Chemical Properties of Isocyanobenzene-2,4,6-d3

InChI

InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H/i2D,5D,6D

InChI Key

RCIBIGQXGCBBCT-UJESMPABSA-N

Formula

C7H5N

SMILES

[2H]c1cc([2H])c([N+]#[C-])c([2H])c1

Molecular Weight¹

106.14

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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
Cp,gas	[161.30; 206.96]	J/mol×K	[488.32; 724.27]
Cp,gas	161.30	J/mol×K	488.32	Joback Calculated Property
Cp,gas	170.44	J/mol×K	527.64	Joback Calculated Property
Cp,gas	178.93	J/mol×K	566.97	Joback Calculated Property
Cp,gas	186.79	J/mol×K	606.29	Joback Calculated Property
Cp,gas	194.06	J/mol×K	645.62	Joback Calculated Property
Cp,gas	200.77	J/mol×K	684.94	Joback Calculated Property
Cp,gas	206.96	J/mol×K	724.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isocyanobenzene-2,4,6-d3.

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
• Joback Method
• McGowan Method
• NIST Webbook

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