Chemical Properties of 1H-Imidazole, 1-methyl- (CAS 616-47-7)

InChI

InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3

InChI Key

MCTWTZJPVLRJOU-UHFFFAOYSA-N

Formula

C4H6N2

SMILES

Cn1ccnc1

Molecular Weight¹

82.10

CAS

616-47-7

Other Names

• 1-Methyl-1H-imidazole
• 1-Methylimidazole
• Imidazole, 1-methyl-
• N-Methylimidazole

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• ε_r : Dielectric Constant (Relative permittivity).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	959.60	kJ/mol	NIST
BasG	927.70	kJ/mol	NIST
ΔfusH°	12.30	kJ/mol	Thermodynamic study of phase transitions of imidazoles and 1-methylimidazoles
ΔvapH°	57.05	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	NIST
logPoct/wat	0.420		Crippen Calculated Property
McVol	67.720	ml/mol	McGowan Calculated Property
Inp	[929.00; 929.00]
Inp	929.00		NIST
Inp	929.00		NIST
Inp	929.00		NIST
I	[1638.00; 1700.00]
I	1681.00		NIST
I	1638.00		NIST
I	1700.00		NIST
I	1681.00		NIST
I	1638.00		NIST
Tboil	[471.20; 471.60]	K
Tboil	471.60	K	Vapor-liquid equilibrium in the production of the ionic liquid, 1-hexyl-3-methylimidazolium bromide ([HMIm][Br]), in acetone
Tboil	471.20	K	NIST

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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
Pvap	101.33	kPa	471.60	Vapor-liquid equilibrium in the production of the ionic liquid, 1-hexyl-3-methylimidazolium bromide ([HMIm][Br]), in acetone
ρl	[1003.83; 1039.36]	kg/m3	[288.15; 328.15]
ρl	1039.36	kg/m3	288.15	Mass density, sound velocity, mixing enthalpy, 1H NMR, Ab initio calculations and intermolecular interactions in binary mixtures of N-methylimidazole + water, +methanol, +ethanol, +1-propanol, +2-propanol
ρl	1037.00	kg/m3	293.15	Towards understanding the effect of electrostatic interactions on the density of ionic liquids
ρl	1033.20	kg/m3	298.15	Towards understanding the effect of electrostatic interactions on the density of ionic liquids
ρl	1031.14	kg/m3	298.15	Determination of Infinite Dilution Partial Molar Excess Enthalpies and Volumes for Some Ionic Liquid Precursors in Water and Methanol Using Tandem Flow Mixing Calorimetry and Vibrating-Tube Densimetry
ρl	1030.52	kg/m3	298.15	Mass density, sound velocity, mixing enthalpy, 1H NMR, Ab initio calculations and intermolecular interactions in binary mixtures of N-methylimidazole + water, +methanol, +ethanol, +1-propanol, +2-propanol
ρl	1029.20	kg/m3	303.15	Towards understanding the effect of electrostatic interactions on the density of ionic liquids
ρl	1021.66	kg/m3	308.15	Mass density, sound velocity, mixing enthalpy, 1H NMR, Ab initio calculations and intermolecular interactions in binary mixtures of N-methylimidazole + water, +methanol, +ethanol, +1-propanol, +2-propanol
ρl	1025.00	kg/m3	308.15	Towards understanding the effect of electrostatic interactions on the density of ionic liquids
ρl	1020.70	kg/m3	313.15	Towards understanding the effect of electrostatic interactions on the density of ionic liquids
ρl	1015.50	kg/m3	318.15	Towards understanding the effect of electrostatic interactions on the density of ionic liquids
ρl	1012.76	kg/m3	318.15	Mass density, sound velocity, mixing enthalpy, 1H NMR, Ab initio calculations and intermolecular interactions in binary mixtures of N-methylimidazole + water, +methanol, +ethanol, +1-propanol, +2-propanol
ρl	1011.90	kg/m3	323.15	Towards understanding the effect of electrostatic interactions on the density of ionic liquids
ρl	1003.83	kg/m3	328.15	Mass density, sound velocity, mixing enthalpy, 1H NMR, Ab initio calculations and intermolecular interactions in binary mixtures of N-methylimidazole + water, +methanol, +ethanol, +1-propanol, +2-propanol

Datasets

Relative permittivity at zero frequency

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Relative permittivity at zero frequency - Liquid
298.00	94.77	39.78
Reference

Similar Compounds

Find more compounds similar to 1H-Imidazole, 1-methyl-.

Mixtures

• 1H-Imidazole, 1-methyl- + Pentane
• 1H-Imidazole, 1-methyl- + n-Hexane
• 1H-Imidazole, 1-methyl- + Cyclopentane
• 1H-Imidazole, 1-methyl- + Cyclohexane
• 1H-Imidazole, 1-methyl- + Benzene, hexyl-
• 1H-Imidazole, 1-methyl- + Di-n-propyl ether
• 1H-Imidazole, 1-methyl- + n-Butyl ether
• 1H-Imidazole, 1-methyl- + n-Amyl ether
• 1H-Imidazole, 1-methyl- + sodium chloride + Water
• 1H-Imidazole, 1-methyl- + Water
• 1H-Imidazole, 1-methyl- + Methyl Alcohol
• 1H-Imidazole, 1-methyl- + Ethanol
• 1H-Imidazole, 1-methyl- + 1-Propanol
• 1H-Imidazole, 1-methyl- + 2-Propanol
• 1H-Imidazole, 1-methyl- + Acetone
• 1H-Imidazole, 1-methyl- + Hydrogen sulfide
• 1H-Imidazole, 1-methyl- + Butane, 1-chloro- + Water
• 1H-Imidazole, 1-methyl- + Phosphoric acid, trimethyl ester
• 1H-Imidazole, 1-methyl- + Triethyl phosphate
• 1H-Imidazole, 1-methyl- + Carbon dioxide

Find more mixtures with 1H-Imidazole, 1-methyl-.

Sources

• 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
• Thermal Conductivities of Imidazolium-Based Ionic Liquid + CO2 Mixtures
• Experimental liquid liquid equilibria of 1-methylimidazole with hydrocarbons and ethers
• Towards understanding the effect of electrostatic interactions on the density of ionic liquids
• Limiting activity coefficients of 1-chlorobutane in water and in aqueous solutions of substances involved in synthesis of ionic liquids
• Vapor-liquid equilibrium in the production of the ionic liquid, 1-hexyl-3-methylimidazolium bromide ([HMIm][Br]), in acetone
• The hydrogen bonding analysis of water-1-methylimidazole mixtures studied by dielectric relaxation spectroscopy
• Experimental determination of enthalpy of 1-butyl-3-methylimidazolium iodide synthesis and prediction of enthalpies of formation for imidazolium ionic liquids
• Enthalpy of cooperative hydrogen bonding in complexes of tertiary amines with aliphatic alcohols: Calorimetric study
• Phase equilibrium in systems with ionic liquids: An example for the downstream process of the Biphasic Acid Scavenging utilizing Ionic Liquids (BASIL) process. Part I: Experimental data
• Thermodynamic study of phase transitions of imidazoles and 1-methylimidazoles
• A combined experimental and theoretical approach to the study of hydrogen bond interaction in the binary mixture of N-methylimidazole with water
• Mass density, sound velocity, mixing enthalpy, 1H NMR, Ab initio calculations and intermolecular interactions in binary mixtures of N-methylimidazole + water, +methanol, +ethanol, +1-propanol, +2-propanol
• Experimental and modelling investigation of H2S solubility in N-methylimidazole and gamma-butyrolactone
• Does Alkyl Chain Length Really Matter? Structure-Property Relationships in Thermochemistry of Ionic Liquids.
• Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation
• Thermodynamic of dissolution and hydrogen bond of the pyrrole, N-methylpyrrole with proton acceptors
• Liquid-Liquid Equilibrium in Systems with an Ionic Liquid: Experimental Data for an Example of the Biphasic Acid Scavenging Utilizing Ionic Liquids Process
• Influence of Typical Impurities on the Surface Tension Measurements of Binary Mixtures of Water and the Ionic Liquids 1-Butyl-3-Methylimidazolium Tetrafluoroborate and Chloride
• Determination of Infinite Dilution Partial Molar Excess Enthalpies and Volumes for Some Ionic Liquid Precursors in Water and Methanol Using Tandem Flow Mixing Calorimetry and Vibrating-Tube Densimetry
• Comparative Study of the Solubilities of SO2 in Five Low Volatile Organic Solvents (Sulfolane, Ethylene Glycol, Propylene Carbonate, N-Methylimidazole, and N-Methylpyrrolidone)
• Ternary Liquid-Liquid Equilibria Measurement for Benzene + Cyclohexane + N-Methylimidazole, or N-Ethylimidazole, or N-Methylimidazolium Dibutylphosphate at 298.2 K and Atmospheric Pressure
• Phase Behavior, Densities, and Isothermal Compressibility of Carbon Dioxide + 1-Bromobutane, Carbon Dioxide + 1-Chlorobutane, and Carbon Dioxide + 1-Methylimidazole
• McGowan Method
• NIST Webbook

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