Chemical Properties of 1,2,3-Trimethoxybenzene (CAS 634-36-6)

InChI

InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3

InChI Key

CRUILBNAQILVHZ-UHFFFAOYSA-N

Formula

C9H12O3

SMILES

COc1cccc(OC)c1OC

Molecular Weight¹

168.19

CAS

634-36-6

Other Names

• 1,2,3-Trimethoxybenzene (methylsyringol)
• Benzene, 1,2,3-trimethoxy-
• Methylsyringol
• Pyrogallol trimethyl ether
• Tri-O-methylpyrogallol

• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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_c : Critical Temperature (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	-356.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.89	kJ/mol	Joback Calculated Property
ΔsubH°	98.00 ± 0.30	kJ/mol	NIST
ΔvapH°	69.73	kJ/mol	Relay (1.0) Calculated Property
IE	8.20 ± 0.15	eV	NIST
log10WS	-1.79		Relay (1.0) Calculated Property
logPoct/wat	1.712		Crippen Calculated Property
McVol	131.520	ml/mol	McGowan Calculated Property
Inp	[1309.00; 1317.00]
Inp	1309.00		NIST
Inp	1315.10		NIST
Inp	1309.00		NIST
Inp	1317.00		NIST
Inp	1315.00		NIST
Inp	1317.00		NIST
Ip	[1955.00; 1987.00]
Ip	1955.00		NIST
Ip	1971.00		NIST
Ip	1987.00		NIST
Ip	1955.00		NIST
Ip	1971.00		NIST
Tboil	[514.15; 514.20]	K
Tboil	514.20	K	NIST
Tboil	514.15 ± 1.00	K	NIST
Tc	711.47	K	Relay (1.0) Calculated Property
Tfus	318.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[190.46; 414.54]	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			6.59000e+01
Coefficient B			4.71360e-01
Coefficient C			-2.99200e-05
Coefficient D			-9.28000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	190.46	J/mol×K	273.00	Calculated Property
Cp,gas	224.80	J/mol×K	353.78	Calculated Property
Cp,gas	257.47	J/mol×K	434.56	Calculated Property
Cp,gas	288.16	J/mol×K	515.33	Calculated Property
Cp,gas	316.59	J/mol×K	596.11	Calculated Property
Cp,gas	342.47	J/mol×K	676.89	Calculated Property
Cp,gas	365.50	J/mol×K	757.67	Calculated Property
Cp,gas	385.38	J/mol×K	838.44	Calculated Property
Cp,gas	401.82	J/mol×K	919.22	Calculated Property
Cp,gas	414.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007553; 0.0001430]	Pa×s	[318.15; 500.18]	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			-1.17619e+01
Coefficient B			1.45505e+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.			318.15
Temperature range, max.			500.18
η	0.0007553	Pa×s	318.15	Calculated Property
η	0.0005746	Pa×s	338.38	Calculated Property
η	0.0004509	Pa×s	358.60	Calculated Property
η	0.0003631	Pa×s	378.83	Calculated Property
η	0.0002988	Pa×s	399.05	Calculated Property
η	0.0002506	Pa×s	419.28	Calculated Property
η	0.0002136	Pa×s	439.50	Calculated Property
η	0.0001847	Pa×s	459.73	Calculated Property
η	0.0001616	Pa×s	479.96	Calculated Property
η	0.0001430	Pa×s	500.18	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,3-Trimethoxybenzene.

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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