Chemical Properties of Benzene, 1,2-dimethoxy- (CAS 91-16-7)

InChI

InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3

InChI Key

ABDKAPXRBAPSQN-UHFFFAOYSA-N

Formula

C8H10O2

SMILES

COc1ccccc1OC

Molecular Weight¹

138.16

CAS

91-16-7

Other Names

• 1,2-Dimethoxybenzene (Veratrol)
• 1,2-Dimethoxybenzene (veratroI)
• 1,2-Dimethoxybenzene (veratrole)
• 1,2-dimethoxybenzene
• 2-Methoxyanisole
• Benzene, o-dimethoxy-
• Dimethylether pyrokatechinu
• Methylguaiacol
• NSC 16934
• O,O-Dimethyl catechol
• Orthodimethoxybenzene
• Pyrocatechol dimethyl ether
• Veratrol
• catechol dimethyl ether
• o-dimethoxybenzene
• veratrole

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ΔcH°liquid	-4286.90 ± 2.10	kJ/mol	NIST
ΔfH°gas	-217.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.50	kJ/mol	Joback Calculated Property
ΔvapH°	[66.90; 68.10]	kJ/mol
ΔvapH°	68.10 ± 1.40	kJ/mol	NIST
ΔvapH°	66.90	kJ/mol	NIST
IE	[7.80; 8.17]	eV
IE	7.80	eV	NIST
IE	7.80	eV	NIST
IE	7.80 ± 0.15	eV	NIST
IE	8.17	eV	NIST
IE	7.80	eV	NIST
log10WS	-1.31		Aq. Solubility Prediction
logPoct/wat	1.704		Crippen Calculated Property
McVol	111.560	ml/mol	McGowan Calculated Property
Pc	3443.98	kPa	Joback Calculated Property
Inp	[200.73; 1155.00]
Inp	1131.00		NIST
Inp	1114.00		NIST
Inp	1121.00		NIST
Inp	1128.00		NIST
Inp	1114.00		NIST
Inp	1127.00		NIST
Inp	1149.00		NIST
Inp	1148.00		NIST
Inp	1149.00		NIST
Inp	1148.00		NIST
Inp	1142.00		NIST
Inp	1111.20		NIST
Inp	1126.00		NIST
Inp	1117.00		NIST
Inp	1114.00		NIST
Inp	1153.80		NIST
Inp	1147.00		NIST
Inp	1147.00		NIST
Inp	1109.00		NIST
Inp	1143.00		NIST
Inp	1153.00		NIST
Inp	1110.00		NIST
Inp	1146.00		NIST
Inp	1143.00		NIST
Inp	1153.00		NIST
Inp	1153.00		NIST
Inp	1110.00		NIST
Inp	1111.00		NIST
Inp	1155.00		NIST
Inp	1109.00		NIST
Inp	1111.00		NIST
Inp	1111.00		NIST
Inp	1111.00		NIST
Inp	1112.00		NIST
Inp	1110.00		NIST
Inp	1150.00		NIST
Inp	1111.00		NIST
Inp	1151.00		NIST
Inp	1154.00		NIST
Inp	1150.00		NIST
Inp	1150.00		NIST
Inp	1109.00		NIST
Inp	1147.00		NIST
Inp	1146.00		NIST
Inp	1152.00		NIST
Inp	1151.00		NIST
Inp	Outlier 200.73		NIST
Inp	1149.00		NIST
Inp	1111.20		NIST
Inp	1109.00		NIST
Inp	1151.00		NIST
Inp	1147.00		NIST
Inp	1131.00		NIST
Inp	1127.00		NIST
Ip	[1699.00; 1753.00]
Ip	1699.00		NIST
Ip	1703.00		NIST
Ip	1718.00		NIST
Ip	Outlier 1752.00		NIST
Ip	Outlier 1753.00		NIST
Ip	1699.00		NIST
Ip	1706.00		NIST
Ip	1741.00		NIST
Ip	1731.00		NIST
Ip	1731.00		NIST
Ip	1704.00		NIST
Ip	1704.00		NIST
Ip	1721.00		NIST
Ip	1727.00		NIST
Ip	1716.00		NIST
Ip	1732.00		NIST
Ip	1699.00		NIST
Ip	1720.00		NIST
Ip	1737.00		NIST
Ip	1701.00		NIST
Ip	1717.00		NIST
Ip	1721.00		NIST
Ip	1740.00		NIST
Ip	1703.00		NIST
Ip	1715.00		NIST
Ip	1715.00		NIST
Ip	1706.00		NIST
Ip	1731.00		NIST
Ip	1727.00		NIST
Tboil	[299.95; 480.25]	K
Tboil	479.20	K	NIST
Tboil	480.00	K	NIST
Tboil	299.95 ± 0.40	K	NIST
Tboil	478.70 ± 0.50	K	NIST
Tboil	480.25 ± 1.00	K	NIST
Tc	673.99	K	Relay (1.0) Calculated Property
Tfus	[288.00; 296.00]	K
Tfus	295.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	292.98	K	Aq. Solubility Prediction
Tfus	Outlier 288.00	K	NIST
Tfus	295.65 ± 0.30	K	NIST
Tfus	295.65 ± 0.50	K	NIST
Tfus	296.00 ± 0.50	K	NIST

Cheméo can also estimate 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

Property	Value	Unit	Temperature (K)	Source
ΔvapH	52.70	kJ/mol	420.50	NIST
Pvap	[2.66; 37.20]	kPa	[373.15; 443.15]
Pvap	2.66	kPa	373.15	Isothermal Vapor-Liquid Equilibria for Binary Mixtures Composed of the Closely Boiling Compounds 1,2-Dimethoxybenzene and 2-Methoxyphenol with an Adducted Agent: tert-Butanol or Morpholine
Pvap	4.15	kPa	383.15	Isothermal Vapor-Liquid Equilibria for Binary Mixtures Composed of the Closely Boiling Compounds 1,2-Dimethoxybenzene and 2-Methoxyphenol with an Adducted Agent: tert-Butanol or Morpholine
Pvap	6.40	kPa	393.15	Isothermal Vapor-Liquid Equilibria for Binary Mixtures Composed of the Closely Boiling Compounds 1,2-Dimethoxybenzene and 2-Methoxyphenol with an Adducted Agent: tert-Butanol or Morpholine
Pvap	13.70	kPa	413.15	Isothermal Vapor-Liquid Equilibria for Binary Mixtures Composed of the Closely Boiling Compounds 1,2-Dimethoxybenzene and 2-Methoxyphenol with an Adducted Agent: tert-Butanol or Morpholine
Pvap	23.10	kPa	428.15	Isothermal Vapor-Liquid Equilibria for Binary Mixtures Composed of the Closely Boiling Compounds 1,2-Dimethoxybenzene and 2-Methoxyphenol with an Adducted Agent: tert-Butanol or Morpholine
Pvap	37.20	kPa	443.15	Isothermal Vapor-Liquid Equilibria for Binary Mixtures Composed of the Closely Boiling Compounds 1,2-Dimethoxybenzene and 2-Methoxyphenol with an Adducted Agent: tert-Butanol or Morpholine

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[151.29; 347.49]	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			2.70100e+01
Coefficient B			4.99040e-01
Coefficient C			-1.53560e-04
Coefficient D			-2.50000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	151.29	J/mol×K	273.00	Calculated Property
Cp,gas	183.23	J/mol×K	353.78	Calculated Property
Cp,gas	212.82	J/mol×K	434.56	Calculated Property
Cp,gas	239.98	J/mol×K	515.33	Calculated Property
Cp,gas	264.63	J/mol×K	596.11	Calculated Property
Cp,gas	286.69	J/mol×K	676.89	Calculated Property
Cp,gas	306.09	J/mol×K	757.67	Calculated Property
Cp,gas	322.74	J/mol×K	838.44	Calculated Property
Cp,gas	336.57	J/mol×K	919.22	Calculated Property
Cp,gas	347.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008286; 0.0001654]	Pa×s	[295.09; 467.35]	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			-1.14675e+01
Coefficient B			1.29006e+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.			295.09
Temperature range, max.			467.35
η	0.0008286	Pa×s	295.09	Calculated Property
η	0.0006349	Pa×s	314.23	Calculated Property
η	0.0005016	Pa×s	333.37	Calculated Property
η	0.0004065	Pa×s	352.51	Calculated Property
η	0.0003367	Pa×s	371.65	Calculated Property
η	0.0002841	Pa×s	390.79	Calculated Property
η	0.0002435	Pa×s	409.93	Calculated Property
η	0.0002116	Pa×s	429.07	Calculated Property
η	0.0001861	Pa×s	448.21	Calculated Property
η	0.0001654	Pa×s	467.35	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 0.02]	N/m	[295.65; 479.15]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			5.19362e-02
Coefficient B			-6.42000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			295.65
Temperature range, max.			479.15
γ	0.03	N/m	295.65	Calculated Property
γ	0.03	N/m	316.04	Calculated Property
γ	0.03	N/m	336.43	Calculated Property
γ	0.03	N/m	356.82	Calculated Property
γ	0.03	N/m	377.21	Calculated Property
γ	0.03	N/m	397.59	Calculated Property
γ	0.03	N/m	417.98	Calculated Property
γ	0.02	N/m	438.37	Calculated Property
γ	0.02	N/m	458.76	Calculated Property
γ	0.02	N/m	479.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,2-dimethoxy-.

Mixtures

• Phenol, 2-methoxy- + Benzene, 1,2-dimethoxy-
• 2-Propanol, 2-methyl- + Benzene, 1,2-dimethoxy-
• Benzene, 1,2-dimethoxy- + Morpholine
• Benzene, 1,2-dimethoxy- + Furfural + Water
• Benzene, 1,2-dimethoxy- + Formic acid + Water
• Benzene, 1,2-dimethoxy- + Water
• Pentanoic acid, 4-oxo- + Benzene, 1,2-dimethoxy- + Water

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).
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• Cheméo Relay (1.0)
• Crippen Method
• Liquid-Liquid Equilibria of Formic Acid and Furfural in a Biphasic Aqueous-Organic System: Optimization of Solvent and Amine Extractant
• Isothermal Vapor-Liquid Equilibria for Binary Mixtures Composed of the Closely Boiling Compounds 1,2-Dimethoxybenzene and 2-Methoxyphenol with an Adducted Agent: tert-Butanol or Morpholine
• Solute Partitioning Between 1-n-Butyl-3-methylimidazolium Trifluoromethanesulfonate Ionic Liquid and Supercritical CO2
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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