Chemical Properties of Benzaldehyde, 4-hydroxy- (CAS 123-08-0)

InChI

InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

InChI Key

RGHHSNMVTDWUBI-UHFFFAOYSA-N

Formula

C7H6O2

SMILES

O=Cc1ccc(O)cc1

Molecular Weight¹

122.12

CAS

123-08-0

Other Names

• 4-Hydroxybenzenecarbonal
• 4-formylphenol
• 4-hydroxybenzaldehyde
• NSC 2127
• P-HYDROXY BENZALDEHYDE
• USAF M-6
• benzaldehyde, p-hydroxy-
• p-formylphenol
• p-hydroxybenzaldehyde
• p-oxybenzaldehyde
• parahydroxybenzaldehyde

• 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).
• Δ_vapH : Enthalpy of vaporization 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_c : Critical Pressure (kPa).
• P_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5580		Relay (1.0) Calculated Property
ΔfG°	-133.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-223.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.00	kJ/mol	Joback Calculated Property
ΔsubH°	[98.20; 102.50]	kJ/mol
ΔsubH°	102.50 ± 0.50	kJ/mol	NIST
ΔsubH°	99.70 ± 0.40	kJ/mol	NIST
ΔsubH°	98.20 ± 1.30	kJ/mol	NIST
ΔvapH°	70.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.32 ± 0.02	eV	NIST
log10WS	[-0.96; -0.96]
log10WS	-0.96		Aq. Solubility Prediction
log10WS	-0.96		Estimated Solubility
logPoct/wat	1.205		Crippen Calculated Property
McVol	93.170	ml/mol	McGowan Calculated Property
Pc	5602.57	kPa	Joback Calculated Property
Inp	[1302.00; 1324.00]
Inp	1318.60		NIST
Inp	1320.80		NIST
Inp	1320.00		NIST
Inp	1320.00		NIST
Inp	1318.00		NIST
Inp	Outlier 1302.00		NIST
Inp	1311.00		NIST
Inp	1317.00		NIST
Inp	1324.00		NIST
Inp	1308.00		NIST
Inp	1318.00		NIST
Inp	1323.00		NIST
Inp	1320.00		NIST
Inp	1323.00		NIST
Inp	1318.60		NIST
Inp	Outlier 1302.00		NIST
Ip	[2958.00; 2958.00]
Ip	2958.00		NIST
Ip	2958.00		NIST
Tboil	530.64	K	Relay (1.0) Calculated Property
Tc	786.50	K	Relay (1.0) Calculated Property
Tfus	[387.00; 390.48]	K
Tfus	387.00	K	Measurement and modeling for solubility of 3-hydroxybenzaldehyde and its mixture with 4-hydroxybenzaldehyde in supercritical carbon dioxide
Tfus	390.20	K	Vapor Pressures and Gibbs Energies of Formation of the Three Hydroxybenzaldehydes
Tfus	390.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	390.48	K	Aq. Solubility Prediction

Cheméo can also estimate Critical Volume 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
ΔfusH	[20.30; 21.60]	kJ/mol	[390.80; 390.80]
ΔfusH	20.30	kJ/mol	390.80	NIST
ΔfusH	21.60	kJ/mol	390.80	NIST
ΔsubH	[91.20; 101.80]	kJ/mol	[324.00; 332.50]
ΔsubH	91.20	kJ/mol	324.00	NIST
ΔsubH	101.80 ± 0.50	kJ/mol	332.50	NIST
ΔvapH	72.30	kJ/mol	488.50	NIST
Psub	[1.49e-04; 1.02e-03]	kPa	[324.20; 341.30]
Psub	1.57e-04	kPa	324.20	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	1.51e-04	kPa	324.20	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	1.49e-04	kPa	324.20	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	1.97e-04	kPa	326.16	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	1.93e-04	kPa	326.16	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	1.87e-04	kPa	326.16	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	2.52e-04	kPa	328.31	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	2.44e-04	kPa	328.31	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	2.42e-04	kPa	328.31	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	3.08e-04	kPa	330.18	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	3.03e-04	kPa	330.18	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	2.96e-04	kPa	330.18	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	3.82e-04	kPa	332.16	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	3.75e-04	kPa	332.16	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	3.70e-04	kPa	332.16	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	4.77e-04	kPa	334.18	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	4.72e-04	kPa	334.18	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	4.63e-04	kPa	334.18	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	6.03e-04	kPa	336.22	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	6.02e-04	kPa	336.22	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	5.83e-04	kPa	336.22	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	7.56e-04	kPa	338.34	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	7.38e-04	kPa	338.34	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	7.28e-04	kPa	338.34	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	9.26e-04	kPa	340.17	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	9.05e-04	kPa	340.17	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	8.86e-04	kPa	340.17	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	1.02e-03	kPa	341.30	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	1.01e-03	kPa	341.30	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
Psub	9.84e-04	kPa	341.30	Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[118.52; 275.14]	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			-3.49000e+01
Coefficient B			7.19000e-01
Coefficient C			-6.37560e-04
Coefficient D			2.28600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	118.52	J/mol×K	273.00	Calculated Property
Cp,gas	149.79	J/mol×K	353.78	Calculated Property
Cp,gas	175.91	J/mol×K	434.56	Calculated Property
Cp,gas	197.59	J/mol×K	515.33	Calculated Property
Cp,gas	215.57	J/mol×K	596.11	Calculated Property
Cp,gas	230.56	J/mol×K	676.89	Calculated Property
Cp,gas	243.29	J/mol×K	757.67	Calculated Property
Cp,gas	254.48	J/mol×K	838.44	Calculated Property
Cp,gas	264.86	J/mol×K	919.22	Calculated Property
Cp,gas	275.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010220; 0.0000876]	Pa×s	[389.46; 524.88]	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			-1.64080e+01
Coefficient B			3.70839e+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.			389.46
Temperature range, max.			524.88
η	0.0010220	Pa×s	389.46	Calculated Property
η	0.0007171	Pa×s	404.50	Calculated Property
η	0.0005162	Pa×s	419.55	Calculated Property
η	0.0003801	Pa×s	434.60	Calculated Property
η	0.0002857	Pa×s	449.65	Calculated Property
η	0.0002187	Pa×s	464.69	Calculated Property
η	0.0001703	Pa×s	479.74	Calculated Property
η	0.0001346	Pa×s	494.79	Calculated Property
η	0.0001079	Pa×s	509.83	Calculated Property
η	0.0000876	Pa×s	524.88	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.10; 4998.66]	kPa	[390.15; 844.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			6.33034e+01
Coefficient B			-1.08755e+04
Coefficient C			-6.35445e+00
Coefficient D			1.28665e-06
Coefficient E			0.00000e+00
Temperature range, min.			390.15
Temperature range, max.			844.00
Pvap	0.10	kPa	390.15	Calculated Property
Pvap	1.20	kPa	440.58	Calculated Property
Pvap	8.08	kPa	491.01	Calculated Property
Pvap	36.51	kPa	541.43	Calculated Property
Pvap	123.56	kPa	591.86	Calculated Property
Pvap	336.94	kPa	642.29	Calculated Property
Pvap	779.67	kPa	692.72	Calculated Property
Pvap	1589.01	kPa	743.14	Calculated Property
Pvap	2931.68	kPa	793.57	Calculated Property
Pvap	4998.66	kPa	844.00	Calculated Property
Pvap	[0.13; 101.63]	kPa	[394.30; 583.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.68576e+01
Coefficient B			-6.56685e+03
Coefficient C			-4.63290e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			394.30
Temperature range, max.			583.00
Pvap	0.13	kPa	394.30	Calculated Property
Pvap	0.39	kPa	415.27	Calculated Property
Pvap	1.02	kPa	436.23	Calculated Property
Pvap	2.40	kPa	457.20	Calculated Property
Pvap	5.21	kPa	478.17	Calculated Property
Pvap	10.54	kPa	499.13	Calculated Property
Pvap	20.02	kPa	520.10	Calculated Property
Pvap	36.02	kPa	541.07	Calculated Property
Pvap	61.80	kPa	562.03	Calculated Property
Pvap	101.63	kPa	583.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzaldehyde, 4-hydroxy-.

Mixtures

• Norflurane + Benzaldehyde, 4-hydroxy-
• Norflurane + Benzaldehyde, 3-hydroxy- + Benzaldehyde, 4-hydroxy-
• Carbon dioxide + Benzaldehyde, 3-hydroxy- + Benzaldehyde, 4-hydroxy-
• Terephthalaldehyde + Ethyl Acetate + Benzaldehyde, 4-hydroxy-
• Terephthalaldehyde + Acetone + Benzaldehyde, 4-hydroxy-
• sodium chloride + Benzaldehyde, 4-hydroxy- + Water
• Benzaldehyde, 4-hydroxy- + Water
• Carbon dioxide + Benzaldehyde, 4-hydroxy-
• Carbon dioxide + Ethanol + Benzaldehyde, 4-hydroxy-
• Carbon dioxide + Ethyl Acetate + Benzaldehyde, 4-hydroxy-
• Carbon dioxide + Acetone + Benzaldehyde, 4-hydroxy-

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Measurement and modeling for solubility of 3-hydroxybenzaldehyde and its mixture with 4-hydroxybenzaldehyde in supercritical carbon dioxide
• Thermodynamic study on hydroxybenzaldehyde derivatives: 3- and 4-Hydroxybenzaldehyde isomers and 3,5-di-tert-butyl-2-hydroxybenzaldehyde
• Solubilities of hydroxybenzaldehyde isomers and their mixture in subcritical 1,1,1,2-tetrafluoroethane
• Thermodynamic Difference between Protocatechualdehyde and p-Hydroxybenzaldehyde in Aqueous Sodium Chloride Solutions
• Vapor Pressures and Gibbs Energies of Formation of the Three Hydroxybenzaldehydes
• Determination and Modeling of Solid-Liquid Equilibrium for Ternary Systems of Terephthaldialdehyde + 4-Hydroxybenzaldehyde + Ethyl Acetate/Acetone
• Solubility of 4-Hydroxybenzaldehyde in Supercritical Carbon Dioxide with and without Cosolvents
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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