- InChI
- InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- InChI Key
- JDQVBGQWADMTAM-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- CC(C)C(=O)OCCc1ccccc1
- Molecular Weight1
- 192.25
- CAS
- 103-48-0
- Other Names
-
- Isobutyric acid, phenethyl ester
- «beta»-Phenylethyl isobutyrate
- Benzylcarbinol isobutyrate
- Benzylcarbinyl isobutyrate
- Phenethyl isobutyrate
- 2-Phenylethyl isobutyrate
- Phenylethyl isobutyrate
- 2-Phenylethyl 2-methylpropionate
- 2-Phenylethyl isobutanoate
- Phenethyl 2-methylpropanoate
- Phenylethyl 2-methylpropanoate
- Phenethyl 2-methylpropionate
- 2-Phenylethyl 2-methylpropanoate
- 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.
- 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 |
|---|---|---|---|
| ω | 0.5468 | Relay (1.0) Calculated Property | |
| ΔfG° | -150.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -349.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.428 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2436.25 | kPa | Joback Calculated Property |
| Inp | [1368.00; 1403.00] |
|
|
| Inp | 1375.00 | NIST | |
| Inp | 1375.30 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1375.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1371.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1403.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1375.00 | NIST | |
| Inp | 1396.00 | NIST | |
| I | [1850.00; 1935.00] |
|
|
| I | 1900.00 | NIST | |
| I | 1883.00 | NIST | |
| I | 1935.00 | NIST | |
| I | 1875.00 | NIST | |
| I | 1896.00 | NIST | |
| I | 1877.00 | NIST | |
| I | 1916.00 | NIST | |
| I | 1850.00 | NIST | |
| I | 1855.00 | NIST | |
| I | 1896.00 | NIST | |
| I | 1855.00 | NIST | |
| Tboil | 514.98 | K | Relay (1.0) Calculated Property |
| Tc | 728.31 | K | Relay (1.0) Calculated Property |
| Tfus | 232.00 | K | Relay (1.0) Calculated Property |
| Vc | 0.609 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [389.23; 471.23] | J/mol×K | [558.62; 766.52] |
|
| Cp,gas | 389.23 | J/mol×K | 558.62 | Joback Calculated Property |
| Cp,gas | 405.16 | J/mol×K | 593.27 | Joback Calculated Property |
| Cp,gas | 420.16 | J/mol×K | 627.92 | Joback Calculated Property |
| Cp,gas | 434.24 | J/mol×K | 662.57 | Joback Calculated Property |
| Cp,gas | 447.43 | J/mol×K | 697.22 | Joback Calculated Property |
| Cp,gas | 459.75 | J/mol×K | 731.87 | Joback Calculated Property |
| Cp,gas | 471.23 | J/mol×K | 766.52 | Joback Calculated Property |
| η | [0.0001581; 0.0048185] | Pa×s | [278.75; 558.62] |
|
| η | 0.0048185 | Pa×s | 278.75 | Joback Calculated Property |
| η | 0.0018125 | Pa×s | 325.39 | Joback Calculated Property |
| η | 0.0008712 | Pa×s | 372.04 | Joback Calculated Property |
| η | 0.0004930 | Pa×s | 418.68 | Joback Calculated Property |
| η | 0.0003127 | Pa×s | 465.33 | Joback Calculated Property |
| η | 0.0002155 | Pa×s | 511.97 | Joback Calculated Property |
| η | 0.0001581 | Pa×s | 558.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-methyl-, 2-phenylethyl ester.
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