Chemical Properties of 4'-OCTYL-4-BIPHENYLCARBONITRILE

InChI

InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3

InChI Key

CSQPODPWWMOTIY-UHFFFAOYSA-N

Formula

C21H25N

SMILES

CCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1

Molecular Weight¹

291.44

Other Names

• 4'-octyl[1,1'-biphenyl]-4-carbonitrile
• [1,1'-Biphenyl]-4-carbonitrile, 4'-octyl-

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7981		Relay (1.0) Calculated Property
ΔfusH°	38.96	kJ/mol	Joback Calculated Property
ΔvapH°	114.39	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-7.58		Relay (1.0) Calculated Property
logPoct/wat	6.128		Crippen Calculated Property
McVol	260.610	ml/mol	McGowan Calculated Property
Pc	1449.04	kPa	Joback Calculated Property
Tboil	689.64	K	Relay (1.0) Calculated Property
Tc	917.47	K	Relay (1.0) Calculated Property
Tfus	[294.00; 294.15]	K
Tfus	294.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	294.00 ± 1.00	K	NIST
Ttriple	294.80 ± 0.50	K	NIST
Vc	0.971	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[342.94; 836.09]	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			-3.84130e+01
Coefficient B			1.65682e+00
Coefficient C			-1.01592e-03
Coefficient D			2.33600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	342.94	J/mol×K	273.00	Calculated Property
Cp,gas	430.93	J/mol×K	353.78	Calculated Property
Cp,gas	508.89	J/mol×K	434.56	Calculated Property
Cp,gas	577.57	J/mol×K	515.33	Calculated Property
Cp,gas	637.71	J/mol×K	596.11	Calculated Property
Cp,gas	690.05	J/mol×K	676.89	Calculated Property
Cp,gas	735.31	J/mol×K	757.67	Calculated Property
Cp,gas	774.25	J/mol×K	838.44	Calculated Property
Cp,gas	807.59	J/mol×K	919.22	Calculated Property
Cp,gas	836.09	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4'-OCTYL-4-BIPHENYLCARBONITRILE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• 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.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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