- InChI
- InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3
- InChI Key
- LBNFCOMOXOWXCD-UHFFFAOYSA-N
- Formula
- C14H20O2
- SMILES
- CC(C)CC(=O)OCCCc1ccccc1
- Molecular Weight1
- 220.31
- Other Names
-
- 3-Phenylpropyl 3-methylbutanoate
- 3-phenylpropyl isovalerate
- 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 | 0.6307 | Relay (1.0) Calculated Property | |
| ΔfG° | -133.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -413.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.209 | Crippen Calculated Property | |
| McVol | 191.800 | ml/mol | McGowan Calculated Property |
| Pc | 2032.72 | kPa | Joback Calculated Property |
| Inp | [1582.00; 1613.00] |
|
|
| Inp | 1613.00 | NIST | |
| Inp | 1590.00 | NIST | |
| Inp | 1613.00 | NIST | |
| Inp | 1582.00 | NIST | |
| Inp | 1594.00 | NIST | |
| Inp | 1590.00 | NIST | |
| Ip | [2100.00; 2100.00] |
|
|
| Ip | 2100.00 | NIST | |
| Ip | 2100.00 | NIST | |
| Tboil | 529.44 | K | Relay (1.0) Calculated Property |
| Tc | 757.78 | K | Relay (1.0) Calculated Property |
| Tfus | 248.08 | K | Relay (1.0) Calculated Property |
| Vc | 0.709 | 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 ISOVALERIC ACID, 3-PHENYLPROPYL ESTER.
Sources
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