Chemical Properties of Benzaldehyde, 4-hydroxy-3,5-dimethoxy- (CAS 134-96-3)

InChI

InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3

InChI Key

KCDXJAYRVLXPFO-UHFFFAOYSA-N

Formula

C9H10O4

SMILES

COc1cc(C=O)cc(OC)c1O

Molecular Weight¹

182.17

CAS

134-96-3

Other Names

• 3,5-Dimethoxy-4-hydroxybenzaldehyde
• 3,5-Dimethoxy-4-hydroxybenzene carbonal
• 4-Hydroksy-3,5-dwumetoksybenzaldehyd
• 4-Hydroxy-3,5-dimethoxybenzaldehyde
• 4-Hydroxy-3,5-dimethoxybenzaldehyde (syringaldehyde)
• 4-hydroxy-3,5-methoxybenzaldehyde
• Benzaldehyde, 3,5-dimethoxy-4-hydroxy-
• Cedar aldehyde
• Gallaldehyde 3,5-dimethyl ether
• NSC 41153
• Siringic aldehyde
• Syringa aldehyde
• Syringaldehyde
• Syringe aldehyde
• Syringic aldehyde
• Syringylaldehyde

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_p : 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
ΔfusH°	22.78	kJ/mol	Joback Calculated Property
ΔvapH°	87.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-1.38		Relay (1.0) Calculated Property
logPoct/wat	1.222		Crippen Calculated Property
McVol	133.090	ml/mol	McGowan Calculated Property
Inp	[289.60; 1670.30]
Inp	1652.00		NIST
Inp	1654.00		NIST
Inp	1617.00		NIST
Inp	1670.30		NIST
Inp	1662.00		NIST
Inp	1669.00		NIST
Inp	1667.00		NIST
Inp	1658.00		NIST
Inp	1643.00		NIST
Inp	1664.00		NIST
Inp	1670.00		NIST
Inp	Outlier 289.60		NIST
Inp	1670.30		NIST
Inp	Outlier 289.60		NIST
Ip	[2904.00; 2934.00]
Ip	2934.00		NIST
Ip	2930.00		NIST
Ip	2904.00		NIST
Ip	2934.00		NIST
Tboil	563.32	K	Relay (1.0) Calculated Property
Tfus	385.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[196.86; 409.24]	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			4.28800e+01
Coefficient B			6.63640e-01
Coefficient C			-3.90280e-04
Coefficient D			9.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.86	J/mol×K	273.00	Calculated Property
Cp,gas	232.93	J/mol×K	353.78	Calculated Property
Cp,gas	265.20	J/mol×K	434.56	Calculated Property
Cp,gas	293.96	J/mol×K	515.33	Calculated Property
Cp,gas	319.50	J/mol×K	596.11	Calculated Property
Cp,gas	342.12	J/mol×K	676.89	Calculated Property
Cp,gas	362.10	J/mol×K	757.67	Calculated Property
Cp,gas	379.76	J/mol×K	838.44	Calculated Property
Cp,gas	395.37	J/mol×K	919.22	Calculated Property
Cp,gas	409.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014760; 0.0000409]	Pa×s	[385.65; 586.56]	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			-1.69900e+01
Coefficient B			4.03837e+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.			385.65
Temperature range, max.			586.56
η	0.0014760	Pa×s	385.65	Calculated Property
η	0.0008322	Pa×s	407.97	Calculated Property
η	0.0004980	Pa×s	430.30	Calculated Property
η	0.0003135	Pa×s	452.62	Calculated Property
η	0.0002061	Pa×s	474.94	Calculated Property
η	0.0001407	Pa×s	497.27	Calculated Property
η	0.0000993	Pa×s	519.59	Calculated Property
η	0.0000721	Pa×s	541.91	Calculated Property
η	0.0000537	Pa×s	564.24	Calculated Property
η	0.0000409	Pa×s	586.56	Calculated Property

Similar Compounds

Find more compounds similar to Benzaldehyde, 4-hydroxy-3,5-dimethoxy-.

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).
• 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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