- InChI
- InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
- InChI Key
- PTKDIBUNVYIPOD-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- CCC(C)C(=O)OCc1ccccc1
- Molecular Weight1
- 192.25
- CAS
- 56423-40-6
- Other Names
-
- Benzyl 2-methylbutyrate
- Benzyl 2-methylbutanoate
- 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 | 0.5285 | Relay (1.0) Calculated Property | |
| ΔfG° | -73.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -347.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.776 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2537.93 | kPa | Joback Calculated Property |
| Inp | [1357.00; 1392.00] |
|
|
| Inp | 1392.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1392.00 | NIST | |
| I | [1880.00; 1880.00] |
|
|
| I | 1880.00 | NIST | |
| I | 1880.00 | NIST | |
| I | 1880.00 | NIST | |
| Tboil | 497.47 | K | Relay (1.0) Calculated Property |
| Tc | 726.86 | K | Relay (1.0) Calculated Property |
| Tfus | 242.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.591 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [394.41; 474.82] | J/mol×K | [576.49; 786.80] |
|
| Cp,gas | 394.41 | J/mol×K | 576.49 | Joback Calculated Property |
| Cp,gas | 409.96 | J/mol×K | 611.54 | Joback Calculated Property |
| Cp,gas | 424.63 | J/mol×K | 646.59 | Joback Calculated Property |
| Cp,gas | 438.42 | J/mol×K | 681.64 | Joback Calculated Property |
| Cp,gas | 451.37 | J/mol×K | 716.69 | Joback Calculated Property |
| Cp,gas | 463.49 | J/mol×K | 751.74 | Joback Calculated Property |
| Cp,gas | 474.82 | J/mol×K | 786.80 | Joback Calculated Property |
| η | [0.0001725; 0.0029260] | Pa×s | [308.58; 576.49] |
|
| η | 0.0029260 | Pa×s | 308.58 | Joback Calculated Property |
| η | 0.0013546 | Pa×s | 353.23 | Joback Calculated Property |
| η | 0.0007455 | Pa×s | 397.88 | Joback Calculated Property |
| η | 0.0004628 | Pa×s | 442.54 | Joback Calculated Property |
| η | 0.0003136 | Pa×s | 487.19 | Joback Calculated Property |
| η | 0.0002268 | Pa×s | 531.84 | Joback Calculated Property |
| η | 0.0001725 | Pa×s | 576.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-methyl-, phenylmethyl ester.
Sources
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