Chemical Properties of 3-Isoquinolinecarbonitrile

InChI

InChI=1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H

InChI Key

GXXBVBVNGMCFIU-UHFFFAOYSA-N

Formula

C10H6N2

SMILES

N#Cc1cc2ccccc2cn1

Molecular Weight¹

154.17

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4572		Relay (1.0) Calculated Property
ΔfH°gas	356.61	kJ/mol	Relay (1.0) Calculated Property
IE	8.62	eV	Relay (1.0) Calculated Property
logPoct/wat	2.106		Crippen Calculated Property
McVol	119.900	ml/mol	McGowan Calculated Property
Pc	4325.98	kPa	Relay (1.0-beta) Calculated Property
Inp	[1560.00; 1560.00]
Inp	1560.00		NIST
Inp	1560.00		NIST
Tboil	577.93	K	Relay (1.0) Calculated Property
Tc	876.53	K	Relay (1.0) Calculated Property
Tfus	391.43	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, 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.

Similar Compounds

Find more compounds similar to 3-Isoquinolinecarbonitrile.

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
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.