Chemical Properties of 1H-Pyrazole, 3-methyl-

InChI

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

InChI Key

XKVUYEYANWFIJX-UHFFFAOYSA-N

Formula

C4H6N2

SMILES

Cc1cc[nH]n1

Molecular Weight¹

82.11

Other Names

• 3(5)-Methylpyrazole
• 3-Methyl-1H-pyrazole
• 3-methylpyrazole
• 5-Methylpyrazole
• Pyrazole, 3(or 5)-methyl-
• Pyrazole, 5-methyl-
• pyrazole, 3-methyl-

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	906.00	kJ/mol	NIST
BasG	874.20	kJ/mol	NIST
ΔfusH°	65.90	kJ/mol	Thermochemical studies of 3-methylpyrazole and 1,3,5-trimethylpyrazole
ΔvapH°	65.90 ± 2.00	kJ/mol	NIST
logPoct/wat	0.236		Crippen Calculated Property
McVol	67.720	ml/mol	McGowan Calculated Property
Inp	[930.00; 930.00]
Inp	930.00		NIST
Inp	930.00		NIST
Inp	930.00		NIST
Tboil	477.20	K	NIST

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[0.03; 0.19]	kPa	[306.30; 333.20]
Pvap	0.03	kPa	306.30	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	308.70	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.04	kPa	311.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.04	kPa	313.80	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.06	kPa	316.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.06	kPa	318.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.08	kPa	321.20	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	323.80	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.12	kPa	326.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.14	kPa	328.80	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.19	kPa	333.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods

Similar Compounds

Find more compounds similar to 1H-Pyrazole, 3-methyl-.

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
• Thermochemical studies of 3-methylpyrazole and 1,3,5-trimethylpyrazole
• 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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