Chemical Properties of 3-Phenylbutyric acid (CAS 4593-90-2)

InChI

InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)

InChI Key

ZZEWMYILWXCRHZ-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC(CC(=O)O)c1ccccc1

Molecular Weight¹

164.20

CAS

4593-90-2

Other Names

• 3-Phenylbutanoic acid
• Benzenepropanoic acid, «beta»-methyl-
• «beta»-Phenyl-n-butyric acid

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[173.67; 428.03]	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			-3.71890e+01
Coefficient B			9.31620e-01
Coefficient C			-6.27200e-04
Coefficient D			1.60800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.67	J/mol×K	273.00	Calculated Property
Cp,gas	221.02	J/mol×K	353.78	Calculated Property
Cp,gas	262.41	J/mol×K	434.56	Calculated Property
Cp,gas	298.35	J/mol×K	515.33	Calculated Property
Cp,gas	329.35	J/mol×K	596.11	Calculated Property
Cp,gas	355.91	J/mol×K	676.89	Calculated Property
Cp,gas	378.56	J/mol×K	757.67	Calculated Property
Cp,gas	397.79	J/mol×K	838.44	Calculated Property
Cp,gas	414.11	J/mol×K	919.22	Calculated Property
Cp,gas	428.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0050734; 0.0002284]	Pa×s	[311.15; 577.40]	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			-1.20079e+01
Coefficient B			2.09222e+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.			311.15
Temperature range, max.			577.40
η	0.0050734	Pa×s	311.15	Calculated Property
η	0.0028298	Pa×s	340.73	Calculated Property
η	0.0017327	Pa×s	370.32	Calculated Property
η	0.0011408	Pa×s	399.90	Calculated Property
η	0.0007956	Pa×s	429.48	Calculated Property
η	0.0005813	Pa×s	459.06	Calculated Property
η	0.0004411	Pa×s	488.65	Calculated Property
η	0.0003455	Pa×s	518.23	Calculated Property
η	0.0002778	Pa×s	547.81	Calculated Property
η	0.0002284	Pa×s	577.40	Calculated Property

Similar Compounds

Find more compounds similar to 3-Phenylbutyric acid.

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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