- InChI
- InChI=1S/C14H20O2/c1-12(2)16-14(15)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
- InChI Key
- JRLFTYAWQAZIDG-UHFFFAOYSA-N
- Formula
- C14H20O2
- SMILES
- CC(C)OC(=O)CCCCc1ccccc1
- Molecular Weight1
- 220.31
- 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.
- 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 | 0.6266 | Relay (1.0) Calculated Property | |
| ΔfG° | -133.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -421.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.351 | Crippen Calculated Property | |
| McVol | 191.800 | ml/mol | McGowan Calculated Property |
| Pc | 2032.72 | kPa | Joback Calculated Property |
| Inp | [1688.00; 1688.00] |
|
|
| Inp | 1688.00 | NIST | |
| Inp | 1688.00 | NIST | |
| Tboil | 535.09 | K | Relay (1.0) Calculated Property |
| Tc | 746.80 | K | Relay (1.0) Calculated Property |
| Tfus | 245.44 | K | Relay (1.0) Calculated Property |
| Vc | 0.722 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [261.24; 631.72] | 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 | -2.00160e+01 | |||
| Coefficient B | 1.20604e+00 | |||
| Coefficient C | -6.77600e-04 | |||
| Coefficient D | 1.23300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 261.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 327.31 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 386.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 438.42 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 484.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 524.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 558.41 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 587.51 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 611.82 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 631.72 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041597; 0.0001642] | Pa×s | [301.29; 564.26] |
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 | -1.24180e+01 | |||
| Coefficient B | 2.08964e+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. | 301.29 | |||
| Temperature range, max. | 564.26 | |||
| η | 0.0041597 | Pa×s | 301.29 | Calculated Property |
| η | 0.0022531 | Pa×s | 330.51 | Calculated Property |
| η | 0.0013482 | Pa×s | 359.73 | Calculated Property |
| η | 0.0008714 | Pa×s | 388.95 | Calculated Property |
| η | 0.0005987 | Pa×s | 418.16 | Calculated Property |
| η | 0.0004320 | Pa×s | 447.38 | Calculated Property |
| η | 0.0003244 | Pa×s | 476.60 | Calculated Property |
| η | 0.0002518 | Pa×s | 505.82 | Calculated Property |
| η | 0.0002010 | Pa×s | 535.04 | Calculated Property |
| η | 0.0001642 | Pa×s | 564.26 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Phenylvaleric acid, isopropyl ester.
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