc | 0.828 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [599.99; 689.21] | J/mol×K | [668.45; 863.72] |
|
| Cp,gas | 599.99 | J/mol×K | 668.45 | Joback Calculated Property |
| Cp,gas | 617.16 | J/mol×K | 701.00 | Joback Calculated Property |
| Cp,gas | 633.37 | J/mol×K | 733.54 | Joback Calculated Property |
| Cp,gas | 648.65 | J/mol×K | 766.09 | Joback Calculated Property |
| Cp,gas | 663.03 | J/mol×K | 798.63 | Joback Calculated Property |
| Cp,gas | 676.54 | J/mol×K | 831.18 | Joback Calculated Property |
| Cp,gas | 689.21 | J/mol×K | 863.72 | Joback Calculated Property |
| η | [0.0001218; 0.0018111] | Pa×s | [368.66; 668.45] |
|
| η | 0.0018111 | Pa×s | 368.66 | Joback Calculated Property |
| η | 0.0008831 | Pa×s | 418.62 | Joback Calculated Property |
| η | 0.0005018 | Pa×s | 468.59 | Joback Calculated Property |
| η | 0.0003180 | Pa×s | 518.55 | Joback Calculated Property |
| η | 0.0002183 | Pa×s | 568.52 | Joback Calculated Property |
| η | 0.0001593 | Pa×s | 618.48 | Joback Calculated Property |
| η | 0.0001218 | Pa×s | 668.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Octanoic acid, 2-phenylethyl ester.
Sources
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