Chemical Properties of Benzoic acid, 4-methoxy-, methyl ester (CAS 121-98-2)

InChI

InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3

InChI Key

DDIZAANNODHTRB-UHFFFAOYSA-N

Formula

C9H10O3

SMILES

COC(=O)c1ccc(OC)cc1

Molecular Weight¹

166.17

CAS

121-98-2

Other Names

• 4-Methoxybenzoic acid methyl ester
• 4-methoxy methylbenzoate
• 4-methoxybenzoic acid, methyl ester
• Benzoic acid, p-methoxy-, methyl ester
• Methyl ester of p-Methoxybenzoic acid
• Methyl p-anisate
• Methyl p-methoxybenzoate
• NSC 7324
• methyl 4-methoxybenzoate
• methyl anisate
• p-Methoxybenzoic acid methyl ester
• p-anisic acid, methyl ester

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5662		Relay (1.0) Calculated Property
PAff	870.60	kJ/mol	NIST
BasG	839.60	kJ/mol	NIST
ΔfH°gas	-433.00	kJ/mol	NIST
ΔfH°solid	-520.90 ± 1.60	kJ/mol	NIST
ΔfusH°	18.80	kJ/mol	Thermodynamic properties of the methyl esters of p-hydroxy and p-methoxy benzoic acids
ΔsubH°	[87.90; 87.90]	kJ/mol
ΔsubH°	87.90 ± 6.30	kJ/mol	NIST
ΔsubH°	87.90	kJ/mol	NIST
ΔvapH°	73.82	kJ/mol	Relay (1.0) Calculated Property
IE	[8.24; 8.43]	eV
IE	8.24	eV	NIST
IE	8.43 ± 0.04	eV	NIST
log10WS	-1.81		Aq. Solubility Prediction
logPoct/wat	1.482		Crippen Calculated Property
McVol	127.220	ml/mol	McGowan Calculated Property
Pc	3314.37	kPa	Joback Calculated Property
Inp	[1320.00; 1395.00]
Inp	1350.00		NIST
Inp	1395.00		NIST
Inp	1340.00		NIST
Inp	1373.00		NIST
Inp	1322.00		NIST
Inp	1357.00		NIST
Inp	1376.00		NIST
Inp	1386.00		NIST
Inp	1378.00		NIST
Inp	1340.00		NIST
Inp	1333.00		NIST
Inp	1333.00		NIST
Inp	1336.00		NIST
Inp	1336.00		NIST
Inp	1373.00		NIST
Inp	1375.00		NIST
Inp	1320.00		NIST
Inp	1337.00		NIST
Inp	1335.00		NIST
Inp	1345.00		NIST
Inp	1358.00		NIST
Inp	1354.00		NIST
Inp	1359.00		NIST
Inp	1337.00		NIST
Inp	1337.00		NIST
Inp	1357.00		NIST
Inp	1376.00		NIST
Inp	1333.00		NIST
Inp	1320.00		NIST
Inp	1395.00		NIST
Inp	1358.00		NIST
I	[2071.00; 2131.00]
I	Outlier 2131.00		NIST
I	2085.00		NIST
I	2092.00		NIST
I	2071.00		NIST
I	2084.00		NIST
I	2088.00		NIST
I	2085.00		NIST
I	2071.00		NIST
Tboil	[517.70; 529.20]	K
Tboil	517.70	K	NIST
Tboil	529.20	K	NIST
Tc	723.25	K	Relay (1.0) Calculated Property
Tfus	322.82	K	Aq. Solubility Prediction
Ttriple	321.22	K	Thermochemical Study of Methyl n-Methoxybenzoates: An Experimental and Computational Approach
Vc	0.474	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[278.97; 342.37]	J/mol×K	[535.69; 750.72]
Cp,gas	278.97	J/mol×K	535.69	Joback Calculated Property
Cp,gas	291.01	J/mol×K	571.53	Joback Calculated Property
Cp,gas	302.48	J/mol×K	607.37	Joback Calculated Property
Cp,gas	313.35	J/mol×K	643.20	Joback Calculated Property
Cp,gas	323.62	J/mol×K	679.04	Joback Calculated Property
Cp,gas	333.30	J/mol×K	714.88	Joback Calculated Property
Cp,gas	342.37	J/mol×K	750.72	Joback Calculated Property
η	[0.0001861; 0.0013483]	Pa×s	[324.52; 535.69]
η	0.0013483	Pa×s	324.52	Joback Calculated Property
η	0.0008247	Pa×s	359.72	Joback Calculated Property
η	0.0005507	Pa×s	394.91	Joback Calculated Property
η	0.0003928	Pa×s	430.11	Joback Calculated Property
η	0.0002949	Pa×s	465.30	Joback Calculated Property
η	0.0002305	Pa×s	500.50	Joback Calculated Property
η	0.0001861	Pa×s	535.69	Joback Calculated Property
ΔvapH	61.10	kJ/mol	427.00	NIST

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermodynamic properties of the methyl esters of p-hydroxy and p-methoxy benzoic acids
• Thermochemical Study of Methyl n-Methoxybenzoates: An Experimental and Computational Approach
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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