- InChI
- InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
- InChI Key
- MTAHGWGAEGVCLS-UHFFFAOYSA-N
- Formula
- C14H20O2
- SMILES
- CCCCCCOC(=O)Cc1ccccc1
- Molecular Weight1
- 220.31
- CAS
- 5421-17-0
- Other Names
-
- Hexyl phenylacetate
- Phenylacetic acid hexyl ester
- n-Hexyl phenylacetate
- 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 | 0.6644 | Relay (1.0) Calculated Property | |
| ΔfG° | -130.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -401.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.99 | 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 | [1605.59; 1631.00] |
|
|
| Inp | 1631.00 | NIST | |
| Inp | 1605.59 | NIST | |
| Inp | 1627.92 | NIST | |
| Inp | 1610.00 | NIST | |
| Inp | 1630.00 | NIST | |
| Inp | 1631.00 | NIST | |
| Inp | 1607.00 | NIST | |
| Inp | 1630.00 | NIST | |
| Inp | 1605.59 | NIST | |
| Ip | [2148.00; 2148.00] |
|
|
| Ip | 2148.00 | NIST | |
| Ip | 2148.00 | NIST | |
| Tboil | 562.60 | K | Relay (1.0) Calculated Property |
| Tc | 766.14 | K | Relay (1.0) Calculated Property |
| Tfus | 249.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.716 | m3/kmol | Relay (1.0) Calculated Property |
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 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| 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 Benzeneacetic acid, hexyl ester.
Sources
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