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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[98.10; 238.42]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.03800e+01
Coefficient B			5.24700e-01
Coefficient C			-3.57200e-04
Coefficient D			9.13000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	98.10	J/mol×K	273.00	Calculated Property
Cp,gas	124.58	J/mol×K	353.78	Calculated Property
Cp,gas	147.67	J/mol×K	434.56	Calculated Property
Cp,gas	167.65	J/mol×K	515.33	Calculated Property
Cp,gas	184.81	J/mol×K	596.11	Calculated Property
Cp,gas	199.44	J/mol×K	676.89	Calculated Property
Cp,gas	211.82	J/mol×K	757.67	Calculated Property
Cp,gas	222.26	J/mol×K	838.44	Calculated Property
Cp,gas	231.03	J/mol×K	919.22	Calculated Property
Cp,gas	238.42	J/mol×K	1000.00	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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