Chemical Properties of «beta»-Resorcylic acid (CAS 89-86-1)

InChI

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

InChI Key

UIAFKZKHHVMJGS-UHFFFAOYSA-N

Formula

C7H6O4

SMILES

O=C(O)c1ccc(O)cc1O

Molecular Weight¹

154.12

CAS

89-86-1

Other Names

• .beta.-resorcinolic acid
• .beta.-resorcylic acid
• 2,4-Dhba
• 2,4-dihydroxybenzoic acid
• 4-carboxyresorcinol
• 4-hydroxysalicylic acid
• BRA
• Coupler 320
• NSC 13564
• Resorcylic acid, «beta»
• benzoic acid, 2,4-dihydroxy-
• p-hydroxysalicylic acid
• «beta»-Resorcinolic acid

• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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_sub : Sublimation pressure (kPa).
• 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
ΔfH°gas	-661.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.00	kJ/mol	Thermochemical study of 2,4-, 2,6- and 3,4-dihydroxybenzoic acids in the liquid phase using a TG apparatus
ΔsubH°	126.40 ± 0.80	kJ/mol	NIST
IE	8.59	eV	Relay (1.0) Calculated Property
log10WS	-1.78		Relay (1.0) Calculated Property
logPoct/wat	0.796		Crippen Calculated Property
McVol	104.910	ml/mol	McGowan Calculated Property
Inp	[1532.00; 1532.00]
Inp	1532.00		NIST
Inp	1532.00		NIST
Tboil	570.17	K	Relay (1.0) Calculated Property
Tfus	492.00 ± 4.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[270.56; 308.22]	J/mol×K	[693.19; 944.50]
Cp,gas	270.56	J/mol×K	693.19	Joback Calculated Property
Cp,gas	277.22	J/mol×K	735.08	Joback Calculated Property
Cp,gas	283.50	J/mol×K	776.96	Joback Calculated Property
Cp,gas	289.56	J/mol×K	818.85	Joback Calculated Property
Cp,gas	295.59	J/mol×K	860.73	Joback Calculated Property
Cp,gas	301.75	J/mol×K	902.62	Joback Calculated Property
Cp,gas	308.22	J/mol×K	944.50	Joback Calculated Property
η	[0.0000024; 0.0000167]	Pa×s	[579.11; 693.19]
η	0.0000167	Pa×s	579.11	Joback Calculated Property
η	0.0000115	Pa×s	598.12	Joback Calculated Property
η	0.0000081	Pa×s	617.14	Joback Calculated Property
η	0.0000058	Pa×s	636.15	Joback Calculated Property
η	0.0000043	Pa×s	655.16	Joback Calculated Property
η	0.0000032	Pa×s	674.18	Joback Calculated Property
η	0.0000024	Pa×s	693.19	Joback Calculated Property
ΔsubH	124.00 ± 0.80	kJ/mol	384.00	NIST
Psub	[1.92e-04; 9.88e-04]	kPa	[376.22; 392.11]
Psub	1.98e-04	kPa	376.22	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	1.92e-04	kPa	376.22	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	1.95e-04	kPa	376.22	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.24e-04	kPa	377.32	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.17e-04	kPa	377.32	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.20e-04	kPa	377.32	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.69e-04	kPa	379.13	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.60e-04	kPa	379.13	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	2.64e-04	kPa	379.13	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	3.32e-04	kPa	381.15	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	3.15e-04	kPa	381.15	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	3.19e-04	kPa	381.15	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	3.99e-04	kPa	383.13	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	3.88e-04	kPa	383.13	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	3.90e-04	kPa	383.13	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	5.01e-04	kPa	385.12	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	4.89e-04	kPa	385.12	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	4.93e-04	kPa	385.12	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	6.13e-04	kPa	387.17	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	5.91e-04	kPa	387.17	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	5.93e-04	kPa	387.17	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	7.62e-04	kPa	389.35	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	7.32e-04	kPa	389.35	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	7.41e-04	kPa	389.35	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	9.16e-04	kPa	391.30	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	8.84e-04	kPa	391.30	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	8.93e-04	kPa	391.30	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	9.88e-04	kPa	392.11	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	9.61e-04	kPa	392.11	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
Psub	9.55e-04	kPa	392.11	Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers

Similar Compounds

Find more compounds similar to «beta»-Resorcylic acid.

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
• Thermochemical study of 2,4-, 2,6- and 3,4-dihydroxybenzoic acids in the liquid phase using a TG apparatus
• Vapor Pressures and Enthalpies of Combustion of the Dihydroxybenzoic Acid Isomers
• Joback Method
• McGowan Method
• NIST Webbook

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