Chemical Properties of Benzoic acid, 3,4,5-trimethoxy-, methyl ester (CAS 1916-07-0)

InChI

InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3

InChI Key

KACHFMOHOPLTNX-UHFFFAOYSA-N

Formula

C11H14O5

SMILES

COC(=O)c1cc(OC)c(OC)c(OC)c1

Molecular Weight¹

226.23

CAS

1916-07-0

Other Names

• 3,4,5-Trimethoxybenzoic acid, methyl ester
• Methyl 3,4,5-trimethoxybenzoate
• Methyl tri-O-methylgallate
• Trimethylgallic acid methyl ester

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-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
ω	0.7314		Relay (1.0) Calculated Property
ΔfH°gas	-722.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.05	kJ/mol	Joback Calculated Property
ΔvapH°	82.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
log10WS	-2.41		Relay (1.0) Calculated Property
logPoct/wat	1.499		Crippen Calculated Property
McVol	167.140	ml/mol	McGowan Calculated Property
Pc	2417.12	kPa	Joback Calculated Property
Inp	[1669.00; 1678.00]
Inp	1678.00		NIST
Inp	1669.00		NIST
Inp	1678.00		NIST
Inp	1669.00		NIST
Tboil	547.70	K	NIST
Tc	775.51	K	Relay (1.0) Calculated Property
Tfus	375.90	K	Relay (1.0) Calculated Property
Vc	0.633	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[251.78; 522.79]	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			1.03790e+02
Coefficient B			5.47080e-01
Coefficient C			2.29200e-05
Coefficient D			-1.51000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	251.78	J/mol×K	273.00	Calculated Property
Cp,gas	293.52	J/mol×K	353.78	Calculated Property
Cp,gas	333.46	J/mol×K	434.56	Calculated Property
Cp,gas	371.14	J/mol×K	515.33	Calculated Property
Cp,gas	406.07	J/mol×K	596.11	Calculated Property
Cp,gas	437.77	J/mol×K	676.89	Calculated Property
Cp,gas	465.77	J/mol×K	757.67	Calculated Property
Cp,gas	489.60	J/mol×K	838.44	Calculated Property
Cp,gas	508.76	J/mol×K	919.22	Calculated Property
Cp,gas	522.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006040; 0.0001125]	Pa×s	[386.73; 575.40]	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			-1.25365e+01
Coefficient B			1.98183e+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.			386.73
Temperature range, max.			575.40
η	0.0006040	Pa×s	386.73	Calculated Property
η	0.0004641	Pa×s	407.69	Calculated Property
η	0.0003659	Pa×s	428.66	Calculated Property
η	0.0002950	Pa×s	449.62	Calculated Property
η	0.0002424	Pa×s	470.58	Calculated Property
η	0.0002025	Pa×s	491.55	Calculated Property
η	0.0001717	Pa×s	512.51	Calculated Property
η	0.0001475	Pa×s	533.47	Calculated Property
η	0.0001282	Pa×s	554.43	Calculated Property
η	0.0001125	Pa×s	575.40	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3,4,5-trimethoxy-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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