- InChI
- InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
- InChI Key
- LXCFILQKKLGQFO-UHFFFAOYSA-N
- Formula
- C8H8O3
- SMILES
- COC(=O)c1ccc(O)cc1
- Molecular Weight1
- 152.15
- CAS
- 99-76-3
- Other Names
-
- Benzoic acid, 4-hydroxy-, methyl ester
- methyl p-hydroxybenzoate
- methylparaben
- p-hydroxybenzoic acid methyl ester
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.6132 | Relay (1.0) Calculated Property | |
| PAff | 863.40 | kJ/mol | NIST |
| BasG | 832.50 | kJ/mol | NIST |
| ΔfH°gas | -452.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.40 | kJ/mol | Thermodynamic properties of the methyl esters of p-hydroxy and p-methoxy benzoic acids |
| ΔsubH° | 98.80 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 83.10 | kJ/mol | NIST |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.83; -1.78] |
|
|
| log10WS | -1.78 | Aq. Solubility Prediction | |
| log10WS | -1.83 | Estimated Solubility | |
| logPoct/wat | 1.179 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Pc | 4438.52 | kPa | Joback Calculated Property |
| Inp | [1410.00; 1475.00] |
|
|
| Inp | 1410.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | 1459.00 | NIST | |
| Inp | 1465.00 | NIST | |
| Inp | 1435.00 | NIST | |
| Inp | 1452.00 | NIST | |
| Inp | 1470.40 | NIST | |
| Inp | 1460.00 | NIST | |
| Inp | 1475.00 | NIST | |
| Inp | 1420.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | 1435.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | 1452.00 | NIST | |
| Inp | 1459.00 | NIST | |
| I | [2911.00; 2932.00] |
|
|
| I | 2932.00 | NIST | |
| I | 2930.00 | NIST | |
| I | 2932.00 | NIST | |
| I | 2911.00 | NIST | |
| I | 2925.00 | NIST | |
| I | 2911.00 | NIST | |
| Tboil | 540.67 | K | Relay (1.0) Calculated Property |
| Tc | 746.73 | K | Relay (1.0) Calculated Property |
| Tfus | [398.40; 402.77] | K |
|
| Tfus | 398.60 | K | The standard molar enthalpy of the base catalysed hydrolysis of methyl paraben revisited |
| Tfus | 398.90 | K | Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K |
| Tfus | 399.00 | K | Experimental and theoretical study of methyl n-hydroxybenzoates |
| Tfus | 402.77 | K | Aq. Solubility Prediction |
| Tfus | 398.40 ± 0.50 | K | NIST |
| Vc | 0.393 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [257.31; 310.24] | J/mol×K | [548.16; 777.92] |
|
| Cp,gas | 257.31 | J/mol×K | 548.16 | Joback Calculated Property |
| Cp,gas | 267.96 | J/mol×K | 586.45 | Joback Calculated Property |
| Cp,gas | 277.80 | J/mol×K | 624.75 | Joback Calculated Property |
| Cp,gas | 286.88 | J/mol×K | 663.04 | Joback Calculated Property |
| Cp,gas | 295.28 | J/mol×K | 701.33 | Joback Calculated Property |
| Cp,gas | 303.04 | J/mol×K | 739.63 | Joback Calculated Property |
| Cp,gas | 310.24 | J/mol×K | 777.92 | Joback Calculated Property |
| Cp,solid | 214.41 | J/mol×K | 298.15 | Evaluation of sublimation enthalpy by thermogravimetry: Analysis of the diffusion effects in the case of methyl and phenyl substituted hydantoins |
| η | [0.0000520; 0.0023296] | Pa×s | [360.39; 548.16] |
|
| η | 0.0023296 | Pa×s | 360.39 | Joback Calculated Property |
| η | 0.0009598 | Pa×s | 391.69 | Joback Calculated Property |
| η | 0.0004509 | Pa×s | 422.98 | Joback Calculated Property |
| η | 0.0002351 | Pa×s | 454.27 | Joback Calculated Property |
| η | 0.0001333 | Pa×s | 485.57 | Joback Calculated Property |
| η | 0.0000809 | Pa×s | 516.87 | Joback Calculated Property |
| η | 0.0000520 | Pa×s | 548.16 | Joback Calculated Property |
| ΔfusH | [24.31; 25.30] | kJ/mol | [398.50; 399.20] |
|
| ΔfusH | 24.31 | kJ/mol | 398.50 | NIST |
| ΔfusH | 24.31 | kJ/mol | 398.50 | NIST |
| ΔfusH | 25.30 | kJ/mol | 399.20 | NIST |
| ΔvapH | 81.50 | kJ/mol | 481.50 | NIST |
Similar Compounds
Find more compounds similar to methyl 4-hydroxybenzoate.
Mixtures
- methyl 4-hydroxybenzoate + Methyl Alcohol + Water
- methyl 4-hydroxybenzoate + Water
- methyl 4-hydroxybenzoate + Methyl Alcohol
- Carbon dioxide + methyl 4-hydroxybenzoate
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Thermodynamic properties of the methyl esters of p-hydroxy and p-methoxy benzoic acids
- The standard molar enthalpy of the base catalysed hydrolysis of methyl paraben revisited
- Relationships between fusion, solution, vaporization and sublimation enthalpies of substituted phenols
- Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K
- Experimental and theoretical study of methyl n-hydroxybenzoates
- Evaluation of sublimation enthalpy by thermogravimetry: Analysis of the diffusion effects in the case of methyl and phenyl substituted hydantoins
- Analysis of solute-pyridine intermolecular interactions based on experimental enthalpies of solution and enthalpies of solvation of solutes dissolved in pyridine
- Solubility of the Drugs Bisacodyl, Methimazole, Methylparaben, and Iodoquinol in Supercritical Carbon Dioxide
- Solubility of Parabens in Subcritical Water
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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