- 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
- Methylparaben
- methyl p-hydroxybenzoate
- p-hydroxybenzoic acid methyl ester
- 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).
- 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).
- 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).
- 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 |
|---|---|---|---|
| PAff | 863.40 | kJ/mol | NIST |
| BasG | 832.50 | kJ/mol | NIST |
| ΔfG° | -259.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -394.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.40 | kJ/mol | Thermod... |
| ΔsubH° | 98.80 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 83.10 | kJ/mol | NIST |
| log10WS | [-1.83; -1.78] |
|
|
| log10WS | -1.78 | Aq. Sol... | |
| log10WS | -1.83 | Estimat... | |
| logPoct/wat | 1.179 | Crippen Calculated Property | |
| McVol | 113.130 | ml/mol | McGowan Calculated Property |
| Pc | 4691.31 | 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 | 566.03 | K | Joback Calculated Property |
| Tc | 798.25 | K | Joback Calculated Property |
| Tfus | [398.40; 402.77] | K |
|
| Tfus | 402.77 | K | Aq. Sol... |
| Tfus | 398.60 | K | The sta... |
| Tfus | 398.90 | K | Solubil... |
| Tfus | 399.00 | K | Experim... |
| Tfus | 398.40 ± 0.50 | K | NIST |
| Vc | 0.365 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [259.25; 311.19] | J/mol×K | [566.03; 798.25] |
|
| Cp,gas | 259.25 | J/mol×K | 566.03 | Joback Calculated Property |
| Cp,gas | 269.54 | J/mol×K | 604.73 | Joback Calculated Property |
| Cp,gas | 279.09 | J/mol×K | 643.44 | Joback Calculated Property |
| Cp,gas | 287.96 | J/mol×K | 682.14 | Joback Calculated Property |
| Cp,gas | 296.23 | J/mol×K | 720.84 | Joback Calculated Property |
| Cp,gas | 303.95 | J/mol×K | 759.54 | Joback Calculated Property |
| Cp,gas | 311.19 | J/mol×K | 798.25 | Joback Calculated Property |
| Cp,solid | 214.41 | J/mol×K | 298.15 | Evaluat... |
| η | [0.0000501; 0.0011881] | Pa×s | [390.22; 566.03] |
|
| η | 0.0011881 | Pa×s | 390.22 | Joback Calculated Property |
| η | 0.0005829 | Pa×s | 419.52 | Joback Calculated Property |
| η | 0.0003139 | Pa×s | 448.82 | Joback Calculated Property |
| η | 0.0001823 | Pa×s | 478.12 | Joback Calculated Property |
| η | 0.0001128 | Pa×s | 507.43 | Joback Calculated Property |
| η | 0.0000735 | Pa×s | 536.73 | Joback Calculated Property |
| η | 0.0000501 | Pa×s | 566.03 | 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
- 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
- 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
- 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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