Chemical Properties of Fomepizole (CAS 7554-65-6)

InChI

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

InChI Key

RIKMMFOAQPJVMX-UHFFFAOYSA-N

Formula

C4H6N2

SMILES

Cc1cn[nH]c1

Molecular Weight¹

82.10

CAS

7554-65-6

Other Names

• 1H-Pyrazole, 4-methyl-
• 4-Methyl-1H-pyrazole
• 4-Methylpyrazol
• 4-Methylpyrazole
• 4-Mp
• Pyrazole, 4-methyl-

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	906.80	kJ/mol	NIST
BasG	873.40	kJ/mol	NIST
logPoct/wat	0.236		Crippen Calculated Property
McVol	67.720	ml/mol	McGowan Calculated Property
Inp	[941.00; 964.00]
Inp	964.00		NIST
Inp	941.00		NIST
I	[1929.00; 1929.00]
I	1929.00		NIST
I	1929.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[9.80e-03; 0.29]	kPa	[296.00; 340.60]
Pvap	9.80e-03	kPa	296.00	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.01	kPa	301.00	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.02	kPa	305.90	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.03	kPa	310.80	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.05	kPa	315.80	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.07	kPa	320.90	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.10	kPa	325.70	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.15	kPa	330.60	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.21	kPa	335.60	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.29	kPa	340.60	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[372.70; 477.70]	K	[0.80; 97.30]
Tboilr	372.70	K	0.80	NIST
Tboilr	477.70	K	97.30	NIST

Similar Compounds

Find more compounds similar to Fomepizole.

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
• Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
• McGowan Method
• NIST Webbook

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