Chemical Properties of Benzenepropanenitrile (CAS 645-59-0)

InChI

InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2

InChI Key

ACRWYXSKEHUQDB-UHFFFAOYSA-N

Formula

C9H9N

SMILES

N#CCCc1ccccc1

Molecular Weight¹

131.17

CAS

645-59-0

Other Names

• (2-cyanoethyl)benzene
• 1-phenyl-2-cyanoethane
• 2-Phenylethyl cyanide
• 3-Phenylpropiononitrile
• 3-phenylpropanenitrile
• 3-phenylpropionitrile
• Benzenepropanitrile
• Benzenepropionitrile
• Hydrocinnamique nitrile
• Hydrocinnamonitrile
• NSC 16936
• Phenethyl cyanide
• Phenylpropionitrile
• «beta»-Phenyl propionitrile
• «beta»-Phenylethyl cyanide

• 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).
• 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	270.49	kJ/mol	Joback Calculated Property
ΔfH°gas	172.32	kJ/mol	Joback Calculated Property
ΔfusH°	14.61	kJ/mol	Joback Calculated Property
ΔvapH°	48.38	kJ/mol	Joback Calculated Property
log10WS	-2.56		Crippen Calculated Property
logPoct/wat	2.143		Crippen Calculated Property
McVol	115.290	ml/mol	McGowan Calculated Property
Pc	3170.40	kPa	Joback Calculated Property
Inp	[1183.00; 1250.00]
Inp	1244.00		NIST
Inp	1242.60		NIST
Inp	1186.00		NIST
Inp	1198.00		NIST
Inp	1230.00		NIST
Inp	1231.00		NIST
Inp	1183.00		NIST
Inp	1202.00		NIST
Inp	1250.00		NIST
Inp	1246.00		NIST
Inp	1188.00		NIST
Inp	1244.00		NIST
Inp	1186.00		NIST
I	[2041.00; 2048.00]
I	2048.00		NIST
I	2041.00		NIST
Tboil	534.20	K	NIST
Tc	761.51	K	Joback Calculated Property
Tfus	282.60	K	Joback Calculated Property
Vc	0.458	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[244.12; 302.65]	J/mol×K	[534.08; 761.51]
Cp,gas	244.12	J/mol×K	534.08	Joback Calculated Property
Cp,gas	255.68	J/mol×K	571.99	Joback Calculated Property
Cp,gas	266.47	J/mol×K	609.89	Joback Calculated Property
Cp,gas	276.52	J/mol×K	647.80	Joback Calculated Property
Cp,gas	285.87	J/mol×K	685.70	Joback Calculated Property
Cp,gas	294.57	J/mol×K	723.61	Joback Calculated Property
Cp,gas	302.65	J/mol×K	761.51	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	386.20	K	1.00	NIST

Datasets

Mass density, kg/m3

Fixed		Measured
Pressure, kPa - Liquid	Temperature, K - Liquid	Mass density, kg/m3 - Liquid
100.00	298.15	996.44
Reference

Similar Compounds

Find more compounds similar to Benzenepropanenitrile.

Mixtures

• Heptane + Benzenepropanenitrile
• Octane + Benzenepropanenitrile

Sources

• Crippen Method
• Crippen Method
• Thermodynamics of mixtures containing aromatic nitriles
• Joback Method
• McGowan Method
• NIST Webbook

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