Chemical Properties of [1,1'-Biphenyl]-4-carbonitrile, 4-(pentyloxy)-

InChI

InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3

InChI Key

RDISTOCQRJJICR-UHFFFAOYSA-N

Formula

C18H19NO

SMILES

CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1

Molecular Weight¹

265.36

Other Names

• 4'-(pentyloxy)[1,1'-biphenyl]-4-carbonitrile
• 4'-pentoxy-4-cyanobiphenyl
• [1,1'-Biphenyl]-4-carbonitrile, 4'-(pentyloxy)-

• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_fus(P) : Melting point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	32.37	kJ/mol	Joback Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
logPoct/wat	4.794		Crippen Calculated Property
McVol	224.210	ml/mol	McGowan Calculated Property
Tboil	674.25	K	Relay (1.0) Calculated Property
Tfus	[321.00; 321.15]	K
Tfus	321.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	321.00 ± 1.00	K	NIST
Ttriple	339.75	K	Anchoring transition driven by short range ordering in calamitic-discotic composites

Cheméo can also estimate 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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tfus(P)	[326.84; 330.08]	K	[399.00; 10005.00]
Tfus(P)	326.84	K	399.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	327.21	K	1399.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	327.52	K	2400.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	327.72	K	3001.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	327.86	K	3400.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	328.20	K	4401.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	328.54	K	5401.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	328.84	K	6402.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	329.23	K	7403.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	329.55	K	8403.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	329.86	K	9405.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
Tfus(P)	330.08	K	10005.00	Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[294.70; 699.81]	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			-1.01860e+01
Coefficient B			1.30862e+00
Coefficient C			-7.41720e-04
Coefficient D			1.43100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	294.70	J/mol×K	273.00	Calculated Property
Cp,gas	366.28	J/mol×K	353.78	Calculated Property
Cp,gas	430.16	J/mol×K	434.56	Calculated Property
Cp,gas	486.80	J/mol×K	515.33	Calculated Property
Cp,gas	536.64	J/mol×K	596.11	Calculated Property
Cp,gas	580.14	J/mol×K	676.89	Calculated Property
Cp,gas	617.76	J/mol×K	757.67	Calculated Property
Cp,gas	649.94	J/mol×K	838.44	Calculated Property
Cp,gas	677.14	J/mol×K	919.22	Calculated Property
Cp,gas	699.81	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to [1,1'-Biphenyl]-4-carbonitrile, 4-(pentyloxy)-.

Mixtures

• Carbon dioxide + [1,1'-Biphenyl]-4-carbonitrile, 4-(pentyloxy)-

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)
• 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
• Phase behaviour of the system 4'-pentyloxy-4-cyanobiphenyl + CO2
• Anchoring transition driven by short range ordering in calamitic-discotic composites
• Joback Method
• McGowan Method
• NIST Webbook

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