- InChI
- InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
- InChI Key
- YPGCWEMNNLXISK-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- CC(C(=O)O)c1ccccc1
- Molecular Weight1
- 150.17
- CAS
- 492-37-5
- Other Names
-
- 2-Phenylpropanoic acid
- 2-Phenylpropionic acid
- Hydratropic acid
- Propanoic acid, 2-phenyl
- dl-«alpha»-Phenylpropionic acid
- «alpha»-Methylbenzeneacetic acid
- «alpha»-Methylphenylacetic acid
- «alpha»-Phenylpropionic acid
- ω : Acentric Factor.
- 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).
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.6075 | Relay (1.0) Calculated Property | |
| ΔfG° | -209.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -352.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.875 | Crippen Calculated Property | |
| McVol | 121.350 | ml/mol | McGowan Calculated Property |
| Pc | 3655.35 | kPa | Joback Calculated Property |
| Inp | [1300.00; 1300.00] |
|
|
| Inp | 1300.00 | NIST | |
| Inp | 1300.00 | NIST | |
| Tboil | 534.20 | K | NIST |
| Tc | 756.21 | K | Relay (1.0) Calculated Property |
| Tfus | 268.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.425 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 424.50 ± 0.50 | K | 1.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [152.46; 376.44] | 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 | -3.62800e+01 | |||
| Coefficient B | 8.36620e-01 | |||
| Coefficient C | -5.72800e-04 | |||
| Coefficient D | 1.48900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 194.60 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 231.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 263.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 290.44 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 313.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 333.54 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 350.27 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 364.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 376.44 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0117147; 0.0002345] | Pa×s | [268.15; 564.42] |
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 | -1.18982e+01 | |||
| Coefficient B | 1.99806e+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. | 268.15 | |||
| Temperature range, max. | 564.42 | |||
| η | 0.0117147 | Pa×s | 268.15 | Calculated Property |
| η | 0.0051868 | Pa×s | 301.07 | Calculated Property |
| η | 0.0026966 | Pa×s | 333.99 | Calculated Property |
| η | 0.0015766 | Pa×s | 366.91 | Calculated Property |
| η | 0.0010069 | Pa×s | 399.83 | Calculated Property |
| η | 0.0006885 | Pa×s | 432.74 | Calculated Property |
| η | 0.0004968 | Pa×s | 465.66 | Calculated Property |
| η | 0.0003742 | Pa×s | 498.58 | Calculated Property |
| η | 0.0002920 | Pa×s | 531.50 | Calculated Property |
| η | 0.0002345 | Pa×s | 564.42 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetic acid, «alpha»-methyl-.
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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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