- InChI
- InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
- InChI Key
- JIMGVOCOYZFDKB-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CC(C)CC(=O)OCCc1ccccc1
- Molecular Weight1
- 206.28
- CAS
- 140-26-1
- Other Names
-
- Isovaleric acid, phenethyl ester
- «beta»-Phenylethyl isovalerate
- Phenethyl isovalerate
- 2-Phenylethyl 3-methylbutanoate
- Phenylethyl isovalerate
- 2-Phenylethyl 3-methylbutirate
- 2-Phenylethyl isopentanoate
- 2-phenylethyl isovalerate
- Phenyl ethyl 3-methyl-butanoate
- phenylethyl 3-methylbutyrate
- 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° | -65.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -325.20 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.58 | kJ/mol | Joback Calculated Property |
| log10WS | -2.99 | Crippen Calculated Property | |
| logPoct/wat | 2.818 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2309.17 | kPa | Joback Calculated Property |
| Inp | [1448.00; 1508.00] |
|
|
| Inp | 1491.00 | NIST | |
| Inp | 1490.00 | NIST | |
| Inp | 1463.00 | NIST | |
| Inp | 1488.00 | NIST | |
| Inp | Outlier 1448.00 | NIST | |
| Inp | 1463.00 | NIST | |
| Inp | 1489.00 | NIST | |
| Inp | 1489.00 | NIST | |
| Inp | 1491.00 | NIST | |
| Inp | 1490.00 | NIST | |
| Inp | 1466.00 | NIST | |
| Inp | 1469.00 | NIST | |
| Inp | 1490.00 | NIST | |
| Inp | 1468.00 | NIST | |
| Inp | 1490.00 | NIST | |
| Inp | 1494.70 | NIST | |
| Inp | 1499.00 | NIST | |
| Inp | 1459.00 | NIST | |
| Inp | 1457.00 | NIST | |
| Inp | 1457.00 | NIST | |
| Inp | 1465.00 | NIST | |
| Inp | 1468.00 | NIST | |
| Inp | 1490.00 | NIST | |
| Inp | 1494.00 | NIST | |
| Inp | 1487.00 | NIST | |
| Inp | 1489.00 | NIST | |
| Inp | 1488.00 | NIST | |
| Inp | 1474.00 | NIST | |
| Inp | 1508.00 | NIST | |
| Inp | 1495.00 | NIST | |
| Inp | 1482.00 | NIST | |
| Inp | 1463.00 | NIST | |
| Inp | 1489.00 | NIST | |
| Inp | 1490.00 | NIST | |
| I | [1927.00; 1992.00] |
|
|
| I | 1955.00 | NIST | |
| I | 1961.00 | NIST | |
| I | 1954.00 | NIST | |
| I | 1964.00 | NIST | |
| I | 1980.00 | NIST | |
| I | 1983.00 | NIST | |
| I | 1980.00 | NIST | |
| I | 1986.00 | NIST | |
| I | 1955.00 | NIST | |
| I | Outlier 1927.00 | NIST | |
| I | 1955.00 | NIST | |
| I | 1992.00 | NIST | |
| I | 1955.00 | NIST | |
| Tboil | 599.37 | K | Joback Calculated Property |
| Tc | 806.35 | K | Joback Calculated Property |
| Tfus | 319.85 | K | Joback Calculated Property |
| Vc | 0.673 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [443.71; 527.37] | J/mol×K | [599.37; 806.35] |
|
| Cp,gas | 443.71 | J/mol×K | 599.37 | Joback Calculated Property |
| Cp,gas | 459.89 | J/mol×K | 633.87 | Joback Calculated Property |
| Cp,gas | 475.13 | J/mol×K | 668.36 | Joback Calculated Property |
| Cp,gas | 489.48 | J/mol×K | 702.86 | Joback Calculated Property |
| Cp,gas | 502.95 | J/mol×K | 737.36 | Joback Calculated Property |
| Cp,gas | 515.57 | J/mol×K | 771.85 | Joback Calculated Property |
| Cp,gas | 527.37 | J/mol×K | 806.35 | Joback Calculated Property |
| η | [0.0001567; 0.0027865] | Pa×s | [319.85; 599.37] |
|
| η | 0.0027865 | Pa×s | 319.85 | Joback Calculated Property |
| η | 0.0012714 | Pa×s | 366.44 | Joback Calculated Property |
| η | 0.0006925 | Pa×s | 413.02 | Joback Calculated Property |
| η | 0.0004266 | Pa×s | 459.61 | Joback Calculated Property |
| η | 0.0002873 | Pa×s | 506.20 | Joback Calculated Property |
| η | 0.0002068 | Pa×s | 552.78 | Joback Calculated Property |
| η | 0.0001567 | Pa×s | 599.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl-, 2-phenylethyl ester.
Sources
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