Chemical Properties of Benzoic acid, 2-methoxy- (CAS 579-75-9)

InChI

InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

InChI Key

ILUJQPXNXACGAN-UHFFFAOYSA-N

Formula

C8H8O3

SMILES

COc1ccccc1C(=O)O

Molecular Weight¹

152.15

CAS

579-75-9

Other Names

• 2-Anisic acid
• 2-methoxybenzoic acid
• Kyselina 2-methoxybenzoova
• NSC 3778
• O-Methylsalicylic acid
• Salicylic acid methyl ether
• o-anisic acid
• o-methoxybenzoic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-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	0.6996		Relay (1.0) Calculated Property
ΔcH°solid	-3752.88 ± 0.64	kJ/mol	NIST
ΔfH°gas	-433.80 ± 1.20	kJ/mol	NIST
ΔfH°solid	-538.50 ± 1.20	kJ/mol	NIST
ΔfusH°	23.90	kJ/mol	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
ΔsubH°	[90.90; 110.70]	kJ/mol
ΔsubH°	110.70 ± 0.80	kJ/mol	NIST
ΔsubH°	104.70	kJ/mol	NIST
ΔsubH°	104.70 ± 0.30	kJ/mol	NIST
ΔsubH°	90.90 ± 0.40	kJ/mol	NIST
ΔvapH°	91.80	kJ/mol	NIST
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-1.56		Aq. Solubility Prediction
logPoct/wat	1.393		Crippen Calculated Property
McVol	113.130	ml/mol	McGowan Calculated Property
Pc	3916.03	kPa	Joback Calculated Property
Inp	1490.00		NIST
Tboil	554.25	K	Relay (1.0) Calculated Property
Tc	774.77	K	Relay (1.0) Calculated Property
Tfus	[370.00; 374.45]	K
Tfus	374.45	K	KDB
Tfus	373.65	K	Aq. Solubility Prediction
Tfus	374.05 ± 0.50	K	NIST
Tfus	370.00 ± 6.00	K	NIST
Tfus	374.00 ± 3.00	K	NIST
Vc	0.411	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	[260.14; 311.91]	J/mol×K	[582.23; 808.63]
Cp,gas	260.14	J/mol×K	582.23	Joback Calculated Property
Cp,gas	270.34	J/mol×K	619.96	Joback Calculated Property
Cp,gas	279.89	J/mol×K	657.70	Joback Calculated Property
Cp,gas	288.80	J/mol×K	695.43	Joback Calculated Property
Cp,gas	297.10	J/mol×K	733.16	Joback Calculated Property
Cp,gas	304.80	J/mol×K	770.89	Joback Calculated Property
Cp,gas	311.91	J/mol×K	808.63	Joback Calculated Property
η	[0.0002000; 0.0008918]	Pa×s	[401.69; 582.23]
η	0.0008918	Pa×s	401.69	Joback Calculated Property
η	0.0006373	Pa×s	431.78	Joback Calculated Property
η	0.0004758	Pa×s	461.87	Joback Calculated Property
η	0.0003682	Pa×s	491.96	Joback Calculated Property
η	0.0002934	Pa×s	522.05	Joback Calculated Property
η	0.0002397	Pa×s	552.14	Joback Calculated Property
η	0.0002000	Pa×s	582.23	Joback Calculated Property
ΔfusH	24.00	kJ/mol	374.60	NIST
ΔsubH	[90.80; 104.70]	kJ/mol	[319.34; 360.50]
ΔsubH	104.70 ± 0.30	kJ/mol	319.34	NIST
ΔsubH	101.20	kJ/mol	335.50	NIST
ΔsubH	90.80 ± 0.40	kJ/mol	360.50	NIST
ΔsubH	90.90	kJ/mol	360.50	NIST
Psub	[9.80e-04; 0.02]	kPa	[342.40; 371.50]
Psub	9.80e-04	kPa	342.40	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	1.52e-03	kPa	346.20	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	1.81e-03	kPa	348.20	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	2.21e-03	kPa	350.30	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	2.72e-03	kPa	352.20	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	3.47e-03	kPa	354.30	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	4.19e-03	kPa	356.20	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	5.36e-03	kPa	358.90	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	6.80e-03	kPa	361.40	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	8.13e-03	kPa	363.20	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.01	kPa	366.20	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.01	kPa	367.90	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.02	kPa	371.50	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[6.85e-05; 4.50e-04]	kPa	[319.15; 335.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			-1.20317e+02
Coefficient B			-6.18426e+03
Coefficient C			2.28341e+01
Coefficient D			-1.51976e-05
Temperature range, min.			319.15
Temperature range, max.			335.15
Pvap	6.85e-05	kPa	319.15	Calculated Property
Pvap	8.51e-05	kPa	320.93	Calculated Property
Pvap	1.05e-04	kPa	322.71	Calculated Property
Pvap	1.30e-04	kPa	324.48	Calculated Property
Pvap	1.61e-04	kPa	326.26	Calculated Property
Pvap	1.99e-04	kPa	328.04	Calculated Property
Pvap	2.44e-04	kPa	329.82	Calculated Property
Pvap	3.00e-04	kPa	331.59	Calculated Property
Pvap	3.68e-04	kPa	333.37	Calculated Property
Pvap	4.50e-04	kPa	335.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-methoxy-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
• Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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