Chemical Properties of Benzoic acid, 2,4-dimethoxy- (CAS 91-52-1)

InChI

InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)

InChI Key

GPVDHNVGGIAOQT-UHFFFAOYSA-N

Formula

C9H10O4

SMILES

COc1ccc(C(=O)O)c(OC)c1

Molecular Weight¹

182.17

CAS

91-52-1

Other Names

• 2,4-Dimethoxybenzoic acid

• 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_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).
• 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
ΔcH°solid	-4258.60 ± 0.80	kJ/mol	NIST
ΔfH°gas	-600.64	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-712.20 ± 1.40	kJ/mol	NIST
ΔfusH°	24.85	kJ/mol	Joback Calculated Property
ΔsubH°	[123.40; 123.40]	kJ/mol
ΔsubH°	123.40 ± 0.40	kJ/mol	NIST
ΔsubH°	123.40 ± 0.40	kJ/mol	NIST
ΔvapH°	94.04	kJ/mol	Relay (1.0) Calculated Property
IE	8.37	eV	Relay (1.0) Calculated Property
log10WS	-2.51		Relay (1.0) Calculated Property
logPoct/wat	1.402		Crippen Calculated Property
McVol	133.090	ml/mol	McGowan Calculated Property
Inp	1567.00		NIST
Tboil	578.07	K	Relay (1.0) Calculated Property
Tfus	[380.15; 384.86]	K
Tfus	384.86	K	Determination and Modeling of the Solubility of 2,4-Dimethoxybenzoic Acid in Six Pure and Isopropanol + Ethyl Acetate Mixed Organic Solvents at Temperatures From (288.15 to 323.15) K
Tfus	380.15 ± 0.30	K	NIST
Tfus	380.45 ± 0.20	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[188.68; 406.82]	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			4.50000e+01
Coefficient B			5.85340e-01
Coefficient C			-2.13520e-04
Coefficient D			-1.00000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	188.68	J/mol×K	273.00	Calculated Property
Cp,gas	224.91	J/mol×K	353.78	Calculated Property
Cp,gas	258.22	J/mol×K	434.56	Calculated Property
Cp,gas	288.57	J/mol×K	515.33	Calculated Property
Cp,gas	315.94	J/mol×K	596.11	Calculated Property
Cp,gas	340.28	J/mol×K	676.89	Calculated Property
Cp,gas	361.57	J/mol×K	757.67	Calculated Property
Cp,gas	379.78	J/mol×K	838.44	Calculated Property
Cp,gas	394.87	J/mol×K	919.22	Calculated Property
Cp,gas	406.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012939; 0.0001779]	Pa×s	[381.82; 596.97]	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			-1.21550e+01
Coefficient B			2.10190e+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.			381.82
Temperature range, max.			596.97
η	0.0012939	Pa×s	381.82	Calculated Property
η	0.0009355	Pa×s	405.72	Calculated Property
η	0.0007012	Pa×s	429.63	Calculated Property
η	0.0005418	Pa×s	453.54	Calculated Property
η	0.0004296	Pa×s	477.44	Calculated Property
η	0.0003483	Pa×s	501.35	Calculated Property
η	0.0002878	Pa×s	525.25	Calculated Property
η	0.0002418	Pa×s	549.16	Calculated Property
η	0.0002061	Pa×s	573.06	Calculated Property
η	0.0001779	Pa×s	596.97	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2,4-dimethoxy-.

Mixtures

• Benzoic acid, 2,4-dimethoxy- + Ethanol
• Benzoic acid, 2,4-dimethoxy- + 1-Propanol
• Benzoic acid, 2,4-dimethoxy- + 2-Propanol
• Benzoic acid, 2,4-dimethoxy- + 1-Butanol
• Benzoic acid, 2,4-dimethoxy- + 1-Propanol, 2-methyl-
• Benzoic acid, 2,4-dimethoxy- + Ethyl Acetate
• Benzoic acid, 2,4-dimethoxy- + 2-Propanol + Ethyl Acetate

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Determination and Modeling of the Solubility of 2,4-Dimethoxybenzoic Acid in Six Pure and Isopropanol + Ethyl Acetate Mixed Organic Solvents at Temperatures From (288.15 to 323.15) K
• Joback Method
• McGowan Method
• NIST Webbook

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