Chemical Properties of 1-Piperidineacetonitrile, «alpha»-phenyl- (CAS 5766-79-0)

InChI

InChI=1S/C13H16N2/c14-11-13(12-7-3-1-4-8-12)15-9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-10H2

InChI Key

IXQJQHORYHYKBD-UHFFFAOYSA-N

Formula

C13H16N2

SMILES

N#CC(c1ccccc1)N1CCCCC1

Molecular Weight¹

200.28

CAS

5766-79-0

Other Names

• 1-(1-Cyanobenzyl)piperidine
• 1-(«alpha»-Cyanobenzyl)-piperidine
• 2-Phenyl-2-piperidinoacetonitrile
• Acetonitrile, 2-phenyl-2-piperidino-
• NSC 15446
• USAF A-2217
• «alpha»-(1-Piperidyl)-«alpha»-tolunitrile
• «alpha»-Phenyl-«alpha»-(1-piperidino)-acetonitril
• «alpha»-Tolunitrile-«alpha»-piperidino-

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-7499.50 ± 1.20	kJ/mol	NIST
ΔfH°gas	190.10 ± 1.80	kJ/mol	NIST
ΔfH°solid	97.20 ± 1.70	kJ/mol	NIST
ΔsubH°	[73.21; 92.90]	kJ/mol
ΔsubH°	73.21 ± 0.42	kJ/mol	NIST
ΔsubH°	92.90	kJ/mol	NIST
ΔvapH°	73.20 ± 0.40	kJ/mol	NIST
logPoct/wat	2.737		Crippen Calculated Property
McVol	170.770	ml/mol	McGowan Calculated Property
Tboil	574.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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

Similar Compounds

Find more compounds similar to 1-Piperidineacetonitrile, «alpha»-phenyl-.

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
• 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.
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