Chemical Properties of Ethyl Vanillin (CAS 121-32-4)

InChI

InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

InChI Key

CBOQJANXLMLOSS-UHFFFAOYSA-N

Formula

C9H10O3

SMILES

CCOc1cc(C=O)ccc1O

Molecular Weight¹

166.17

CAS

121-32-4

Other Names

• 2-Ethoxy-4-formylphenol
• 3-Ethoxy-4-hydroxybenzadehyde (ethyl vanillin)
• 3-Ethoxy-4-hydroxybenzaldehyde
• 4-Hydroxy-3-ethoxybenzaldehyde
• Benzaldehyde, 3-ethoxy-4-hydroxy-
• Bourbonal
• Ethavan
• Ethovan
• Ethylprotal
• Ethylprotocatechualdehyde-3-ethyl ether
• Ethylprotocatechuic aldehyde
• NSC 1803
• Protocatechuic aldehyde 3-ethyl ether
• Protocatechuic aldehyde ethyl ether
• Quantrovanil
• Rhodiarome
• Vanbeenol
• Vanilal
• Vanillal
• Vanillin, ethyl-
• Vanirom

• 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 a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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 : 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
ΔfG°	-231.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-399.14	kJ/mol	Joback Calculated Property
ΔfusH°	25.34	kJ/mol	Influen...
ΔvapH°	60.71	kJ/mol	Joback Calculated Property
log10WS	-1.77		Aq. Sol...
logPoct/wat	1.603		Crippen Calculated Property
McVol	127.220	ml/mol	McGowan Calculated Property
Pc	4109.14	kPa	Joback Calculated Property
Inp	[1433.00; 1453.00]
Inp	Outlier 1433.00		NIST
Inp	1452.00		NIST
Inp	1446.00		NIST
Inp	1453.00		NIST
Inp	1448.00		NIST
Inp	1448.00		NIST
Inp	1448.00		NIST
I	[2414.00; 2514.00]
I	2514.00		NIST
I	2414.00		NIST
I	2514.00		NIST
Tboil	588.68	K	Joback Calculated Property
Tc	812.18	K	Joback Calculated Property
Tfus	[350.40; 352.98]	K
Tfus	350.40	K	Aq. Sol...
Tfus	352.98	K	Solid-l...
Tfus	351.00	K	Determi...
Vc	0.432	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[304.26; 359.35]	J/mol×K	[588.68; 812.18]
T(K) Ideal gas heat capacity (J/mol×K) 300 310 320 330 340 350 360 600 700 800
Cp,gas	304.26	J/mol×K	588.68	Joback Calculated Property
Cp,gas	314.95	J/mol×K	625.93	Joback Calculated Property
Cp,gas	324.97	J/mol×K	663.18	Joback Calculated Property
Cp,gas	334.37	J/mol×K	700.43	Joback Calculated Property
Cp,gas	343.20	J/mol×K	737.68	Joback Calculated Property
Cp,gas	351.51	J/mol×K	774.93	Joback Calculated Property
Cp,gas	359.35	J/mol×K	812.18	Joback Calculated Property
η	[0.0000432; 0.0008942]	Pa×s	[406.08; 588.68]
T(K) Dynamic viscosity (Pa×s) 0 2.00e-4 4.00e-4 6.00e-4 8.00e-4 450 500 550
η	0.0008942	Pa×s	406.08	Joback Calculated Property
η	0.0004525	Pa×s	436.51	Joback Calculated Property
η	0.0002502	Pa×s	466.95	Joback Calculated Property
η	0.0001488	Pa×s	497.38	Joback Calculated Property
η	0.0000939	Pa×s	527.81	Joback Calculated Property
η	0.0000623	Pa×s	558.25	Joback Calculated Property
η	0.0000432	Pa×s	588.68	Joback Calculated Property
ΔfusH	23.10	kJ/mol	349.80	NIST
ΔsubH	101.50	kJ/mol	317.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.57e-03; 3234.93]	kPa	[350.65; 748.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.75341e+02
Coefficient B			-1.86800e+04
Coefficient C			-2.20762e+01
Coefficient D			6.79415e-06
Temperature range, min.			350.65
Temperature range, max.			748.00
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 3000 3500 400 500 600 700
Pvap	1.57e-03	kPa	350.65	Calculated Property
Pvap	0.06	kPa	394.80	Calculated Property
Pvap	0.80	kPa	438.95	Calculated Property
Pvap	6.19	kPa	483.10	Calculated Property
Pvap	31.00	kPa	527.25	Calculated Property
Pvap	112.81	kPa	571.40	Calculated Property
Pvap	324.90	kPa	615.55	Calculated Property
Pvap	786.65	kPa	659.70	Calculated Property
Pvap	1673.79	kPa	703.85	Calculated Property
Pvap	3234.93	kPa	748.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethyl Vanillin.

Mixtures

• Carbon dioxide + Ethyl Vanillin
• Ethyl Vanillin + Methyl Alcohol
• Ethanol + Ethyl Vanillin
• 1-Propanol + Ethyl Vanillin
• Isopropyl Alcohol + Ethyl Vanillin
• Acetonitrile + Ethyl Vanillin
• Acetone + Ethyl Vanillin
• Ethyl Vanillin + Acetic acid, methyl ester
• Ethyl Vanillin + Ethyl Acetate
• Acetone + Ethyl Vanillin + Water
• Ethyl Vanillin + Methyl Alcohol + Water
• Ethanol + Ethyl Vanillin + Water
• Isopropyl Alcohol + Ethyl Vanillin + Water
• 1-Butanol + Ethyl Vanillin

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Influence of the aromatic ring substituents on phase equilibria of vanillins in binary systems with CO2
• Solid-liquid phase equilibrium and dissolution properties of ethyl vanillin in pure solvents
• Determination and Correlation of Ethyl Vanillin Solubility in Different Binary Solvents at Temperatures from 273.15 to 313.15 K
• Vapor-Liquid Equilibrium Behaviors of 3-Ethoxy-4-hydroxybenzaldehyde in Alcohol
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.