- 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
- 248.37
- Other Names
-
- Octanoic acid, phenethyl ester
- Phenylethyl octanoate
- 2-Phenethyl octanoate
- 2-Phenylethyl 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.
- 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 | 0.7518 | Relay (1.0) Calculated Property | |
| ΔfG° | -114.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -438.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.85 | 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 | 1710.36 | kPa | Joback Calculated Property |
| Inp | [1809.00; 1864.00] |
|
|
| Inp | 1854.40 | NIST | |
| 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 | 1820.00 | NIST | |
| Inp | 1838.00 | NIST | |
| Inp | 1846.00 | NIST | |
| Inp | 1819.00 | NIST | |
| Ip | [2335.00; 2376.00] |
|
|
| Ip | 2373.00 | NIST | |
| Ip | 2335.00 | NIST | |
| Ip | 2376.00 | NIST | |
| Ip | 2373.00 | NIST | |
| Ip | 2337.00 | NIST | |
| Ip | 2335.00 | NIST | |
| Ip | 2376.00 | NIST | |
| Tboil | 587.81 | K | Relay (1.0) Calculated Property |
| Tc | 784.79 | K | Relay (1.0) Calculated Property |
| Tfus | 253.91 | K | Relay (1.0) Calculated Property |
| Vc | 0.830 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [303.98; 734.37] | 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 | -2.01520e+01 | |||
| Coefficient B | 1.39012e+00 | |||
| Coefficient C | -7.83200e-04 | |||
| Coefficient D | 1.47600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 303.98 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 380.15 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 448.15 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 508.43 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 561.47 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 607.74 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 647.69 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 681.80 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 710.54 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 734.37 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0026040; 0.0001555] | Pa×s | [338.83; 590.60] |
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 | -1.25621e+01 | |||
| Coefficient B | 2.24014e+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. | 338.83 | |||
| Temperature range, max. | 590.60 | |||
| η | 0.0026040 | Pa×s | 338.83 | Calculated Property |
| η | 0.0015728 | Pa×s | 366.80 | Calculated Property |
| η | 0.0010203 | Pa×s | 394.78 | Calculated Property |
| η | 0.0007009 | Pa×s | 422.75 | Calculated Property |
| η | 0.0005045 | Pa×s | 450.73 | Calculated Property |
| η | 0.0003773 | Pa×s | 478.70 | Calculated Property |
| η | 0.0002914 | Pa×s | 506.67 | Calculated Property |
| η | 0.0002312 | Pa×s | 534.65 | Calculated Property |
| η | 0.0001877 | Pa×s | 562.62 | Calculated Property |
| η | 0.0001555 | Pa×s | 590.60 | Calculated Property |
Similar Compounds
Find more compounds similar to PHENETHYL OCTANOATE.
Sources
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