Chemical Properties of 1H-Benzotriazole (CAS 95-14-7)

InChI

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

InChI Key

QRUDEWIWKLJBPS-UHFFFAOYSA-N

Formula

C6H5N3

SMILES

c1ccc2[nH]nnc2c1

Molecular Weight¹

119.12

CAS

95-14-7

Other Names

• 1,2,3-1H-Benzotriazole
• 1,2,3-Benzotriazole
• 1,2,3-Benztriazole
• 1,2,3-Triaza-1H-indene
• 1,2,3-Triazaindene
• 1,2-Aminoazophenylene
• 1H-1,2,3-Benzotriazole
• 2,3-Diazaindole
• Azimidobenzene
• Aziminobenzene
• Benzene azimide
• Benzisotriazole
• Benzotriazole
• Benztriazole
• Cobratec 35G
• Cobratec 99
• Cobratec No. 99
• NCI-C03521
• NSC-3058
• U-6233

• 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).
• 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 : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-3325.60; -3312.20]	kJ/mol
ΔcH°solid	-3312.20 ± 0.80	kJ/mol	NIST
ΔcH°solid	-3315.00	kJ/mol	NIST
ΔcH°solid	-3325.60 ± 1.00	kJ/mol	NIST
ΔfH°gas	335.50 ± 1.30	kJ/mol	NIST
ΔfH°solid	[236.50; 250.00]	kJ/mol
ΔfH°solid	236.50 ± 1.20	kJ/mol	NIST
ΔfH°solid	250.00 ± 1.10	kJ/mol	NIST
ΔsubH°	[97.90; 99.00]	kJ/mol
ΔsubH°	98.20 ± 0.70	kJ/mol	NIST
ΔsubH°	99.00 ± 0.50	kJ/mol	NIST
ΔsubH°	99.00 ± 0.50	kJ/mol	NIST
ΔsubH°	97.90	kJ/mol	NIST
IE	9.20 ± 0.05	eV	NIST
log10WS	[-0.78; -0.78]
log10WS	-0.78		Aq. Sol...
log10WS	-0.78		Estimat...
logPoct/wat	0.476		Crippen Calculated Property
McVol	86.420	ml/mol	McGowan Calculated Property
Inp	1469.00		NIST
I	2629.00		NIST
Tfus	371.48	K	Aq. Sol...
Ttriple	369.26	K	Solutio...

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to 1H-Benzotriazole.

Mixtures

• Acetone + 1H-Benzotriazole
• 1H-Benzotriazole + Methyl Alcohol
• Ethanol + 1H-Benzotriazole
• Isopropyl Alcohol + 1H-Benzotriazole
• Acetonitrile + 1H-Benzotriazole
• 1H-Benzotriazole + Ethyl Acetate
• Methylene chloride + 1H-Benzotriazole
• 1H-Benzotriazole + Acetic acid, methyl ester
• Ethyl formate + 1H-Benzotriazole
• 1H-Benzotriazole + n-Propyl acetate
• 1H-Benzotriazole + Ethane, 1,2-dichloro-
• Formamide, N,N-dimethyl- + 1H-Benzotriazole
• N,N-Dimethylacetamide + 1H-Benzotriazole

Sources

• Crippen Method
• Solution Thermodynamics of Benzotriazole in Different Pure Solvents
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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