- InChI
- InChI=1S/C18H20O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2
- InChI Key
- KLDUFQGXXVNTDL-UHFFFAOYSA-N
- Formula
- C18H20O2
- SMILES
- O=C(CCc1ccccc1)OCCCc1ccccc1
- Molecular Weight1
- 268.35
- CAS
- 60045-27-4
- Other Names
-
- 3-Phenylpropionic acid, 3-phenylpropyl ester
- 3-Phenylpropyl 3-phenylpropanoate
- 3-phenylpropyl 3-phenylpropionate
- 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 | 0.7071 | Relay (1.0) Calculated Property | |
| ΔfG° | 15.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -243.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.795 | Crippen Calculated Property | |
| McVol | 224.400 | ml/mol | McGowan Calculated Property |
| Pc | 1925.36 | kPa | Joback Calculated Property |
| Inp | [2090.00; 2175.20] |
|
|
| Inp | 2175.20 | NIST | |
| Inp | 2090.00 | NIST | |
| Inp | 2115.00 | NIST | |
| Inp | 2175.20 | NIST | |
| Inp | 2090.00 | NIST | |
| Ip | [2925.00; 2925.00] |
|
|
| Ip | 2925.00 | NIST | |
| Ip | 2925.00 | NIST | |
| Tboil | 633.55 | K | Relay (1.0) Calculated Property |
| Tc | 866.25 | K | Relay (1.0) Calculated Property |
| Tfus | 283.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.833 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [289.15; 719.02] | 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 | -5.58750e+01 | |||
| Coefficient B | 1.50120e+00 | |||
| Coefficient C | -9.23200e-04 | |||
| Coefficient D | 1.96900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 289.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 368.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 438.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 499.52 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 552.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 598.35 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 637.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 669.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 696.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 719.02 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016316; 0.0001175] | Pa×s | [387.79; 662.26] |
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 | -1.27667e+01 | |||
| Coefficient B | 2.46188e+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. | 387.79 | |||
| Temperature range, max. | 662.26 | |||
| η | 0.0016316 | Pa×s | 387.79 | Calculated Property |
| η | 0.0010271 | Pa×s | 418.29 | Calculated Property |
| η | 0.0006885 | Pa×s | 448.78 | Calculated Property |
| η | 0.0004856 | Pa×s | 479.28 | Calculated Property |
| η | 0.0003572 | Pa×s | 509.77 | Calculated Property |
| η | 0.0002719 | Pa×s | 540.27 | Calculated Property |
| η | 0.0002132 | Pa×s | 570.77 | Calculated Property |
| η | 0.0001713 | Pa×s | 601.26 | Calculated Property |
| η | 0.0001406 | Pa×s | 631.76 | Calculated Property |
| η | 0.0001175 | Pa×s | 662.26 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenepropanoic acid, 3-phenylpropyl ester.
Sources
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