Chemical Properties of Benzaldehyde, 3,4,5-trimethoxy- (CAS 86-81-7)

InChI

InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3

InChI Key

OPHQOIGEOHXOGX-UHFFFAOYSA-N

Formula

C10H12O4

SMILES

COc1cc(C=O)cc(OC)c1OC

Molecular Weight¹

196.20

CAS

86-81-7

Other Names

• 3,4,5-Trimethoxybenzaldehyde

• 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°	20.38	kJ/mol	Joback Calculated Property
ΔvapH°	79.18	kJ/mol	Relay (1.0) Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
log10WS	-1.71		Relay (1.0) Calculated Property
logPoct/wat	1.525		Crippen Calculated Property
McVol	147.180	ml/mol	McGowan Calculated Property
Inp	[1551.00; 1621.00]
Inp	1551.00		NIST
Inp	1608.00		NIST
Inp	1551.00		NIST
Inp	1621.00		NIST
Inp	1621.00		NIST
Inp	1608.00		NIST
Ip	2539.00		NIST
Tboil	564.85	K	Relay (1.0) Calculated Property
Tfus	348.15	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	[219.14; 453.87]	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			9.06900e+01
Coefficient B			4.81360e-01
Coefficient C			-1.02800e-05
Coefficient D			-1.07900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.14	J/mol×K	273.00	Calculated Property
Cp,gas	254.92	J/mol×K	353.78	Calculated Property
Cp,gas	289.07	J/mol×K	434.56	Calculated Property
Cp,gas	321.25	J/mol×K	515.33	Calculated Property
Cp,gas	351.12	J/mol×K	596.11	Calculated Property
Cp,gas	378.34	J/mol×K	676.89	Calculated Property
Cp,gas	402.57	J/mol×K	757.67	Calculated Property
Cp,gas	423.46	J/mol×K	838.44	Calculated Property
Cp,gas	440.67	J/mol×K	919.22	Calculated Property
Cp,gas	453.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010584; 0.0001735]	Pa×s	[348.15; 554.75]	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			-1.17069e+01
Coefficient B			1.69058e+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.			348.15
Temperature range, max.			554.75
η	0.0010584	Pa×s	348.15	Calculated Property
η	0.0007838	Pa×s	371.11	Calculated Property
η	0.0006011	Pa×s	394.06	Calculated Property
η	0.0004747	Pa×s	417.02	Calculated Property
η	0.0003842	Pa×s	439.97	Calculated Property
η	0.0003175	Pa×s	462.93	Calculated Property
η	0.0002672	Pa×s	485.88	Calculated Property
η	0.0002284	Pa×s	508.84	Calculated Property
η	0.0001979	Pa×s	531.80	Calculated Property
η	0.0001735	Pa×s	554.75	Calculated Property

Similar Compounds

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

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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