Chemical Properties of Benzaldehyde, 4-methoxy- (CAS 123-11-5)

InChI

InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

InChI Key

ZRSNZINYAWTAHE-UHFFFAOYSA-N

Formula

C8H8O2

SMILES

COc1ccc(C=O)cc1

Molecular Weight¹

136.15

CAS

123-11-5

Other Names

• 4-Anisaldehyde
• 4-methoxybenzaldehyde
• Anisal
• Anisaldehyde
• Anisaldehyde (para)
• Anisic aldehyde
• Crategine
• Methoxybenzaldehyde
• NSC 5590
• Obepin
• aubepine
• p-Anisic aldehyde
• p-Formylanisole
• p-anisaldehyde
• p-methoxybenzaldehyde
• para-Anisaldehyde

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• γ : Surface Tension (N/m).
• 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	0.4778		Relay (1.0) Calculated Property
PAff	881.10	kJ/mol	NIST
BasG	849.30	kJ/mol	NIST
ΔcH°liquid	[-4047.00; -4024.20]	kJ/mol
ΔcH°liquid	-4047.00	kJ/mol	NIST
ΔcH°liquid	-4024.20 ± 7.50	kJ/mol	NIST
ΔfG°	-85.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-195.64	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-247.00	kJ/mol	NIST
ΔfusH°	13.60	kJ/mol	Joback Calculated Property
ΔvapH°	60.40	kJ/mol	NIST
IE	[8.43; 8.88]	eV
IE	8.43	eV	NIST
IE	8.60 ± 0.03	eV	NIST
IE	8.88	eV	NIST
IE	8.87	eV	NIST
log10WS	[-1.49; -1.49]
log10WS	-1.49		Aq. Solubility Prediction
log10WS	-1.49		Estimated Solubility
logPoct/wat	1.508		Crippen Calculated Property
McVol	107.260	ml/mol	McGowan Calculated Property
Pc	3843.54	kPa	Joback Calculated Property
Inp	[1200.00; 1277.00]
Inp	1258.00		NIST
Inp	1220.00		NIST
Inp	1220.40		NIST
Inp	1230.60		NIST
Inp	1239.60		NIST
Inp	1231.50		NIST
Inp	1262.00		NIST
Inp	Outlier 1277.00		NIST
Inp	1219.00		NIST
Inp	1226.00		NIST
Inp	1258.00		NIST
Inp	1236.00		NIST
Inp	1227.00		NIST
Inp	1252.00		NIST
Inp	1252.00		NIST
Inp	1251.00		NIST
Inp	1252.00		NIST
Inp	Outlier 1200.00		NIST
Inp	1252.00		NIST
Inp	1270.00		NIST
Inp	1252.00		NIST
Inp	1244.00		NIST
Inp	1249.00		NIST
Inp	1210.00		NIST
Inp	1229.00		NIST
Inp	1207.00		NIST
Inp	1238.00		NIST
Inp	1240.00		NIST
Inp	1238.00		NIST
Inp	1240.00		NIST
Inp	1236.00		NIST
Inp	1249.00		NIST
Inp	1235.00		NIST
Inp	1239.00		NIST
Inp	1263.00		NIST
Inp	1262.00		NIST
Inp	1247.00		NIST
Inp	1252.00		NIST
Inp	1218.00		NIST
Inp	1236.00		NIST
Inp	1250.00		NIST
Inp	1261.00		NIST
Inp	1250.00		NIST
Inp	1242.00		NIST
Inp	1248.00		NIST
Inp	1249.00		NIST
Inp	1249.00		NIST
Inp	1206.00		NIST
Inp	1207.00		NIST
Inp	1211.00		NIST
Inp	1248.00		NIST
Inp	1210.00		NIST
Inp	1250.00		NIST
Inp	1252.00		NIST
Inp	1215.00		NIST
Inp	1221.00		NIST
Inp	1236.00		NIST
Inp	1210.00		NIST
Inp	1208.00		NIST
Inp	1207.00		NIST
Inp	1219.00		NIST
Inp	1255.00		NIST
Inp	1250.00		NIST
Inp	1250.00		NIST
Inp	1224.00		NIST
Inp	1250.00		NIST
Inp	1258.00		NIST
Inp	1242.00		NIST
Inp	1234.00		NIST
Inp	1240.00		NIST
Inp	1211.00		NIST
Inp	1224.00		NIST
Inp	1218.00		NIST
Inp	1263.00		NIST
Inp	1213.00		NIST
Inp	1263.00		NIST
Inp	1234.00		NIST
Inp	1238.00		NIST
Inp	1240.00		NIST
Inp	1246.00		NIST
Inp	1220.00		NIST
Inp	1262.00		NIST
Inp	1218.00		NIST
Inp	1242.00		NIST
Inp	1206.00		NIST
Inp	1250.00		NIST
Inp	1210.00		NIST
Ip	[1966.00; 2058.00]
Ip	2014.00		NIST
Ip	1980.00		NIST
Ip	1988.00		NIST
Ip	2011.00		NIST
Ip	1988.00		NIST
Ip	1998.00		NIST
Ip	2038.00		NIST
Ip	2009.00		NIST
Ip	2055.00		NIST
Ip	2032.00		NIST
Ip	2035.00		NIST
Ip	2023.00		NIST
Ip	2016.00		NIST
Ip	2027.00		NIST
Ip	1980.00		NIST
Ip	2006.80		NIST
Ip	2007.30		NIST
Ip	2045.00		NIST
Ip	1980.00		NIST
Ip	2003.00		NIST
Ip	2000.00		NIST
Ip	2049.00		NIST
Ip	2032.00		NIST
Ip	2038.00		NIST
Ip	1966.00		NIST
Ip	2015.00		NIST
Ip	1990.00		NIST
Ip	2009.00		NIST
Ip	2040.00		NIST
Ip	1982.00		NIST
Ip	2019.00		NIST
Ip	2052.00		NIST
Ip	1980.00		NIST
Ip	2058.00		NIST
Ip	1986.00		NIST
Ip	2011.00		NIST
Ip	2019.00		NIST
Ip	1982.00		NIST
Ip	2048.00		NIST
Ip	2053.00		NIST
Ip	2030.00		NIST
Ip	2000.00		NIST
Ip	2014.00		NIST
Ip	1982.00		NIST
Ip	2058.00		NIST
Ip	2048.00		NIST
Ip	1982.00		NIST
Ip	1998.00		NIST
Ip	2035.00		NIST
Ip	2006.80		NIST
Ip	2045.00		NIST
Tboil	[520.15; 521.20]	K
Tboil	521.20	K	NIST
Tboil	521.00	K	NIST
Tboil	521.15 ± 0.50	K	NIST
Tboil	520.15 ± 3.00	K	NIST
Tboil	521.15 ± 2.00	K	NIST
Tc	732.54	K	Relay (1.0) Calculated Property
Tfus	[273.12; 273.65]	K
Tfus	273.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	273.40	K	Aq. Solubility Prediction
Tfus	273.12 ± 0.40	K	NIST

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
η	[0.0022320; 0.0037060]	Pa×s	[298.15; 318.15]
η	0.0037060	Pa×s	298.15	Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
η	0.0028300	Pa×s	308.15	Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
η	0.0022320	Pa×s	318.15	Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
ΔvapH	[57.10; 58.40]	kJ/mol	[433.50; 434.50]
ΔvapH	57.10	kJ/mol	433.50	NIST
ΔvapH	58.40	kJ/mol	434.50	NIST
γ	[0.09; 0.10]	N/m	[303.15; 323.15]
γ	0.10	N/m	303.15	Thermophysical Properties of para-Anisaldehyde (1) + Chlorobenzene (2) at Temperatures of (303.15, 313.15, and 323.15) K and a Pressure of 0.1 MPa
γ	0.10	N/m	313.15	Thermophysical Properties of para-Anisaldehyde (1) + Chlorobenzene (2) at Temperatures of (303.15, 313.15, and 323.15) K and a Pressure of 0.1 MPa
γ	0.09	N/m	323.15	Thermophysical Properties of para-Anisaldehyde (1) + Chlorobenzene (2) at Temperatures of (303.15, 313.15, and 323.15) K and a Pressure of 0.1 MPa

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[140.80; 319.77]	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			1.29100e+01
Coefficient B			5.36720e-01
Coefficient C			-2.57560e-04
Coefficient D			2.77000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	140.80	J/mol×K	273.00	Calculated Property
Cp,gas	171.78	J/mol×K	353.78	Calculated Property
Cp,gas	199.78	J/mol×K	434.56	Calculated Property
Cp,gas	224.89	J/mol×K	515.33	Calculated Property
Cp,gas	247.20	J/mol×K	596.11	Calculated Property
Cp,gas	266.79	J/mol×K	676.89	Calculated Property
Cp,gas	283.76	J/mol×K	757.67	Calculated Property
Cp,gas	298.18	J/mol×K	838.44	Calculated Property
Cp,gas	310.16	J/mol×K	919.22	Calculated Property
Cp,gas	319.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[390.14; 552.01]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.59651e+01
Coefficient B			-5.38153e+03
Coefficient C			-4.68710e+01
Temperature range, min.			390.14
Temperature range, max.			552.01
Pvap	1.33	kPa	390.14	Calculated Property
Pvap	2.91	kPa	408.13	Calculated Property
Pvap	5.90	kPa	426.11	Calculated Property
Pvap	11.22	kPa	444.10	Calculated Property
Pvap	20.17	kPa	462.08	Calculated Property
Pvap	34.54	kPa	480.07	Calculated Property
Pvap	56.68	kPa	498.05	Calculated Property
Pvap	89.54	kPa	516.04	Calculated Property
Pvap	136.75	kPa	534.02	Calculated Property
Pvap	202.66	kPa	552.01	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.02]	N/m	[272.15; 521.15]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			7.32888e-02
Coefficient B			-1.04700e-04
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			272.15
Temperature range, max.			521.15
γ	0.04	N/m	272.15	Calculated Property
γ	0.04	N/m	299.82	Calculated Property
γ	0.04	N/m	327.48	Calculated Property
γ	0.04	N/m	355.15	Calculated Property
γ	0.03	N/m	382.82	Calculated Property
γ	0.03	N/m	410.48	Calculated Property
γ	0.03	N/m	438.15	Calculated Property
γ	0.02	N/m	465.82	Calculated Property
γ	0.02	N/m	493.48	Calculated Property
γ	0.02	N/m	521.15	Calculated Property

Similar Compounds

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

Mixtures

• Phenol, 2-methyl- + Benzaldehyde, 4-methoxy-
• Phenol, 3-methyl- + Benzaldehyde, 4-methoxy-
• PHENOL, 4-METHYL- + Benzaldehyde, 4-methoxy-
• 2-Propenenitrile + Benzaldehyde, 4-methoxy-
• Benzene, chloro- + Benzaldehyde, 4-methoxy-

Sources

• 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).
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• Cheméo Relay (1.0)
• Crippen Method
• Excess parameters of binary mixtures of anisaldehyde with o-cresol, m-cresol and p-cresol at T = (303.15, 308.15, 313.15, and 318.15) K
• Henry s Law Constants of Some Aromatic Aldehydes and Ketones Measured by an Internal Standard Method
• Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
• Thermophysical Properties of para-Anisaldehyde (1) + Chlorobenzene (2) at Temperatures of (303.15, 313.15, and 323.15) K and a Pressure of 0.1 MPa
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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