- 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
- CAS
- 5452-07-3
- Other Names
-
- Isovaleric acid, 3-phenylpropyl ester
- 3-Phenylpropyl 3-methylbutanoate
- 3-phenylpropyl isovalerate
- 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).
- 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.
- I : 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 |
|---|---|---|---|
| ΔfG° | -56.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -345.84 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.80 | kJ/mol | Joback Calculated Property |
| log10WS | -3.41 | Crippen Calculated Property | |
| logPoct/wat | 3.208 | Crippen Calculated Property | |
| McVol | 191.800 | ml/mol | McGowan Calculated Property |
| Pc | 2110.00 | kPa | Joback Calculated Property |
| Inp | [1590.00; 1613.00] |
|
|
| Inp | 1590.00 | NIST | |
| Inp | 1613.00 | NIST | |
| I | 2100.00 | NIST | |
| Tboil | 622.25 | K | Joback Calculated Property |
| Tc | 826.14 | K | Joback Calculated Property |
| Tfus | 331.12 | K | Joback Calculated Property |
| Vc | 0.730 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [494.55; 580.93] | J/mol×K | [622.25; 826.14] |
|
| Cp,gas | 494.55 | J/mol×K | 622.25 | Joback Calculated Property |
| Cp,gas | 511.24 | J/mol×K | 656.23 | Joback Calculated Property |
| Cp,gas | 526.98 | J/mol×K | 690.21 | Joback Calculated Property |
| Cp,gas | 541.79 | J/mol×K | 724.20 | Joback Calculated Property |
| Cp,gas | 555.70 | J/mol×K | 758.18 | Joback Calculated Property |
| Cp,gas | 568.74 | J/mol×K | 792.16 | Joback Calculated Property |
| Cp,gas | 580.93 | J/mol×K | 826.14 | Joback Calculated Property |
| η | [0.0001414; 0.0026271] | Pa×s | [331.12; 622.25] |
|
| η | 0.0026271 | Pa×s | 331.12 | Joback Calculated Property |
| η | 0.0011824 | Pa×s | 379.64 | Joback Calculated Property |
| η | 0.0006378 | Pa×s | 428.16 | Joback Calculated Property |
| η | 0.0003900 | Pa×s | 476.69 | Joback Calculated Property |
| η | 0.0002612 | Pa×s | 525.21 | Joback Calculated Property |
| η | 0.0001872 | Pa×s | 573.73 | Joback Calculated Property |
| η | 0.0001414 | Pa×s | 622.25 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl-, 3-phenylpropyl ester.
Sources
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