Chemical Properties of 5-Phenylvaleric acid, 4-benzyloxyphenyl ester

InChI

InChI=1S/C24H24O3/c25-24(14-8-7-11-20-9-3-1-4-10-20)27-23-17-15-22(16-18-23)26-19-21-12-5-2-6-13-21/h1-6,9-10,12-13,15-18H,7-8,11,14,19H2

InChI Key

FLPKMKUBKOGWHP-UHFFFAOYSA-N

Formula

C24H24O3

SMILES

O=C(CCCCc1ccccc1)Oc1ccc(OCc2ccccc2)cc1

Molecular Weight¹

360.45

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	45.21	kJ/mol	Joback Calculated Property
IE	8.00	eV	Relay (1.0) Calculated Property
log10WS	-6.07		Relay (1.0) Calculated Property
logPoct/wat	5.584		Crippen Calculated Property
McVol	291.050	ml/mol	McGowan Calculated Property
Pc	1530.66	kPa	Joback Calculated Property
Inp	[2963.00; 2963.00]
Inp	2963.00		NIST
Inp	2963.00		NIST
Tboil	713.19	K	Relay (1.0) Calculated Property
Tfus	339.49	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[377.13; 925.51]	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			-5.54350e+01
Coefficient B			1.86960e+00
Coefficient C			-1.10276e-03
Coefficient D			2.14100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	377.13	J/mol×K	273.00	Calculated Property
Cp,gas	477.45	J/mol×K	353.78	Calculated Property
Cp,gas	566.34	J/mol×K	434.56	Calculated Property
Cp,gas	644.47	J/mol×K	515.33	Calculated Property
Cp,gas	712.54	J/mol×K	596.11	Calculated Property
Cp,gas	771.22	J/mol×K	676.89	Calculated Property
Cp,gas	821.17	J/mol×K	757.67	Calculated Property
Cp,gas	863.09	J/mol×K	838.44	Calculated Property
Cp,gas	897.64	J/mol×K	919.22	Calculated Property
Cp,gas	925.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004178; 0.0000474]	Pa×s	[516.58; 806.15]	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			-1.38416e+01
Coefficient B			3.13109e+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.			516.58
Temperature range, max.			806.15
η	0.0004178	Pa×s	516.58	Calculated Property
η	0.0002929	Pa×s	548.75	Calculated Property
η	0.0002135	Pa×s	580.93	Calculated Property
η	0.0001609	Pa×s	613.10	Calculated Property
η	0.0001247	Pa×s	645.28	Calculated Property
η	0.0000991	Pa×s	677.45	Calculated Property
η	0.0000803	Pa×s	709.63	Calculated Property
η	0.0000663	Pa×s	741.80	Calculated Property
η	0.0000557	Pa×s	773.98	Calculated Property
η	0.0000474	Pa×s	806.15	Calculated Property

Similar Compounds

Find more compounds similar to 5-Phenylvaleric acid, 4-benzyloxyphenyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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