Chemical Properties of 4-hydroxybenzoic acid (CAS 99-96-7)

InChI

InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

InChI Key

FJKROLUGYXJWQN-UHFFFAOYSA-N

Formula

C7H6O3

SMILES

O=C(O)c1ccc(O)cc1

Molecular Weight¹

138.12

CAS

99-96-7

Other Names

• 4-carboxyphenol
• benzoic acid, 4-hydroxy-
• p-hydroxybenzoic acid
• p-salicylic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_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).
• I_np : Non-polar retention indices.
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• 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	0.7495		Relay (1.0) Calculated Property
ΔcH°solid	[-3017.60; -3005.40]	kJ/mol
ΔcH°solid	-3005.40 ± 2.10	kJ/mol	NIST
ΔcH°solid	-3017.60 ± 0.50	kJ/mol	NIST
ΔfG°	-378.06	kJ/mol	Joback Calculated Property
ΔfH°gas	[-492.60; -480.50]	kJ/mol
ΔfH°gas	-492.60 ± 2.20	kJ/mol	NIST
ΔfH°gas	-480.50	kJ/mol	NIST
ΔfH°solid	[-606.60; -594.50]	kJ/mol
ΔfH°solid	-606.60 ± 2.10	kJ/mol	NIST
ΔfH°solid	-594.50 ± 1.00	kJ/mol	NIST
ΔfusH°	23.85	kJ/mol	Joback Calculated Property
ΔsubH°	[114.00; 117.00]	kJ/mol
ΔsubH°	117.00 ± 0.50	kJ/mol	NIST
ΔsubH°	114.05 ± 0.69	kJ/mol	NIST
ΔsubH°	114.00	kJ/mol	NIST
ΔsubH°	114.10 ± 0.70	kJ/mol	NIST
ΔsubH°	116.10 ± 0.40	kJ/mol	NIST
ΔvapH°	101.78	kJ/mol	Relay (1.0) Calculated Property
IE	9.20 ± 0.20	eV	NIST
log10WS	-1.42		Aq. Solubility Prediction
logPoct/wat	1.090		Crippen Calculated Property
McVol	99.040	ml/mol	McGowan Calculated Property
Pc	5730.52	kPa	Joback Calculated Property
Inp	[1537.70; 1577.00]
Inp	1537.70		NIST
Inp	1558.00		NIST
Inp	1558.00		NIST
Inp	1558.00		NIST
Inp	1577.00		NIST
Inp	1558.00		NIST
Inp	1577.00		NIST
S°solid,1 bar	175.70	J/mol×K	NIST
Tboil	566.31	K	Relay (1.0) Calculated Property
Tc	820.18	K	Relay (1.0) Calculated Property
Tfus	[486.00; 489.35]	K
Tfus	488.40	K	Aq. Solubility Prediction
Tfus	488.10 ± 0.50	K	NIST
Tfus	489.00 ± 1.00	K	NIST
Tfus	489.35 ± 0.70	K	NIST
Tfus	486.00 ± 4.00	K	NIST
Vc	0.338	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[138.90; 218.20]	J/mol×K	[280.80; 460.70]
Cp,solid	138.90	J/mol×K	280.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	155.20	J/mol×K	283.80	NIST
Cp,solid	141.30	J/mol×K	285.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	143.50	J/mol×K	290.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	145.70	J/mol×K	295.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	148.00	J/mol×K	300.70	Determination of the activity of a molecular solute in saturated solution
Cp,solid	149.70	J/mol×K	305.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	151.80	J/mol×K	310.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	154.60	J/mol×K	315.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	156.40	J/mol×K	320.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	158.70	J/mol×K	325.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	161.40	J/mol×K	330.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	163.80	J/mol×K	335.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	166.30	J/mol×K	340.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	168.60	J/mol×K	345.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	171.10	J/mol×K	350.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	173.40	J/mol×K	355.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	175.50	J/mol×K	360.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	177.80	J/mol×K	365.70	Determination of the activity of a molecular solute in saturated solution
Cp,solid	180.00	J/mol×K	370.70	Determination of the activity of a molecular solute in saturated solution
Cp,solid	182.00	J/mol×K	375.70	Determination of the activity of a molecular solute in saturated solution
Cp,solid	184.40	J/mol×K	380.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	186.70	J/mol×K	385.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	188.90	J/mol×K	390.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	191.00	J/mol×K	395.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	193.10	J/mol×K	400.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	195.10	J/mol×K	405.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	197.00	J/mol×K	410.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	198.70	J/mol×K	415.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	200.40	J/mol×K	420.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	202.20	J/mol×K	425.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	204.50	J/mol×K	430.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	207.10	J/mol×K	435.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	209.50	J/mol×K	440.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	211.60	J/mol×K	445.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	213.80	J/mol×K	450.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	215.90	J/mol×K	455.80	Determination of the activity of a molecular solute in saturated solution
Cp,solid	218.20	J/mol×K	460.70	Determination of the activity of a molecular solute in saturated solution
ΔfusH	[30.85; 32.00]	kJ/mol	[487.20; 489.00]
ΔfusH	31.40	kJ/mol	487.20	NIST
ΔfusH	32.00	kJ/mol	488.00	NIST
ΔfusH	30.90	kJ/mol	488.10	NIST
ΔfusH	30.90	kJ/mol	488.10	NIST
ΔfusH	30.85	kJ/mol	489.00	NIST
ΔsubH	[112.40; 116.30]	kJ/mol	[363.00; 415.50]
ΔsubH	112.40 ± 0.70	kJ/mol	363.00	NIST
ΔsubH	116.30	kJ/mol	415.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[127.23; 295.14]	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			-4.17000e+01
Coefficient B			7.95300e-01
Coefficient C			-7.17160e-04
Coefficient D			2.58700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	127.23	J/mol×K	273.00	Calculated Property
Cp,gas	161.36	J/mol×K	353.78	Calculated Property
Cp,gas	189.70	J/mol×K	434.56	Calculated Property
Cp,gas	213.09	J/mol×K	515.33	Calculated Property
Cp,gas	232.35	J/mol×K	596.11	Calculated Property
Cp,gas	248.27	J/mol×K	676.89	Calculated Property
Cp,gas	261.70	J/mol×K	757.67	Calculated Property
Cp,gas	273.44	J/mol×K	838.44	Calculated Property
Cp,gas	284.32	J/mol×K	919.22	Calculated Property
Cp,gas	295.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002311; 0.0000455]	Pa×s	[488.17; 599.15]	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			-1.71499e+01
Coefficient B			4.28470e+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.			488.17
Temperature range, max.			599.15
η	0.0002311	Pa×s	488.17	Calculated Property
η	0.0001861	Pa×s	500.50	Calculated Property
η	0.0001515	Pa×s	512.83	Calculated Property
η	0.0001245	Pa×s	525.16	Calculated Property
η	0.0001033	Pa×s	537.49	Calculated Property
η	0.0000864	Pa×s	549.82	Calculated Property
η	0.0000728	Pa×s	562.15	Calculated Property
η	0.0000618	Pa×s	574.49	Calculated Property
η	0.0000528	Pa×s	586.82	Calculated Property
η	0.0000455	Pa×s	599.15	Calculated Property

Similar Compounds

Find more compounds similar to 4-hydroxybenzoic acid.

Mixtures

• 4-hydroxybenzoic acid + Water
• 4-hydroxybenzoic acid + 1-Octanol

Sources

• Cheméo Relay (1.0)
• Crippen Method
• The effect of temperature on the solubility of benzoic acid derivatives in water
• Determination of the activity of a molecular solute in saturated solution
• Solubilities of Benzoic Acid, p-Methylbenzoic Acid, m-Methylbenzoic Acid, o-Methylbenzoic Acid, p-Hydroxybenzoic Acid, and o-Nitrobenzoic Acid in 1-Octanol
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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