Chemical Properties of Butanenitrile, 2-phenyl

InChI

InChI=1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3

InChI Key

IZPUPXNVRNBDSW-UHFFFAOYSA-N

Formula

C10H11N

SMILES

CCC(C#N)c1ccccc1

Molecular Weight¹

145.21

Other Names

• Benzeneacetonitrile, «alpha»-ethyl-
• DL-2-phenylbutyronitrile

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• IE : Ionization energy (eV).
• 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_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4228		Relay (1.0) Calculated Property
ΔfH°gas	146.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.68	kJ/mol	Joback Calculated Property
ΔvapH°	64.30 ± 0.60	kJ/mol	NIST
IE	9.41	eV	Relay (1.0) Calculated Property
logPoct/wat	2.704		Crippen Calculated Property
McVol	129.380	ml/mol	McGowan Calculated Property
Pc	2878.12	kPa	Joback Calculated Property
Inp	1304.00		NIST
Ip	[2129.00; 2129.00]
Ip	2129.00		NIST
Ip	2129.00		NIST
Tboil	504.52	K	Relay (1.0) Calculated Property
Tc	740.32	K	Relay (1.0) Calculated Property
Tfus	291.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[161.43; 393.73]	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			-2.47890e+01
Coefficient B			8.15620e-01
Coefficient C			-5.23600e-04
Coefficient D			1.26500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	161.43	J/mol×K	273.00	Calculated Property
Cp,gas	203.83	J/mol×K	353.78	Calculated Property
Cp,gas	241.15	J/mol×K	434.56	Calculated Property
Cp,gas	273.79	J/mol×K	515.33	Calculated Property
Cp,gas	302.15	J/mol×K	596.11	Calculated Property
Cp,gas	326.63	J/mol×K	676.89	Calculated Property
Cp,gas	347.62	J/mol×K	757.67	Calculated Property
Cp,gas	365.54	J/mol×K	838.44	Calculated Property
Cp,gas	380.78	J/mol×K	919.22	Calculated Property
Cp,gas	393.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Butanenitrile, 2-phenyl.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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