Chemical Properties of Apocynin (CAS 498-02-2)

InChI

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

InChI Key

DFYRUELUNQRZTB-UHFFFAOYSA-N

Formula

C9H10O3

SMILES

COc1cc(C(C)=O)ccc1O

Molecular Weight¹

166.17

CAS

498-02-2

Other Names

• Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-
• Acetophenone, 4'-hydroxy-3'-methoxy-
• Acetoguaiacon
• Acetoguaiacone
• Acetovanillone
• Acetovanilone
• Acetovanyllon
• Apocynine
• 1-(4-Hydroxy-3-methoxyphenyl)ethanone
• 3-Methoxy-4-hydroxyacetophenone
• 4-Acetyl-2-methoxyphenol
• 4-Hydroxy-3-methoxyacetophenone
• 4-Hydroxy-3-methoxyphenyl methyl ketone
• 4'-Hydroxy-3'-methoxyacetophenone
• 3-Metoksy-4-hydroksyacetofenon
• 2-Methoxy-4-acetylphenol
• 3'-Methoxy-4'-hydroxyacetophenone
• 4-Acetylguaiacol
• 4-Hydroxy-3-methoxyphenyl methyl keton
• Phenol, 4-acetyl-2-methoxy
• NSC 209524
• 1-(4-Hydroxy-3-methoxyphenyl)-ethanone (acetovanillone)
• -Acetylguaiacol

• 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_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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	-440.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.29	kJ/mol	Joback Calculated Property
ΔvapH°	80.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
log10WS	-1.63		Relay (1.0) Calculated Property
logPoct/wat	1.603		Crippen Calculated Property
McVol	127.220	ml/mol	McGowan Calculated Property
Inp	[1447.00; 1539.00]
Inp	1503.00		NIST
Inp	1447.00		NIST
Inp	1480.00		NIST
Inp	1491.00		NIST
Inp	1496.00		NIST
Inp	1498.70		NIST
Inp	Outlier 1539.00		NIST
Inp	1498.00		NIST
Inp	Outlier 1539.00		NIST
Inp	1484.00		NIST
Inp	1497.00		NIST
Inp	1485.00		NIST
Inp	1487.00		NIST
Inp	1490.00		NIST
Inp	1491.00		NIST
Inp	1483.00		NIST
Inp	1482.00		NIST
Inp	1447.00		NIST
I	[2606.00; 2676.00]
I	2676.00		NIST
I	2620.00		NIST
I	2620.00		NIST
I	2667.00		NIST
I	2606.00		NIST
I	2664.00		NIST
I	2640.00		NIST
I	2638.00		NIST
I	2640.00		NIST
I	2667.00		NIST
I	2664.00		NIST
I	2664.00		NIST
I	2623.00		NIST
I	2637.00		NIST
I	2626.00		NIST
I	2640.00		NIST
I	2676.00		NIST
Tboil	570.70	K	NIST
Tfus	366.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[174.92; 392.02]	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			-9.60000e-01
Coefficient B			7.83840e-01
Coefficient C			-5.56620e-04
Coefficient D			1.65760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	174.92	J/mol×K	273.00	Calculated Property
Cp,gas	214.02	J/mol×K	353.78	Calculated Property
Cp,gas	248.15	J/mol×K	434.56	Calculated Property
Cp,gas	277.84	J/mol×K	515.33	Calculated Property
Cp,gas	303.61	J/mol×K	596.11	Calculated Property
Cp,gas	325.99	J/mol×K	676.89	Calculated Property
Cp,gas	345.49	J/mol×K	757.67	Calculated Property
Cp,gas	362.65	J/mol×K	838.44	Calculated Property
Cp,gas	377.98	J/mol×K	919.22	Calculated Property
Cp,gas	392.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007214; 0.0000470]	Pa×s	[414.01; 576.03]	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			-1.69470e+01
Coefficient B			4.02110e+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.			414.01
Temperature range, max.			576.03
η	0.0007214	Pa×s	414.01	Calculated Property
η	0.0004813	Pa×s	432.01	Calculated Property
η	0.0003316	Pa×s	450.02	Calculated Property
η	0.0002352	Pa×s	468.02	Calculated Property
η	0.0001711	Pa×s	486.02	Calculated Property
η	0.0001273	Pa×s	504.02	Calculated Property
η	0.0000967	Pa×s	522.03	Calculated Property
η	0.0000748	Pa×s	540.03	Calculated Property
η	0.0000588	Pa×s	558.03	Calculated Property
η	0.0000470	Pa×s	576.03	Calculated Property

Similar Compounds

Find more compounds similar to Apocynin.

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
• Joback Method
• McGowan Method
• NIST Webbook

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