- InChI
- InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
- InChI Key
- VBTAKMZSMFMLGT-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CC(C)C(=O)OCCCc1ccccc1
- Molecular Weight1
- 206.28
- CAS
- 103-58-2
- Other Names
-
- Hydrocinnamyl isobutyrate
- Isobutyric acid, 3-phenylpropyl ester
- 3-Phenylpropyl isobutyrate
- Phenylpropyl iso-butyrate
- 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 | 0.5912 | Relay (1.0) Calculated Property | |
| ΔfG° | -141.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -382.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.13 | 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 | [1408.00; 1490.00] |
|
|
| Inp | 1408.00 | NIST | |
| Inp | 1490.00 | NIST | |
| Inp | 1408.00 | NIST | |
| I | 1996.00 | NIST | |
| Tboil | 530.83 | K | Relay (1.0) Calculated Property |
| Tc | 740.60 | K | Relay (1.0) Calculated Property |
| Tfus | 241.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.664 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [438.14; 523.32] | J/mol×K | [581.50; 786.20] |
|
| Cp,gas | 438.14 | J/mol×K | 581.50 | Joback Calculated Property |
| Cp,gas | 454.68 | J/mol×K | 615.62 | Joback Calculated Property |
| Cp,gas | 470.24 | J/mol×K | 649.73 | Joback Calculated Property |
| Cp,gas | 484.86 | J/mol×K | 683.85 | Joback Calculated Property |
| Cp,gas | 498.57 | J/mol×K | 717.97 | Joback Calculated Property |
| Cp,gas | 511.38 | J/mol×K | 752.08 | Joback Calculated Property |
| Cp,gas | 523.32 | J/mol×K | 786.20 | Joback Calculated Property |
| η | [0.0001429; 0.0044974] | Pa×s | [290.02; 581.50] |
|
| η | 0.0044974 | Pa×s | 290.02 | Joback Calculated Property |
| η | 0.0016759 | Pa×s | 338.60 | Joback Calculated Property |
| η | 0.0008000 | Pa×s | 387.18 | Joback Calculated Property |
| η | 0.0004504 | Pa×s | 435.76 | Joback Calculated Property |
| η | 0.0002845 | Pa×s | 484.34 | Joback Calculated Property |
| η | 0.0001954 | Pa×s | 532.92 | Joback Calculated Property |
| η | 0.0001429 | Pa×s | 581.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-methyl-, 3-phenylpropyl ester.
Sources
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