Chemical Properties of Benzyl nitrile (CAS 140-29-4)

InChI

InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI Key

SUSQOBVLVYHIEX-UHFFFAOYSA-N

Formula

C8H7N

SMILES

N#CCc1ccccc1

Molecular Weight¹

117.15

CAS

140-29-4

Other Names

• (Cyanomethyl)benzene
• .alpha.-cyanotoluene
• .alpha.-phenylacetonitrile
• .alpha.-tolunitrile
• .omega.-cyanotoluene
• 2-Phenylacetonitrile
• 2-Phenylethanenitrile
• Acetonitrile, phenyl-
• Benzeneacetonitrile
• Benzyl cyanide
• NSC 118418
• Phenacetonitrile
• Phenyl acetonitrile
• Phenyl acetyl nitrile
• Phenylacetonitrile
• Toluene, «alpha»-cyano-
• Toluene, «alpha»-cyano-
• UN 2470
• USAF KF-21
• benzylnitrile
• phenylethanenitrile
• «alpha»-Cyanotoluene
• «alpha»-Tolunitrile
• «omega»-Cyanotoluene
• «alpha»-Cyanotoluene
• «alpha»-Tolunitrile
• «omega»-Cyanotoluene

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• P_vap : Vapor 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_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.

Contents

1. Physical Properties
2. Temperature Dependent Properties
3. Datasets
4. Correlations
5. Similar Compounds
6. Mixtures
7. Sources

Physical Properties

Property	Value	Unit	Source
PAff	805.50	kJ/mol	NIST
BasG	774.80	kJ/mol	NIST
ΔfG°	262.07	kJ/mol	Joback Calculated Property
ΔfH°gas	192.96	kJ/mol	Joback Calculated Property
ΔfusH°	12.02	kJ/mol	Joback Calculated Property
ΔvapH°	60.50 ± 0.70	kJ/mol	NIST
IE	[9.32; 9.50]	eV
IE	9.39 ± 0.07	eV	NIST
IE	9.32 ± 0.05	eV	NIST
IE	9.34	eV	NIST
IE	9.50 ± 0.04	eV	NIST
IE	9.40 ± 0.05	eV	NIST
log10WS	-2.14		Crippen Calculated Property
logPoct/wat	1.753		Crippen Calculated Property
McVol	101.200	ml/mol	McGowan Calculated Property
Pc	3543.08	kPa	Joback Calculated Property
Inp	[1094.00; 1163.00]
Inp	1097.50		NIST
Inp	1097.00		NIST
Inp	1143.00		NIST
Inp	1160.00		NIST
Inp	1161.00		NIST
Inp	1140.00		NIST
Inp	1161.00		NIST
Inp	1137.00		NIST
Inp	1145.00		NIST
Inp	1148.00		NIST
Inp	1135.00		NIST
Inp	1103.00		NIST
Inp	1141.30		NIST
Inp	1122.00		NIST
Inp	1142.00		NIST
Inp	1144.00		NIST
Inp	1154.00		NIST
Inp	1143.00		NIST
Inp	1143.00		NIST
Inp	1112.00		NIST
Inp	1145.00		NIST
Inp	1144.00		NIST
Inp	1162.00		NIST
Inp	1149.00		NIST
Inp	1150.00		NIST
Inp	1098.00		NIST
Inp	1095.00		NIST
Inp	1163.00		NIST
Inp	1138.10		NIST
Inp	1104.00		NIST
Inp	1154.00		NIST
Inp	1095.00		NIST
Inp	1140.00		NIST
Inp	1150.00		NIST
Inp	1142.00		NIST
Inp	1111.00		NIST
Inp	1140.00		NIST
Inp	1150.00		NIST
Inp	1161.00		NIST
Inp	1137.00		NIST
Inp	1144.00		NIST
Inp	1108.00		NIST
Inp	1096.00		NIST
Inp	1094.00		NIST
Inp	1143.00		NIST
Inp	1160.00		NIST
Inp	1145.00		NIST
Inp	1140.00		NIST
Inp	1108.00		NIST
I	[1871.00; 1957.00]
I	1938.00		NIST
I	1941.00		NIST
I	1890.00		NIST
I	1893.00		NIST
I	1902.00		NIST
I	1893.00		NIST
I	1919.00		NIST
I	1927.00		NIST
I	1877.00		NIST
I	1901.00		NIST
I	1931.00		NIST
I	1947.00		NIST
I	1896.00		NIST
I	1946.00		NIST
I	1950.00		NIST
I	1910.00		NIST
I	1871.00		NIST
I	1871.00		NIST
I	1871.00		NIST
I	1920.00		NIST
I	1907.00		NIST
I	1893.00		NIST
I	1957.00		NIST
I	1947.00		NIST
I	1957.00		NIST
I	1907.00		NIST
Tboil	[501.20; 506.70]	K
Tboil	506.70	K	NIST
Tboil	505.60 ± 0.60	K	NIST
Tboil	506.00 ± 0.50	K	NIST
Tboil	506.67 ± 0.30	K	NIST
Tboil	506.65 ± 0.50	K	NIST
Tboil	Outlier 501.20 ± 3.00	K	NIST
Tboil	506.65 ± 1.00	K	NIST
Tc	742.87	K	Joback Calculated Property
Tfus	[250.71; 251.15]	K
Tfus	250.71 ± 0.30	K	NIST
Tfus	251.15 ± 0.20	K	NIST
Vc	0.402	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[201.73; 254.23]	J/mol×K	[511.20; 742.87]
Cp,gas	201.73	J/mol×K	511.20	Joback Calculated Property
Cp,gas	212.16	J/mol×K	549.81	Joback Calculated Property
Cp,gas	221.87	J/mol×K	588.42	Joback Calculated Property
Cp,gas	230.90	J/mol×K	627.04	Joback Calculated Property
Cp,gas	239.28	J/mol×K	665.65	Joback Calculated Property
Cp,gas	247.04	J/mol×K	704.26	Joback Calculated Property
Cp,gas	254.23	J/mol×K	742.87	Joback Calculated Property
η	[0.0014893; 0.0017613]	Pa×s	[303.15; 313.15]
η	0.0017613	Pa×s	303.15	Volumet...
η	0.0016021	Pa×s	308.15	Volumet...
η	0.0014893	Pa×s	313.15	Volumet...
ΔvapH	[54.80; 60.10]	kJ/mol	[305.50; 420.00]
ΔvapH	60.10 ± 0.70	kJ/mol	305.50	NIST
ΔvapH	54.80	kJ/mol	420.00	NIST
ρl	[999.50; 1008.83]	kg/m3	[303.15; 313.15]
ρl	1008.83	kg/m3	303.15	Excess ...
ρl	1008.80	kg/m3	303.15	Excess ...
ρl	1004.10	kg/m3	308.15	Excess ...
ρl	999.50	kg/m3	313.15	Excess ...

Datasets

1. Viscosity, Pa*s (1)
2. Mass density, kg/m3 (1)

Viscosity, Pa*s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Viscosity, Pa*s - Liquid
308.15	101.30	0.0016
Reference

Mass density, kg/m3

Fixed		Measured
Pressure, kPa - Liquid	Temperature, K - Liquid	Mass density, kg/m3 - Liquid
100.00	298.15	1012.89
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[375.15; 537.44]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.53354e+01
Coefficient B			-4.87262e+03
Coefficient C			-5.13390e+01
Temperature range, min.			375.15
Temperature range, max.			537.44
Pvap	1.33	kPa	375.15	Calculated Property
Pvap	2.95	kPa	393.18	Calculated Property
Pvap	6.02	kPa	411.21	Calculated Property
Pvap	11.49	kPa	429.25	Calculated Property
Pvap	20.67	kPa	447.28	Calculated Property
Pvap	35.34	kPa	465.31	Calculated Property
Pvap	57.76	kPa	483.34	Calculated Property
Pvap	90.76	kPa	501.38	Calculated Property
Pvap	137.73	kPa	519.41	Calculated Property
Pvap	202.65	kPa	537.44	Calculated Property
Pvap	[1.56e-03; 1.56e-03]	kPa	[273.15; 273.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient C			-1.15248e+00
Temperature range, min.			273.15
Temperature range, max.			273.15
Pvap	1.56e-03	kPa	273.15	Calculated Property
Pvap	1.56e-03	kPa	273.15	Calculated Property
Pvap	1.56e-03	kPa	273.15	Calculated Property
Pvap	1.56e-03	kPa	273.15	Calculated Property
Pvap	1.56e-03	kPa	273.15	Calculated Property
Pvap	1.56e-03	kPa	273.15	Calculated Property
Pvap	1.56e-03	kPa	273.15	Calculated Property
Pvap	1.56e-03	kPa	273.15	Calculated Property
Pvap	1.56e-03	kPa	273.15	Calculated Property
Pvap	1.56e-03	kPa	273.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzyl nitrile.

Mixtures

• Benzyl nitrile + Heptane
• Benzyl nitrile + Octane
• Benzyl nitrile + Nonane
• Cyclooctane + Benzyl nitrile
• Benzyl nitrile + Pentane, 2,2,4-trimethyl-
• 2-Butanone + Benzyl nitrile
• 3-Pentanone + Benzyl nitrile
• 2-Pentanone + Benzyl nitrile
• Methyl Isobutyl Ketone + Benzyl nitrile
• Benzyl nitrile + Ethyl Acetate
• Acetic acid, chloro-, ethyl ester + Benzyl nitrile
• Ethyl cyanoacetate + Benzyl nitrile
• Benzyl nitrile + Ethane, 1,2-dichloro-
• Ethane, 1,1,2-trichloro- + Benzyl nitrile
• Benzyl nitrile + Ethane, 1,1,2,2-tetrachloro-
• Trichloroethylene + Benzyl nitrile
• Tetrachloroethylene + Benzyl nitrile

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Thermodynamics of mixtures containing aromatic nitriles
• Volumetric and Transport Properties of Binary Liquid Mixtures of Aliphatic Ketones with Phenylacetonitrile at T = 308.15 K
• Volumetric and Transport Properties of Binary Liquid Mixtures of Phenylacetonitrile with Aliphatic Esters at Temperatures of (303.15 to 313.15) K
• Excess Molar Volumes and Sound Speed in (Phenylacetonitrile + 1,2-Dichloroethane), (Phenylacetonitrile + 1,1,2-Trichloroethane), (Phenylacetonitrile + 1,1,2,2-Tetrachloroethane), (Phenylacetonitrile + Trichloroethene), and (Phenylacetonitrile + Tetrachloroethene) at Temperatures of (303.15, 308.15, and 313.15) K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.