Chemical Properties of Propanoic acid, 3-(4-benzyloxyphenyl)-, methyl ester

InChI

InChI=1S/C17H18O3/c1-19-17(18)12-9-14-7-10-16(11-8-14)20-13-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3

InChI Key

XAAMAAXKDLWBKO-UHFFFAOYSA-N

Formula

C17H18O3

SMILES

COC(=O)CCc1ccc(OCc2ccccc2)cc1

Molecular Weight¹

270.33

Other Names

• Methyl 3-[4-(benzyloxy)phenyl]propanoate
• 3-(4-Benzyloxyphenyl)-propionic acid, methyl ester

• 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).
• 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).
• 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°	33.04	kJ/mol	Joback Calculated Property
ΔvapH°	98.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.26	eV	Relay (1.0) Calculated Property
log10WS	-4.10		Relay (1.0) Calculated Property
logPoct/wat	3.371		Crippen Calculated Property
McVol	216.180	ml/mol	McGowan Calculated Property
Pc	2038.23	kPa	Joback Calculated Property
Inp	[2178.00; 2178.00]
Inp	2178.00		NIST
Inp	2178.00		NIST
Tboil	632.56	K	Relay (1.0) Calculated Property
Tfus	306.35	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation 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	[285.89; 682.89]	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			-1.51670e+01
Coefficient B			1.28352e+00
Coefficient C			-6.90760e-04
Coefficient D			1.05300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	285.89	J/mol×K	273.00	Calculated Property
Cp,gas	357.12	J/mol×K	353.78	Calculated Property
Cp,gas	420.79	J/mol×K	434.56	Calculated Property
Cp,gas	477.24	J/mol×K	515.33	Calculated Property
Cp,gas	526.80	J/mol×K	596.11	Calculated Property
Cp,gas	569.80	J/mol×K	676.89	Calculated Property
Cp,gas	606.58	J/mol×K	757.67	Calculated Property
Cp,gas	637.46	J/mol×K	838.44	Calculated Property
Cp,gas	662.79	J/mol×K	919.22	Calculated Property
Cp,gas	682.89	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009848; 0.0001016]	Pa×s	[411.27; 666.72]	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			-1.28524e+01
Coefficient B			2.43855e+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.			411.27
Temperature range, max.			666.72
η	0.0009848	Pa×s	411.27	Calculated Property
η	0.0006716	Pa×s	439.65	Calculated Property
η	0.0004798	Pa×s	468.04	Calculated Property
η	0.0003562	Pa×s	496.42	Calculated Property
η	0.0002731	Pa×s	524.80	Calculated Property
η	0.0002152	Pa×s	553.18	Calculated Property
η	0.0001735	Pa×s	581.57	Calculated Property
η	0.0001427	Pa×s	609.95	Calculated Property
η	0.0001195	Pa×s	638.33	Calculated Property
η	0.0001016	Pa×s	666.72	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 3-(4-benzyloxyphenyl)-, methyl ester.

Sources

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

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