- InChI
- InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
- InChI Key
- WFNDDSQUKATKNX-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- CCCC(=O)OCCc1ccccc1
- Molecular Weight1
- 192.25
- CAS
- 103-52-6
- Other Names
-
- 2-Phenethyl butanoate
- 2-phenylethyl butanoate
- 2-phenylethyl butyrate
- Benzylcarbinyl butyrate
- Butanoic acid, 2-phenylethyl ester
- Butyric acid, phenethyl ester
- Phenethyl butanoate
- Phenylethyl butyrate
- phenethyl butyrate
- «beta»-Phenethyl n-butanoate
- «beta»-Phenylethyl n-butyrate
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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° | -71.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -299.28 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.74 | kJ/mol | Joback Calculated Property |
| log10WS | -2.81 | Crippen Calculated Property | |
| logPoct/wat | 2.572 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2517.59 | kPa | Joback Calculated Property |
| Inp | [1405.00; 1457.00] |
|
|
| Inp | Outlier 1405.00 | NIST | |
| Inp | 1440.00 | NIST | |
| Inp | 1446.00 | NIST | |
| Inp | 1444.40 | NIST | |
| Inp | 1431.00 | NIST | |
| Inp | 1447.00 | NIST | |
| Inp | 1447.00 | NIST | |
| Inp | 1439.00 | NIST | |
| Inp | 1411.00 | NIST | |
| Inp | 1415.00 | NIST | |
| Inp | 1439.00 | NIST | |
| Inp | 1449.00 | NIST | |
| Inp | 1457.00 | NIST | |
| Inp | 1447.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1429.00 | NIST | |
| Inp | 1440.00 | NIST | |
| I | [1915.00; 1978.00] |
|
|
| I | 1930.00 | NIST | |
| I | 1975.00 | NIST | |
| I | 1978.00 | NIST | |
| I | 1968.00 | NIST | |
| I | 1959.00 | NIST | |
| I | 1958.00 | NIST | |
| I | 1958.00 | NIST | |
| I | 1915.00 | NIST | |
| I | 1930.00 | NIST | |
| Tboil | 576.93 | K | Joback Calculated Property |
| Tc | 782.93 | K | Joback Calculated Property |
| Tfus | 323.58 | K | Joback Calculated Property |
| Vc | 0.624 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [394.04; 472.86] | J/mol×K | [576.93; 782.93] |
|
| Cp,gas | 394.04 | J/mol×K | 576.93 | Joback Calculated Property |
| Cp,gas | 409.22 | J/mol×K | 611.26 | Joback Calculated Property |
| Cp,gas | 423.55 | J/mol×K | 645.60 | Joback Calculated Property |
| Cp,gas | 437.06 | J/mol×K | 679.93 | Joback Calculated Property |
| Cp,gas | 449.76 | J/mol×K | 714.26 | Joback Calculated Property |
| Cp,gas | 461.69 | J/mol×K | 748.60 | Joback Calculated Property |
| Cp,gas | 472.86 | J/mol×K | 782.93 | Joback Calculated Property |
| η | [0.0001842; 0.0022442] | Pa×s | [323.58; 576.93] |
|
| η | 0.0022442 | Pa×s | 323.58 | Joback Calculated Property |
| η | 0.0011633 | Pa×s | 365.81 | Joback Calculated Property |
| η | 0.0006908 | Pa×s | 408.03 | Joback Calculated Property |
| η | 0.0004524 | Pa×s | 450.25 | Joback Calculated Property |
| η | 0.0003185 | Pa×s | 492.48 | Joback Calculated Property |
| η | 0.0002371 | Pa×s | 534.70 | Joback Calculated Property |
| η | 0.0001842 | Pa×s | 576.93 | Joback Calculated Property |
| ΔvapH | 69.70 | kJ/mol | 298.15 | Vapor p... |
Similar Compounds
Find more compounds similar to «beta»-Phenylethyl butyrate.
Sources
- Crippen Method
- Crippen Method
- Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
- Joback Method
- McGowan Method
- NIST Webbook
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that the value is more than 2 standard deviations away from the
property mean.