- InChI
- InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
- InChI Key
- QELSKZZBTMNZEB-UHFFFAOYSA-N
- Formula
- C10H12O3
- SMILES
- CCCOC(=O)c1ccc(O)cc1
- Molecular Weight1
- 180.20
- CAS
- 94-13-3
- Other Names
-
- N-propyl-p-hydroxy-benzoate
- benzoic acid, 4-hydroxy-, propyl ester
- propyl p-hydroxybenzoate
- propylparaben
- ω : Acentric Factor.
- Cp,gas : Ideal gas 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).
- 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.
- 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 | 0.6923 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -501.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.85 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 123.70 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 77.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.59 | Aq. Solubility Prediction | |
| logPoct/wat | 1.959 | Crippen Calculated Property | |
| McVol | 141.310 | ml/mol | McGowan Calculated Property |
| Pc | 3488.88 | kPa | Joback Calculated Property |
| Inp | [1567.00; 1620.00] |
|
|
| Inp | 1567.00 | NIST | |
| Inp | 1567.00 | NIST | |
| Inp | 1567.00 | NIST | |
| Inp | 1620.00 | NIST | |
| Tboil | 564.23 | K | Relay (1.0) Calculated Property |
| Tc | 755.26 | K | Relay (1.0) Calculated Property |
| Tfus | [369.20; 369.90] | K |
|
| Tfus | 369.55 | K | Ternary phase diagrams of ethyl paraben and propyl paraben in ethanol aqueous solvents |
| Tfus | 369.40 | K | Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K |
| Tfus | 369.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 369.90 | K | Aq. Solubility Prediction |
| Tfus | 369.20 ± 0.50 | K | NIST |
| Vc | 0.504 | 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 |
|---|---|---|---|---|
| ΔfusH | [27.20; 27.99] | kJ/mol | [369.20; 369.30] |
|
| ΔfusH | 27.99 | kJ/mol | 369.20 | NIST |
| ΔfusH | 27.20 | kJ/mol | 369.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [193.59; 447.24] | 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 | -2.36180e+01 | |||
| Coefficient B | 9.74720e-01 | |||
| Coefficient C | -7.13160e-04 | |||
| Coefficient D | 2.09300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 193.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 241.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 282.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 317.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 348.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 374.32 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 396.53 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 415.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 432.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 447.24 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023437; 0.0000432] | Pa×s | [369.54; 570.66] |
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 | -1.73889e+01 | |||
| Coefficient B | 4.18796e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 369.54 | |||
| Temperature range, max. | 570.66 | |||
| η | 0.0023437 | Pa×s | 369.54 | Calculated Property |
| η | 0.0012282 | Pa×s | 391.89 | Calculated Property |
| η | 0.0006901 | Pa×s | 414.23 | Calculated Property |
| η | 0.0004113 | Pa×s | 436.58 | Calculated Property |
| η | 0.0002578 | Pa×s | 458.92 | Calculated Property |
| η | 0.0001688 | Pa×s | 481.27 | Calculated Property |
| η | 0.0001147 | Pa×s | 503.62 | Calculated Property |
| η | 0.0000806 | Pa×s | 525.96 | Calculated Property |
| η | 0.0000582 | Pa×s | 548.31 | Calculated Property |
| η | 0.0000432 | Pa×s | 570.66 | Calculated Property |
Similar Compounds
Find more compounds similar to propyl 4-hydroxybenzoate.
Mixtures
- Ethanol + propyl 4-hydroxybenzoate + Water
- propyl 4-hydroxybenzoate + Water
- Ethanol + propyl 4-hydroxybenzoate
- propyl 4-hydroxybenzoate + Methyl Alcohol + Water
- propyl 4-hydroxybenzoate + Methyl Alcohol
- Carbon dioxide + propyl 4-hydroxybenzoate
- Carbon dioxide + propyl 4-hydroxybenzoate + Cyclohexane
- Carbon dioxide + Acetone + propyl 4-hydroxybenzoate
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Ternary phase diagrams of ethyl paraben and propyl paraben in ethanol aqueous solvents
- Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K
- Analysis of solute-pyridine intermolecular interactions based on experimental enthalpies of solution and enthalpies of solvation of solutes dissolved in pyridine
- Solubility of Propyl p-hydroxybenzoate in Supercritical Carbon Dioxide with and without Cosolvent
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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