- InChI
- InChI=1S/C15H22O2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
- InChI Key
- MWQWCHLIPMDVLS-UHFFFAOYSA-N
- Formula
- C15H22O2
- SMILES
- CCCCCCCC(=O)OCc1ccccc1
- Molecular Weight1
- 234.33
- CAS
- 10276-85-4
- Other Names
-
- Octanoic acid, benzyl ester
- Benzyl n-octanoate
- Benzyl octanoate
- Benzyl n-octanate
- Benzyl caprylate
- 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 | 0.7119 | Relay (1.0) Calculated Property | |
| ΔfG° | -122.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -402.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.090 | Crippen Calculated Property | |
| McVol | 205.890 | ml/mol | McGowan Calculated Property |
| Pc | 1854.71 | kPa | Joback Calculated Property |
| Inp | [1707.00; 1726.00] |
|
|
| Inp | 1726.00 | NIST | |
| Inp | 1707.00 | NIST | |
| Inp | 1720.00 | NIST | |
| Ip | 2260.00 | NIST | |
| Tboil | 563.42 | K | Relay (1.0) Calculated Property |
| Tc | 771.31 | K | Relay (1.0) Calculated Property |
| Tfus | 253.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.775 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [282.77; 682.78] | 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 | -1.92430e+01 | |||
| Coefficient B | 1.29512e+00 | |||
| Coefficient C | -7.28800e-04 | |||
| Coefficient D | 1.35700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 282.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 353.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 417.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 473.20 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 522.56 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 565.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 602.67 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 634.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 660.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 682.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0028234; 0.0001672] | Pa×s | [327.56; 576.13] |
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 | -1.24212e+01 | |||
| Coefficient B | 2.14598e+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. | 327.56 | |||
| Temperature range, max. | 576.13 | |||
| η | 0.0028234 | Pa×s | 327.56 | Calculated Property |
| η | 0.0016964 | Pa×s | 355.18 | Calculated Property |
| η | 0.0010970 | Pa×s | 382.80 | Calculated Property |
| η | 0.0007522 | Pa×s | 410.42 | Calculated Property |
| η | 0.0005410 | Pa×s | 438.04 | Calculated Property |
| η | 0.0004046 | Pa×s | 465.65 | Calculated Property |
| η | 0.0003126 | Pa×s | 493.27 | Calculated Property |
| η | 0.0002482 | Pa×s | 520.89 | Calculated Property |
| η | 0.0002017 | Pa×s | 548.51 | Calculated Property |
| η | 0.0001672 | Pa×s | 576.13 | Calculated Property |
Similar Compounds
Find more compounds similar to Octanoic acid, phenylmethyl ester.
Sources
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