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
• Benztriazole
• Cobratec 35G
• Cobratec 99
• Cobratec No. 99
• NCI-C03521
• NSC-3058
• U-6233
• benzotriazole

• 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_p : 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. Solubility Prediction
log10WS	-0.78		Estimated Solubility
logPoct/wat	0.476		Crippen Calculated Property
McVol	86.420	ml/mol	McGowan Calculated Property
Inp	1469.00		NIST
Ip	2629.00		NIST
Tfus	[371.15; 371.48]	K
Tfus	371.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	371.48	K	Aq. Solubility Prediction
Ttriple	369.26	K	Solution Thermodynamics of Benzotriazole in Different Pure Solvents

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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

Similar Compounds

Find more compounds similar to 1H-Benzotriazole.

Mixtures

• Acetone + 1H-Benzotriazole
• 1H-Benzotriazole + Methyl Alcohol
• Ethanol + 1H-Benzotriazole
• 2-Propanol + 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 + Acetic acid, propyl ester
• 1H-Benzotriazole + Ethane, 1,2-dichloro-
• Formamide, N,N-dimethyl- + 1H-Benzotriazole
• N,N-Dimethylacetamide + 1H-Benzotriazole

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, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K
• Solution Thermodynamics of Benzotriazole in Different Pure Solvents
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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