Chemical Properties of 1H-1,2,4-Triazole (CAS 288-88-0)

InChI

InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

InChI Key

NSPMIYGKQJPBQR-UHFFFAOYSA-N

Formula

C2H3N3

SMILES

c1nc[nH]n1

Molecular Weight¹

69.07

CAS

288-88-0

Other Names

• 1,2,4-1H-Triazole
• 1,2,4-Triazole
• 4H-1,2,4-triazole
• CGA-71019
• Pyrrodiazole
• s-Triazole

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	886.00	kJ/mol	NIST
BasG	855.90	kJ/mol	NIST
ΔcH°solid	[-1328.90; -1323.66]	kJ/mol
ΔcH°solid	-1324.40 ± 0.30	kJ/mol	NIST
ΔcH°solid	-1328.90 ± 1.20	kJ/mol	NIST
ΔcH°solid	-1323.66 ± 0.37	kJ/mol	NIST
ΔcH°solid	-1324.99 ± 0.90	kJ/mol	NIST
ΔcH°solid	-1325.00	kJ/mol	NIST
ΔfH°gas	[188.50; 193.70]	kJ/mol
ΔfH°gas	192.70 ± 0.80	kJ/mol	NIST
ΔfH°gas	193.70 ± 1.90	kJ/mol	NIST
ΔfH°gas	188.50	kJ/mol	NIST
ΔfH°gas	189.80	kJ/mol	NIST
ΔfH°solid	[107.89; 113.10]	kJ/mol
ΔfH°solid	108.70 ± 0.40	kJ/mol	NIST
ΔfH°solid	113.10 ± 1.40	kJ/mol	NIST
ΔfH°solid	107.89 ± 0.46	kJ/mol	NIST
ΔfH°solid	109.22 ± 0.94	kJ/mol	NIST
ΔsubH°	[80.60; 84.10]	kJ/mol
ΔsubH°	80.70 ± 0.50	kJ/mol	NIST
ΔsubH°	84.00 ± 0.70	kJ/mol	NIST
ΔsubH°	84.00	kJ/mol	NIST
ΔsubH°	84.00 ± 0.70	kJ/mol	NIST
ΔsubH°	80.60	kJ/mol	NIST
ΔsubH°	84.10	kJ/mol	NIST
IE	[9.80; 10.60]	eV
IE	9.80	eV	NIST
IE	10.10	eV	NIST
IE	10.60	eV	NIST
IE	10.00	eV	NIST
logPoct/wat	-0.677		Crippen Calculated Property
McVol	49.520	ml/mol	McGowan Calculated Property
Inp	[1116.00; 1116.00]
Inp	1116.00		NIST
Inp	1116.00		NIST
Tboil	[477.15; 533.20]	K
Tboil	533.20	K	NIST
Tboil	477.15 ± 1.50	K	NIST
Tfus	[295.15; 393.50]	K
Tfus	393.50 ± 0.40	K	NIST
Tfus	392.00 ± 0.50	K	NIST
Tfus	295.15 ± 1.50	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization 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
Cp,solid	78.70	J/mol×K	298.15	NIST
ΔfusH	[10.76; 16.10]	kJ/mol	[393.30; 393.50]
ΔfusH	10.76 ± 0.08	kJ/mol	393.30	NIST
ΔfusH	16.10	kJ/mol	393.50	NIST
ΔfusH	16.10	kJ/mol	393.50	NIST
ΔfusH	16.10	kJ/mol	393.50	NIST

Similar Compounds

Find more compounds similar to 1H-1,2,4-Triazole.

Mixtures

• 1H-1,2,4-Triazole + Ethanol
• 1-Propanol + 1H-1,2,4-Triazole
• 2-Propanol + 1H-1,2,4-Triazole
• Propylene Glycol + 1H-1,2,4-Triazole
• Ethyl formate + 1H-1,2,4-Triazole
• 1H-1,2,4-Triazole + Acetic acid, methyl ester
• 1H-1,2,4-Triazole + Ethyl Acetate
• 1H-1,2,4-Triazole + Acetic acid, butyl ester
• Choline chloride + 1H-1,2,4-Triazole
• Choline chloride + Nitric oxide + 1H-1,2,4-Triazole

Sources

• 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
• Calibration and test of an aneroid mini-bomb combustion calorimeter
• Calibration and testing of an isoperibolic micro-combustion calorimeter developed to measure the enthalpy of combustion of organic compounds containing C, H, O and N
• Solubilities and Thermodynamic Properties of CO2 in Four Azole-Based Deep Eutectic Solvents
• Efficient and Reversible Nitric Oxide Absorption by Low-Viscosity, Azole-Derived Deep Eutectic Solvents
• Solubility of 1H-1,2,4-Triazole in Ethanol, 1-Propanol, 2-Propanol, 1,2-Propanediol, Ethyl Formate, Methyl Acetate, Ethyl Acetate, and Butyl Acetate at (283 to 363) K
• McGowan Method
• NIST Webbook

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