Chemical Properties of Benzoic acid, 4-methoxy-, propyl ester (CAS 6938-39-2)

InChI

InChI=1S/C11H14O3/c1-3-8-14-11(12)9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3

InChI Key

WEHMFTWWOGBHCR-UHFFFAOYSA-N

Formula

C11H14O3

SMILES

CCCOC(=O)c1ccc(OC)cc1

Molecular Weight¹

194.23

CAS

6938-39-2

Other Names

• p-Anisic acid, propyl ester
• Propyl p-methoxybenzoate
• Methyl ether of Propylparaben
• Propyl 4-methoxybenzoate
• 4-Methoxy Benzoic Acid Propyl Ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (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

Property	Value	Unit	Source
ω	0.6427		Relay (1.0) Calculated Property
ΔfH°gas	-469.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.46	kJ/mol	Joback Calculated Property
ΔvapH°	71.78	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-3.44		Relay (1.0) Calculated Property
logPoct/wat	2.262		Crippen Calculated Property
McVol	155.400	ml/mol	McGowan Calculated Property
Pc	2576.72	kPa	Joback Calculated Property
Inp	[1527.00; 1588.00]
Inp	1588.00		NIST
Inp	1527.00		NIST
I	[2205.00; 2205.00]
I	2205.00		NIST
I	2205.00		NIST
Tboil	553.96	K	Relay (1.0) Calculated Property
Tc	733.94	K	Relay (1.0) Calculated Property
Tfus	296.08	K	Relay (1.0) Calculated Property
Vc	0.580	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.87; 491.87]	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			2.41920e+01
Coefficient B			7.92440e-01
Coefficient C			-3.33160e-04
Coefficient D			8.40000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.87	J/mol×K	273.00	Calculated Property
Cp,gas	263.21	J/mol×K	353.78	Calculated Property
Cp,gas	306.33	J/mol×K	434.56	Calculated Property
Cp,gas	345.24	J/mol×K	515.33	Calculated Property
Cp,gas	379.97	J/mol×K	596.11	Calculated Property
Cp,gas	410.54	J/mol×K	676.89	Calculated Property
Cp,gas	437.00	J/mol×K	757.67	Calculated Property
Cp,gas	459.35	J/mol×K	838.44	Calculated Property
Cp,gas	477.63	J/mol×K	919.22	Calculated Property
Cp,gas	491.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018286; 0.0001686]	Pa×s	[317.23; 538.51]	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			-1.21050e+01
Coefficient B			1.84017e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			317.23
Temperature range, max.			538.51
η	0.0018286	Pa×s	317.23	Calculated Property
η	0.0012048	Pa×s	341.82	Calculated Property
η	0.0008395	Pa×s	366.40	Calculated Property
η	0.0006122	Pa×s	390.99	Calculated Property
η	0.0004634	Pa×s	415.58	Calculated Property
η	0.0003618	Pa×s	440.16	Calculated Property
η	0.0002900	Pa×s	464.75	Calculated Property
η	0.0002377	Pa×s	489.34	Calculated Property
η	0.0001986	Pa×s	513.92	Calculated Property
η	0.0001686	Pa×s	538.51	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-methoxy-, propyl ester.

Sources

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

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