Chemical Properties of 1H-Benzimidazole (CAS 51-17-2)

InChI

InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)

InChI Key

HYZJCKYKOHLVJF-UHFFFAOYSA-N

Formula

C7H6N2

SMILES

c1ccc2[nH]cnc2c1

Molecular Weight¹

118.14

CAS

51-17-2

Other Names

• 1,3-Diazaindene
• 1,3-benzodiazole
• 3-azaindole
• Azindole
• BZI
• Benziminazole
• Benzoglyoxaline
• Benzoimidazole
• N,N'-Methenyl-o-phenylenediamine
• NSC 759
• benzimidazole
• o-Benzimidazole

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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).
• I : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	953.80	kJ/mol	NIST
BasG	920.50	kJ/mol	NIST
ΔcH°solid	[-3697.00; -3691.60]	kJ/mol
ΔcH°solid	-3691.60 ± 1.00	kJ/mol	NIST
ΔcH°solid	-3697.00	kJ/mol	NIST
ΔfH°gas	181.70 ± 1.40	kJ/mol	NIST
ΔfH°solid	79.50 ± 1.30	kJ/mol	NIST
ΔsubH°	[94.30; 107.00]	kJ/mol
ΔsubH°	94.30 ± 0.60	kJ/mol	NIST
ΔsubH°	102.20 ± 0.40	kJ/mol	NIST
ΔsubH°	102.20	kJ/mol	NIST
ΔsubH°	102.20 ± 0.40	kJ/mol	NIST
ΔsubH°	98.90 ± 0.40	kJ/mol	NIST
ΔsubH°	107.00	kJ/mol	NIST
IE	[8.00; 8.45]	eV
IE	8.00	eV	NIST
IE	8.00	eV	NIST
IE	8.45	eV	NIST
IE	8.44	eV	NIST
log10WS	-2.26		Crippen Calculated Property
logPoct/wat	1.081		Crippen Calculated Property
McVol	90.530	ml/mol	McGowan Calculated Property
I	[2039.00; 2039.00]
I	2039.00		NIST
I	2039.00		NIST
Tfus	[445.51; 445.51]	K
Tfus	445.51	K	Solubil...
Tfus	445.51	K	Solubil...

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	128.80	J/mol×K	298.15	NIST
ΔfusH	[19.25; 20.47]	kJ/mol	[443.20; 445.50]
ΔfusH	19.25	kJ/mol	443.20	NIST
ΔfusH	20.47	kJ/mol	445.50	NIST
ΔsubH	[90.20; 101.80]	kJ/mol	[349.50; 363.00]
ΔsubH	101.80 ± 0.40	kJ/mol	349.50	NIST
ΔsubH	90.20 ± 0.60	kJ/mol	363.00	NIST

Similar Compounds

Find more compounds similar to 1H-Benzimidazole.

Mixtures

• 1-Propanol + 1H-Benzimidazole
• 1H-Benzimidazole + 1-Butanol
• 2-Propanol, 2-methyl- + 1H-Benzimidazole
• 1H-Benzimidazole + 1-Hexanol
• 1H-Benzimidazole + Butane, 1-chloro-
• 1H-Benzimidazole + Methylene chloride
• 1H-Benzimidazole + Toluene
• 1H-Benzimidazole + Benzene, 1-methyl-2-nitro-

Sources

• Crippen Method
• Crippen Method
• Solubility of Benzimidazoles in Alcohols
• Solubility of Imidazoles, Benzimidazoles, and Phenylimidazoles in Dichloromethane, 1-Chlorobutane, Toluene, and 2-Nitrotoluene
• McGowan Method
• NIST Webbook

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