Chemical Properties of Benzoic acid, 3,4-dihydroxy- (CAS 99-50-3)

InChI

InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

InChI Key

YQUVCSBJEUQKSH-UHFFFAOYSA-N

Formula

C7H6O4

SMILES

O=C(O)c1ccc(O)c(O)c1

Molecular Weight¹

154.12

CAS

99-50-3

Other Names

• 3,4-dihydroxybenzoic acid
• 4-Carboxy-1,2-dihydroxybenzene
• Protocatechuic acid
• protocatechoic acid

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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).
• 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	0.8549		Relay (1.0) Calculated Property
ΔfG°	-454.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-652.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.00	kJ/mol	Thermochemical study of 2,4-, 2,6- and 3,4-dihydroxybenzoic acids in the liquid phase using a TG apparatus
ΔsubH°	135.10 ± 1.20	kJ/mol	NIST
ΔvapH°	126.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-1.14		Relay (1.0) Calculated Property
logPoct/wat	0.796		Crippen Calculated Property
McVol	104.910	ml/mol	McGowan Calculated Property
Pc	8175.04	kPa	Joback Calculated Property
Inp	[1557.00; 1557.00]
Inp	1557.00		NIST
Inp	1557.00		NIST
Tboil	558.98	K	Relay (1.0) Calculated Property
Tc	884.91	K	Relay (1.0) Calculated Property
Tfus	519.84	K	Relay (1.0) Calculated Property
Vc	0.363	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[267.80; 301.93]	J/mol×K	[693.53; 922.45]
Cp,gas	267.80	J/mol×K	693.53	Joback Calculated Property
Cp,gas	273.90	J/mol×K	731.68	Joback Calculated Property
Cp,gas	279.67	J/mol×K	769.84	Joback Calculated Property
Cp,gas	285.24	J/mol×K	807.99	Joback Calculated Property
Cp,gas	290.73	J/mol×K	846.15	Joback Calculated Property
Cp,gas	296.25	J/mol×K	884.30	Joback Calculated Property
Cp,gas	301.93	J/mol×K	922.45	Joback Calculated Property
η	[0.0000008; 0.0000285]	Pa×s	[529.26; 693.53]
η	0.0000285	Pa×s	529.26	Joback Calculated Property
η	0.0000136	Pa×s	556.64	Joback Calculated Property
η	0.0000069	Pa×s	584.02	Joback Calculated Property
η	0.0000038	Pa×s	611.39	Joback Calculated Property
η	0.0000021	Pa×s	638.77	Joback Calculated Property
η	0.0000013	Pa×s	666.15	Joback Calculated Property
η	0.0000008	Pa×s	693.53	Joback Calculated Property
ΔfusH	31.20	kJ/mol	472.30	NIST
ΔsubH	132.30 ± 1.20	kJ/mol	395.00	NIST
Psub	[8.60e-05; 4.52e-04]	kPa	[387.12; 403.26]
Psub	8.90e-05	kPa	387.12	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	8.70e-05	kPa	387.12	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	8.60e-05	kPa	387.12	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	1.32e-04	kPa	391.31	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	1.33e-04	kPa	391.31	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	1.33e-04	kPa	391.31	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	1.66e-04	kPa	393.33	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	1.64e-04	kPa	393.33	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	1.65e-04	kPa	393.33	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.01e-04	kPa	395.20	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.00e-04	kPa	395.20	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.02e-04	kPa	395.20	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.49e-04	kPa	397.32	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.53e-04	kPa	397.32	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.50e-04	kPa	397.32	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	3.67e-04	kPa	401.25	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	3.67e-04	kPa	401.25	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	3.65e-04	kPa	401.25	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	4.51e-04	kPa	403.26	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	4.52e-04	kPa	403.26	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	4.50e-04	kPa	403.26	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers

Similar Compounds

Find more compounds similar to Benzoic acid, 3,4-dihydroxy-.

Mixtures

• Benzoic acid, 3,4-dihydroxy- + Methyl Alcohol
• Benzoic acid, 3,4-dihydroxy- + Water
• potassium chloride + Benzoic acid, 3,4-dihydroxy- + Water
• Benzoic acid, 3,4-dihydroxy- + sodium chloride + Water
• Benzoic acid, 3,4-dihydroxy- + lithium chloride + Water
• Potassium nitrate + Benzoic acid, 3,4-dihydroxy- + Water
• Benzoic acid, 3,4-dihydroxy- + Sodium nitrate + Water
• Benzoic acid, 3,4-dihydroxy- + Isobutyl acetate + Water
• Toluene + Benzoic acid, 3,4-dihydroxy- + Water
• Benzoic acid, 3,4-dihydroxy- + Ethanol
• Benzoic acid, 3,4-dihydroxy- + Acetic acid, methyl ester
• Benzoic acid, 3,4-dihydroxy- + Ethyl Acetate
• Benzoic acid, 3,4-dihydroxy- + Sodium sulfate + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Binary diffusion coefficients of phenolic compounds in subcritical water using a chromatographic peak broadening technique
• Temperature and salt addition effects on the solubility behaviour of some phenolic compounds in water
• Solubility of some phenolic compounds in aqueous alkali metal nitrate solutions from (293.15 to 318.15) K
• Simultaneous determination of enthalpies of dilution and dissociation of protocatechuic acid in aqueous salt solutions by calorimetric measurements
• Thermochemical study of 2,4-, 2,6- and 3,4-dihydroxybenzoic acids in the liquid phase using a TG apparatus
• Determination and Correlation of Ethyl Vanillin Solubility in Different Binary Solvents at Temperatures from 273.15 to 313.15 K
• Separation of Protocatechuic Acid Using Di-(2-ethylhexyl)phosphoric Acid in Isobutyl Acetate, Toluene, and Petroleum Ether
• Experimental Measurement and Correlation of Solubility Data and Thermodynamic Properties of Protocatechuic Acid in Four Organic Solvents
• Solubility of Gallic Acid, Vanillin, Syringic Acid, and Protocatechuic Acid in Aqueous Sulfate Solutions from (293.15 to 318.15) K
• Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
• Solubility of Gallic Acid, Catechin, and Protocatechuic Acid in Subcritical Water from (298.75 to 415.85) K
• Joback Method
• McGowan Method
• NIST Webbook

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