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

• ω : Acentric Factor.
• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3929		Relay (1.0) Calculated Property
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
ΔfG°	282.94	kJ/mol	Relay (1.0-beta) Calculated Property
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
ΔvapH°	71.58	kJ/mol	Relay (1.0) Calculated Property
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
Pc	6369.58	kPa	Relay (1.0-beta) Calculated Property
Inp	1260.00		NIST
I	2556.00		NIST
Tboil	563.02	K	Relay (1.0) Calculated Property
Tc	840.19	K	Relay (1.0) Calculated Property
Tfus	419.30 ± 0.60	K	NIST
Vc	0.344	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 1H-Indazole.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.