Chemical Properties of 4-Cyanocyclohexene (CAS 100-45-8)

InChI

InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2

InChI Key

GYBNBQFUPDFFQX-UHFFFAOYSA-N

Formula

C7H9N

SMILES

N#CC1CC=CCC1

Molecular Weight¹

107.15

CAS

100-45-8

Other Names

• 1-Cyano-3-cyclohexene
• 3-Cyclohexene-1-carbonitrile
• 3-Cyclohexenecarbonitrile
• 3-Cyclohexenyl cyanide
• 3-Cyklohexenylkyanid
• 4-Cyano-1-cyclohexene
• 4-Cyanocyclohexene-1
• 4-Cyclohexenecarbonitrile
• Tetrahydrobenzonitrile

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[110.76; 310.72]	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			-4.43000e+01
Coefficient B			6.69700e-01
Coefficient C			-3.94280e-04
Coefficient D			7.96000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	110.76	J/mol×K	273.00	Calculated Property
Cp,gas	146.80	J/mol×K	353.78	Calculated Property
Cp,gas	178.80	J/mol×K	434.56	Calculated Property
Cp,gas	207.00	J/mol×K	515.33	Calculated Property
Cp,gas	231.67	J/mol×K	596.11	Calculated Property
Cp,gas	253.05	J/mol×K	676.89	Calculated Property
Cp,gas	271.39	J/mol×K	757.67	Calculated Property
Cp,gas	286.95	J/mol×K	838.44	Calculated Property
Cp,gas	299.98	J/mol×K	919.22	Calculated Property
Cp,gas	310.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Cyanocyclohexene.

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
• Joback 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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