- InChI
- InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3
- InChI Key
- YNZYUHPFNYBBFF-UHFFFAOYSA-N
- Formula
- C14H20O2
- SMILES
- COC(=O)C(C)c1ccc(CC(C)C)cc1
- Molecular Weight1
- 220.31
- CAS
- 61566-34-5
- Other Names
-
- Benzeneacetic acid, «alpha»-methyl-4-(2-methylpropyl)-, methyl ester
- Methyl ester of Ibuprofen
- Ibuprofen methyl deriv
- Ibuprofen methyl derivative
- Methyl 2-(4-isobutylphenyl)propanoate
- Motrin methyl ester
- Racemic ibuprofen methyl ester
- Methyl 2-(4'-isobutylphenyl)propanoate
- 2-(4-Isobutylphenyl)propionic acid methyl ester
- methyl 2-(4-isopropylphenyl)propionate
- Ibuprofen Me
- 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).
- 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.
- 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° | -69.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -362.59 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.08 | kJ/mol | Joback Calculated Property |
| log10WS | -3.34 | Crippen Calculated Property | |
| logPoct/wat | 3.162 | Crippen Calculated Property | |
| McVol | 191.800 | ml/mol | McGowan Calculated Property |
| Pc | 2096.50 | kPa | Joback Calculated Property |
| Inp | [1515.00; 1515.00] |
|
|
| Inp | 1515.00 | NIST | |
| Inp | 1515.00 | NIST | |
| Tboil | 626.79 | K | Joback Calculated Property |
| Tc | 835.57 | K | Joback Calculated Property |
| Tfus | 328.64 | K | Joback Calculated Property |
| Vc | 0.724 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [494.71; 581.79] | J/mol×K | [626.79; 835.57] |
|
| Cp,gas | 494.71 | J/mol×K | 626.79 | Joback Calculated Property |
| Cp,gas | 511.55 | J/mol×K | 661.59 | Joback Calculated Property |
| Cp,gas | 527.43 | J/mol×K | 696.38 | Joback Calculated Property |
| Cp,gas | 542.37 | J/mol×K | 731.18 | Joback Calculated Property |
| Cp,gas | 556.40 | J/mol×K | 765.97 | Joback Calculated Property |
| Cp,gas | 569.53 | J/mol×K | 800.77 | Joback Calculated Property |
| Cp,gas | 581.79 | J/mol×K | 835.57 | Joback Calculated Property |
| η | [0.0001298; 0.0025399] | Pa×s | [328.64; 626.79] |
|
| η | 0.0025399 | Pa×s | 328.64 | Joback Calculated Property |
| η | 0.0011173 | Pa×s | 378.33 | Joback Calculated Property |
| η | 0.0005947 | Pa×s | 428.02 | Joback Calculated Property |
| η | 0.0003610 | Pa×s | 477.72 | Joback Calculated Property |
| η | 0.0002407 | Pa×s | 527.41 | Joback Calculated Property |
| η | 0.0001721 | Pa×s | 577.10 | Joback Calculated Property |
| η | 0.0001298 | Pa×s | 626.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ibuprofen methyl ester.
Sources
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