- InChI
- InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
- InChI Key
- KVKKTLBBYFABAZ-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CCC(C)C(=O)OCCc1ccccc1
- Molecular Weight1
- 206.28
- CAS
- 24817-51-4
- Other Names
-
- 2-Phenylethyl 2-methylbutanoate
- 2-Phenylethyl 2-methylbutyrate
- Butyric acid, 2-methyl-, phenethyl ester
- FEMA 3632
- Phenethyl 2-methylbutanoate
- Phenethyl 2-methylbutyrate
- Phenylethyl 2-methylbutanoate
- Phenylethyl 2-methylbutyrate
- «beta»-Phenethyl «alpha»-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 | 0.5741 | Relay (1.0) Calculated Property | |
| ΔfG° | -141.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -385.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.818 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2220.80 | kPa | Joback Calculated Property |
| Inp | [1460.00; 1491.30] |
|
|
| Inp | 1484.00 | NIST | |
| Inp | 1460.00 | NIST | |
| Inp | 1488.00 | NIST | |
| Inp | 1491.00 | NIST | |
| Inp | 1466.00 | NIST | |
| Inp | 1491.30 | NIST | |
| Inp | 1487.00 | NIST | |
| Inp | 1472.00 | NIST | |
| Inp | 1466.00 | NIST | |
| I | [1945.00; 1988.00] |
|
|
| I | 1950.00 | NIST | |
| I | 1964.00 | NIST | |
| I | 1988.00 | NIST | |
| I | 1968.00 | NIST | |
| I | 1988.00 | NIST | |
| I | 1988.00 | NIST | |
| I | 1988.00 | NIST | |
| I | 1945.00 | NIST | |
| I | 1988.00 | NIST | |
| I | 1950.00 | NIST | |
| I | 1964.00 | NIST | |
| Tboil | 525.89 | K | Relay (1.0) Calculated Property |
| Tc | 746.67 | K | Relay (1.0) Calculated Property |
| Tfus | 237.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.649 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [240.03; 580.13] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.91070e+01 | |||
| Coefficient B | 1.11104e+00 | |||
| Coefficient C | -6.23200e-04 | |||
| Coefficient D | 1.11400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 240.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 300.89 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 355.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 403.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 445.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 481.96 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 513.39 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 540.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 562.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 580.13 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0044974; 0.0001736] | Pa×s | [290.02; 550.34] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.22847e+01 | |||
| Coefficient B | 1.99548e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 290.02 | |||
| Temperature range, max. | 550.34 | |||
| η | 0.0044974 | Pa×s | 290.02 | Calculated Property |
| η | 0.0024098 | Pa×s | 318.94 | Calculated Property |
| η | 0.0014323 | Pa×s | 347.87 | Calculated Property |
| η | 0.0009222 | Pa×s | 376.79 | Calculated Property |
| η | 0.0006322 | Pa×s | 405.72 | Calculated Property |
| η | 0.0004557 | Pa×s | 434.64 | Calculated Property |
| η | 0.0003422 | Pa×s | 463.57 | Calculated Property |
| η | 0.0002658 | Pa×s | 492.49 | Calculated Property |
| η | 0.0002123 | Pa×s | 521.42 | Calculated Property |
| η | 0.0001736 | Pa×s | 550.34 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-methyl-, 2-phenylethyl ester.
Sources
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