- InChI
- InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
- InChI Key
- NMHMNPHRMNGLLB-UHFFFAOYSA-N
- Formula
- C9H10O3
- SMILES
- O=C(O)CCc1ccc(O)cc1
- Molecular Weight1
- 166.17
- CAS
- 501-97-3
- Other Names
-
- Phloretic acid
- Hydrocinnamic acid, p-hydroxy-
- «beta»-(p-Hydroxyphenyl)propionic acid
- p-Hydroxyhydrocinnamic acid
- p-Hydroxyphenylpropionic acid
- Hydro-p-coumaric acid
- 3-(p-Hydroxyphenyl)propionic acid
- 3-(4-Hydroxyphenyl)propanoic acid
- 3-(4-Hydroxyphenyl)propionic acid
- 4-Hydroxyphenylpropionic acid
- 3-(para-Hydroxyphenyl)-propionic acid
- Dihydro-p-coumaric acid
- 4-Hydroxybenzenepropanoic acid
- 3-(4'-Hydroxyphenyl)propionic acid
- 4-(2-Carboxyethyl)phenol
- NSC 40949
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -484.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.03 | kJ/mol | Joback Calculated Property |
| IE | 8.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.409 | Crippen Calculated Property | |
| McVol | 127.220 | ml/mol | McGowan Calculated Property |
| Pc | 4368.40 | kPa | Joback Calculated Property |
| Inp | 1653.60 | NIST | |
| Tboil | 573.80 | K | Relay (1.0) Calculated Property |
| Tc | 823.63 | K | Relay (1.0) Calculated Property |
| Tfus | 402.50 ± 0.50 | K | NIST |
Cheméo can also estimate Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 28.90 | kJ/mol | 402.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [169.66; 398.32] | 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 | -4.35180e+01 | |||
| Coefficient B | 9.85300e-01 | |||
| Coefficient C | -8.25960e-04 | |||
| Coefficient D | 2.82500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 169.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 214.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 251.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 283.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 310.17 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 332.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 351.73 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 368.47 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 383.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 398.32 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019307; 0.0000373] | Pa×s | [402.50; 624.18] |
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 | -1.73630e+01 | |||
| Coefficient B | 4.47302e+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. | 402.50 | |||
| Temperature range, max. | 624.18 | |||
| η | 0.0019307 | Pa×s | 402.50 | Calculated Property |
| η | 0.0010172 | Pa×s | 427.13 | Calculated Property |
| η | 0.0005747 | Pa×s | 451.76 | Calculated Property |
| η | 0.0003444 | Pa×s | 476.39 | Calculated Property |
| η | 0.0002171 | Pa×s | 501.03 | Calculated Property |
| η | 0.0001429 | Pa×s | 525.66 | Calculated Property |
| η | 0.0000976 | Pa×s | 550.29 | Calculated Property |
| η | 0.0000689 | Pa×s | 574.92 | Calculated Property |
| η | 0.0000501 | Pa×s | 599.55 | Calculated Property |
| η | 0.0000373 | Pa×s | 624.18 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenepropanoic acid, 4-hydroxy-.
Sources
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