Chemical Properties of Benzeneacetonitrile, .alpha.-(phenylmethylene)-

InChI

InChI=1S/C15H11N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-11H/b15-11+

InChI Key

VFOKYTYWXOYPOX-RVDMUPIBSA-N

Formula

C15H11N

SMILES

N#C/C(=C\c1ccccc1)c1ccccc1

Molecular Weight¹

205.26

Other Names

• 2,3-Diphenyl-2-propenenitrile
• 2,3-Diphenylacrilonitrile
• 2,3-Diphenylacrylonitrile
• Acrylonitrile, 2,3-diphenyl-
• Benzal-(benzyl-cyanid)
• Benzylidenephenylacetonitrile
• Cinnamonitrile, «alpha»-phenyl-
• F 2387
• NSC 12489
• NSC 2018
• Stilbene, «alpha»-cyano-
• USAF A-9789
• «alpha»,«beta»-Diphenyl-«alpha»-cyanoethylene
• «alpha»,«beta»-Diphenylacrylonitrile
• «alpha»-Cyanostilbene
• «alpha»-Phenylcinnamonitrile
• «alpha»-Stilbenecarbonitrile

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-7831.00; -7827.00]	kJ/mol
ΔcH°solid	-7831.00	kJ/mol	NIST
ΔcH°solid	-7827.00	kJ/mol	NIST
ΔfH°gas	411.51	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[352.00; 353.00]	kJ/mol
ΔfH°solid	353.00	kJ/mol	NIST
ΔfH°solid	352.00	kJ/mol	NIST
ΔfusH°	23.09	kJ/mol	Joback Calculated Property
ΔvapH°	75.85	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
logPoct/wat	3.751		Crippen Calculated Property
McVol	171.770	ml/mol	McGowan Calculated Property
Tboil	619.18	K	Relay (1.0) Calculated Property
Tfus	321.91	K	Relay (1.0) Calculated Property

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.70; 501.77]	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			-7.54300e+01
Coefficient B			1.22570e+00
Coefficient C			-9.09700e-04
Coefficient D			2.61200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.70	J/mol×K	273.00	Calculated Property
Cp,gas	255.90	J/mol×K	353.78	Calculated Property
Cp,gas	306.85	J/mol×K	434.56	Calculated Property
Cp,gas	350.37	J/mol×K	515.33	Calculated Property
Cp,gas	387.29	J/mol×K	596.11	Calculated Property
Cp,gas	418.44	J/mol×K	676.89	Calculated Property
Cp,gas	444.63	J/mol×K	757.67	Calculated Property
Cp,gas	466.70	J/mol×K	838.44	Calculated Property
Cp,gas	485.47	J/mol×K	919.22	Calculated Property
Cp,gas	501.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetonitrile, .alpha.-(phenylmethylene)-.

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.
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