Chemical Properties of Benzeneacetonitrile, «alpha»-methyl- (CAS 1823-91-2)

InChI

InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3

InChI Key

NVAOLENBKNECGF-UHFFFAOYSA-N

Formula

C9H9N

SMILES

CC(C#N)c1ccccc1

Molecular Weight¹

131.17

CAS

1823-91-2

Other Names

• «alpha»-Cyanoethylbenzene
• Hydratroponitrile
• «alpha»-Methylbenzeneacetonitrile
• «alpha»-Methylbenzyl cyanide
• «alpha»-Phenylethyl cyanide
• 2-Phenylpropanenitrile
• «alpha»-Phenylpropionitrile
• 2-Phenylpropionitrile
• «alpha»-Methylphenylacetonitrile
• 2-Phenylpropyl nitrile
• 2-phenylpropiononitrile

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3937		Relay (1.0) Calculated Property
ΔfG°	268.05	kJ/mol	Joback Calculated Property
ΔfH°gas	167.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.09	kJ/mol	Joback Calculated Property
ΔvapH°	60.90 ± 0.70	kJ/mol	NIST
IE	9.62	eV	Relay (1.0) Calculated Property
log10WS	-2.38		Relay (1.0) Calculated Property
logPoct/wat	2.314		Crippen Calculated Property
McVol	115.290	ml/mol	McGowan Calculated Property
Pc	3199.16	kPa	Joback Calculated Property
Inp	1227.00		NIST
Ip	[2038.00; 2038.00]
Ip	2038.00		NIST
Ip	2038.00		NIST
Tboil	483.91	K	Relay (1.0) Calculated Property
Tc	724.83	K	Relay (1.0) Calculated Property
Tfus	269.61	K	Relay (1.0) Calculated Property
Vc	0.412	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[140.21; 342.14]	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			-2.38800e+01
Coefficient B			7.20620e-01
Coefficient C			-4.69200e-04
Coefficient D			1.14600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	140.21	J/mol×K	273.00	Calculated Property
Cp,gas	177.41	J/mol×K	353.78	Calculated Property
Cp,gas	210.07	J/mol×K	434.56	Calculated Property
Cp,gas	238.56	J/mol×K	515.33	Calculated Property
Cp,gas	263.24	J/mol×K	596.11	Calculated Property
Cp,gas	284.46	J/mol×K	676.89	Calculated Property
Cp,gas	302.61	J/mol×K	757.67	Calculated Property
Cp,gas	318.02	J/mol×K	838.44	Calculated Property
Cp,gas	331.08	J/mol×K	919.22	Calculated Property
Cp,gas	342.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetonitrile, «alpha»-methyl-.

Sources

• 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.
These property values are available through the Cheméo API. A free account gives you an access key.