Chemical Properties of 1H-Pyrazole, 1-ethyl- (CAS 2817-71-2)

InChI

InChI=1S/C5H8N2/c1-2-7-5-3-4-6-7/h3-5H,2H2,1H3

InChI Key

FLNMQGISZVYIIK-UHFFFAOYSA-N

Formula

C5H8N2

SMILES

CCn1cccn1

Molecular Weight¹

96.13

CAS

2817-71-2

Other Names

• 1-Ethylpyrazole

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	53.30 ± 2.40	kJ/mol	NIST
logPoct/wat	0.903		Crippen Calculated Property
McVol	81.810	ml/mol	McGowan Calculated Property
Inp	[809.00; 809.00]
Inp	809.00		NIST
Inp	809.00		NIST
Tboil	433.73	K	Relay (1.0) Calculated Property
Tfus	221.54	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[0.18; 2.19]	kPa	[275.20; 311.20]
Pvap	0.18	kPa	275.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.18	kPa	275.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.25	kPa	279.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.26	kPa	280.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.33	kPa	283.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.38	kPa	285.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.45	kPa	287.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.54	kPa	290.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.59	kPa	291.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.71	kPa	294.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.75	kPa	295.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.95	kPa	298.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.07	kPa	300.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.24	kPa	302.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.30	kPa	303.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.54	kPa	305.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.63	kPa	306.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	2.19	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

Similar Compounds

Find more compounds similar to 1H-Pyrazole, 1-ethyl-.

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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