Chemical Properties of 1H-Indazole (CAS 271-44-3)

InChI

InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)

InChI Key

BAXOFTOLAUCFNW-UHFFFAOYSA-N

Formula

C7H6N2

SMILES

c1ccc2[nH]ncc2c1

Molecular Weight¹

118.14

CAS

271-44-3

Other Names

• 1,2-diazaindene
• 1H-benzopyrazole
• 2-Azaindole
• benzopyrazole
• indazole
• isoindazole

• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	900.80	kJ/mol	NIST
BasG	868.90	kJ/mol	NIST
ΔcH°solid	[-3778.60; -3764.00]	kJ/mol
ΔcH°solid	-3764.00 ± 0.90	kJ/mol	NIST
ΔcH°solid	-3778.60 ± 3.50	kJ/mol	NIST
ΔcH°solid	-3764.00	kJ/mol	NIST
ΔfH°gas	[243.00; 254.20]	kJ/mol
ΔfH°gas	243.00 ± 1.30	kJ/mol	NIST
ΔfH°gas	254.20 ± 4.60	kJ/mol	NIST
ΔfH°solid	[151.90; 166.50]	kJ/mol
ΔfH°solid	151.90 ± 1.30	kJ/mol	NIST
ΔfH°solid	166.50 ± 3.70	kJ/mol	NIST
ΔsubH°	[87.70; 97.10]	kJ/mol
ΔsubH°	91.10 ± 0.20	kJ/mol	NIST
ΔsubH°	91.10	kJ/mol	NIST
ΔsubH°	91.10 ± 0.20	kJ/mol	NIST
ΔsubH°	87.70	kJ/mol	NIST
ΔsubH°	97.10	kJ/mol	NIST
IE	[8.35; 8.35]	eV
IE	8.35	eV	NIST
IE	8.35	eV	NIST
log10WS	[-2.16; -2.16]
log10WS	-2.16		Aq. Solubility Prediction
log10WS	-2.16		Estimated Solubility
logPoct/wat	1.081		Crippen Calculated Property
McVol	90.530	ml/mol	McGowan Calculated Property
Inp	1260.00		NIST
I	2556.00		NIST
Tfus	419.30 ± 0.60	K	NIST

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

Property	Value	Unit	Temperature (K)	Source
Cp,solid	128.80	J/mol×K	298.15	NIST
ΔsubH	90.90 ± 0.20	kJ/mol	312.50	NIST
Psub	[6.90e-04; 0.03]	kPa	[323.30; 361.20]
Psub	6.90e-04	kPa	323.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	9.80e-04	kPa	326.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	1.52e-03	kPa	330.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	1.61e-03	kPa	331.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	2.72e-03	kPa	336.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	3.29e-03	kPa	338.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	4.43e-03	kPa	341.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	5.15e-03	kPa	343.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	5.24e-03	kPa	343.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	6.61e-03	kPa	345.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	7.23e-03	kPa	346.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	8.26e-03	kPa	348.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	0.01	kPa	350.30	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	0.01	kPa	353.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	0.02	kPa	356.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	0.02	kPa	358.20	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
Psub	0.03	kPa	361.20	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

Similar Compounds

Find more compounds similar to 1H-Indazole.

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

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