Chemical Properties of Benzonitrile (CAS 100-47-0)

InChI

InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

InChI Key

JFDZBHWFFUWGJE-UHFFFAOYSA-N

Formula

C7H5N

SMILES

N#Cc1ccccc1

Molecular Weight¹

103.12

CAS

100-47-0

Other Names

• Benzene, cyano-
• Benzenenitrile
• Benzoic acid nitrile
• Cyanobenzene
• Fenylkyanid
• Phenyl cyanide
• UN 2224

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• T_flash,oc : Flash Point (Open Cup Method) (K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• c_sound,fluid : Speed of sound in fluid (m/s).
• γ : Surface Tension (N/m).
• 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3620		KDB
PAff	811.50	kJ/mol	NIST
BasG	780.90	kJ/mol	NIST
ΔcH°liquid	[-3632.30; -3632.30]	kJ/mol
ΔcH°liquid	-3632.30 ± 1.50	kJ/mol	NIST
ΔcH°liquid	-3632.30	kJ/mol	NIST
Cp,liquid	166.41	J/mol×K	Thermodynamics of mixtures involving some (benzene derivatives + benzonitrile)
μ	3.50	debye	KDB
EA	[0.26; 0.26]	eV
EA	0.26 ± 0.10	eV	NIST
EA	0.26 ± 0.02	eV	NIST
Tflash,oc	348.15	K	KDB
ΔfG°	261.00	kJ/mol	KDB
ΔfH°gas	[219.00; 219.00]	kJ/mol
ΔfH°gas	219.00	kJ/mol	KDB
ΔfH°gas	219.00	kJ/mol	NIST
ΔfH°gas	219.00	kJ/mol	NIST
ΔfH°liquid	[163.20; 163.20]	kJ/mol
ΔfH°liquid	163.20 ± 1.50	kJ/mol	NIST
ΔfH°liquid	163.20 ± 1.50	kJ/mol	NIST
ΔfusH°	9.43	kJ/mol	Joback Calculated Property
ΔvapH°	[55.48; 55.80]	kJ/mol
ΔvapH°	55.48	kJ/mol	NIST
ΔvapH°	55.80	kJ/mol	NIST
IE	[9.60; 10.13]	eV
IE	9.73 ± 0.01	eV	NIST
IE	9.73 ± 0.00	eV	NIST
IE	9.60	eV	NIST
IE	Outlier 10.13 ± 0.03	eV	NIST
IE	9.69	eV	NIST
IE	9.62	eV	NIST
IE	9.70	eV	NIST
IE	9.77	eV	NIST
IE	9.71 ± 0.01	eV	NIST
IE	9.79	eV	NIST
IE	9.80	eV	NIST
IE	9.71	eV	NIST
IE	9.71	eV	NIST
IE	9.70	eV	NIST
IE	9.72	eV	NIST
IE	9.70	eV	NIST
IE	Outlier 10.02	eV	NIST
log10WS	[-1.00; -1.00]
log10WS	-1.00		Aq. Solubility Prediction
log10WS	-1.00		Estimated Solubility
logPoct/wat	1.558		Crippen Calculated Property
McVol	87.110	ml/mol	McGowan Calculated Property
NFPA Fire	1		KDB
NFPA Health	1		KDB
NFPA Safety	1		KDB
Pc	[4210.00; 4220.00]	kPa
Pc	4210.00	kPa	KDB
Pc	4215.00 ± 4.00	kPa	NIST
Pc	4220.00 ± 101.32	kPa	NIST
Pc	4215.12 ± 151.99	kPa	NIST
Pc	4215.12 ± 151.99	kPa	NIST
ρc	313.18 ± 3.09	kg/m3	NIST
Inp	[150.10; 1003.00]
Inp	953.00		NIST
Inp	936.00		NIST
Inp	965.00		NIST
Inp	973.00		NIST
Inp	994.00		NIST
Inp	937.30		NIST
Inp	987.90		NIST
Inp	986.00		NIST
Inp	940.10		NIST
Inp	983.40		NIST
Inp	976.00		NIST
Inp	983.00		NIST
Inp	1003.00		NIST
Inp	981.00		NIST
Inp	956.00		NIST
Inp	947.00		NIST
Inp	951.00		NIST
Inp	954.00		NIST
Inp	962.00		NIST
Inp	970.00		NIST
Inp	948.00		NIST
Inp	989.00		NIST
Inp	989.90		NIST
Inp	985.00		NIST
Inp	982.00		NIST
Inp	993.00		NIST
Inp	994.00		NIST
Inp	984.00		NIST
Inp	984.00		NIST
Inp	965.00		NIST
Inp	988.00		NIST
Inp	951.00		NIST
Inp	981.00		NIST
Inp	965.00		NIST
Inp	992.00		NIST
Inp	992.00		NIST
Inp	943.00		NIST
Inp	965.00		NIST
Inp	943.00		NIST
Inp	958.00		NIST
Inp	987.00		NIST
Inp	965.00		NIST
Inp	955.00		NIST
Inp	Outlier 150.10		NIST
Inp	Outlier 150.40		NIST
Inp	1003.00		NIST
Inp	953.00		NIST
Inp	993.00		NIST
Inp	988.00		NIST
Inp	992.00		NIST
Inp	987.00		NIST
I	[1570.00; 1629.00]
I	1583.00		NIST
I	Outlier 1629.00		NIST
I	1591.00		NIST
I	1570.00		NIST
I	1614.00		NIST
I	1583.00		NIST
I	1583.00		NIST
I	1583.00		NIST
S°liquid	[209.10; 209.10]	J/mol×K
S°liquid	209.10	J/mol×K	NIST
S°liquid	209.10	J/mol×K	NIST
S°liquid	209.10	J/mol×K	NIST
Tboil	[461.90; 464.50]	K
Tboil	464.30	K	KDB
Tboil	462.70	K	NIST
Tboil	463.90	K	NIST
Tboil	464.00	K	NIST
Tboil	463.80	K	NIST
Tboil	464.15 ± 0.30	K	NIST
Tboil	463.85 ± 0.60	K	NIST
Tboil	Outlier 461.90 ± 1.00	K	NIST
Tboil	464.10 ± 0.60	K	NIST
Tboil	464.00 ± 0.40	K	NIST
Tboil	464.30 ± 0.70	K	NIST
Tboil	464.25 ± 0.30	K	NIST
Tboil	464.50 ± 0.30	K	NIST
Tboil	464.45 ± 0.30	K	NIST
Tboil	463.85 ± 0.50	K	NIST
Tc	[699.20; 705.25]	K
Tc	699.40	K	KDB
Tc	699.40 ± 1.00	K	NIST
Tc	699.20 ± 3.00	K	NIST
Tc	701.25 ± 2.50	K	NIST
Tc	699.35 ± 2.50	K	NIST
Tc	700.45 ± 2.50	K	NIST
Tc	Outlier 705.25 ± 2.50	K	NIST
Tfus	[259.15; 286.15]	K
Tfus	260.22	K	Aq. Solubility Prediction
Tfus	260.40	K	KDB
Tfus	260.00	K	NIST
Tfus	Outlier 286.15 ± 1.00	K	NIST
Tfus	259.15 ± 0.00	K	NIST
Tfus	260.28 ± 0.25	K	NIST
Tfus	260.40 ± 0.15	K	NIST
Tfus	259.35 ± 0.50	K	NIST
Tfus	259.35 ± 0.40	K	NIST
Tfus	260.05 ± 0.30	K	NIST
Ttriple	[260.33; 260.33]	K
Ttriple	260.33 ± 0.02	K	NIST
Ttriple	260.33 ± 0.02	K	NIST
Ttriple	260.33 ± 0.02	K	NIST
Vc	0.316	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[161.30; 206.96]	J/mol×K	[488.32; 724.27]
Cp,gas	161.30	J/mol×K	488.32	Joback Calculated Property
Cp,gas	170.44	J/mol×K	527.64	Joback Calculated Property
Cp,gas	178.93	J/mol×K	566.97	Joback Calculated Property
Cp,gas	186.79	J/mol×K	606.29	Joback Calculated Property
Cp,gas	194.06	J/mol×K	645.62	Joback Calculated Property
Cp,gas	200.77	J/mol×K	684.94	Joback Calculated Property
Cp,gas	206.96	J/mol×K	724.27	Joback Calculated Property
Cp,liquid	[161.10; 166.52]	J/mol×K	[298.15; 298.15]
Cp,liquid	161.10	J/mol×K	298.15	NIST
Cp,liquid	166.24	J/mol×K	298.15	NIST
Cp,liquid	165.20	J/mol×K	298.15	NIST
Cp,liquid	166.52	J/mol×K	298.15	NIST
Cp,liquid	165.20	J/mol×K	298.15	NIST
Cp,liquid	165.20	J/mol×K	298.15	NIST
η	[0.0010010; 0.0011710]	Pa×s	[298.15; 313.15]
η	0.0011710	Pa×s	298.15	Excess Molar Volumes and Deviations in Viscosity of Binary Mixtures of N,N-Dimethylformamide with Aniline and Benzonitrile at (298.15, 303.15, 308.15, and 313.15) K
η	0.0011260	Pa×s	303.15	Excess Molar Volumes and Deviations in Viscosity of Binary Mixtures of N,N-Dimethylformamide with Aniline and Benzonitrile at (298.15, 303.15, 308.15, and 313.15) K
η	0.0010680	Pa×s	308.15	Excess Molar Volumes and Deviations in Viscosity of Binary Mixtures of N,N-Dimethylformamide with Aniline and Benzonitrile at (298.15, 303.15, 308.15, and 313.15) K
η	0.0010010	Pa×s	313.15	Excess Molar Volumes and Deviations in Viscosity of Binary Mixtures of N,N-Dimethylformamide with Aniline and Benzonitrile at (298.15, 303.15, 308.15, and 313.15) K
ΔfusH	[10.98; 10.98]	kJ/mol	[260.30; 260.33]
ΔfusH	10.98	kJ/mol	260.30	NIST
ΔfusH	10.98	kJ/mol	260.30	NIST
ΔfusH	10.98	kJ/mol	260.33	NIST
ΔfusH	10.98	kJ/mol	260.33	NIST
ΔfusH	10.98	kJ/mol	260.33	NIST
ΔvapH	[47.45; 49.10]	kJ/mol	[382.50; 464.10]
ΔvapH	49.10	kJ/mol	382.50	NIST
ΔvapH	47.45	kJ/mol	464.10	KDB
n0	[1.52890; 1.53210]		[277.43; 284.13]
n0	1.53210		277.43	The measurements of coexistence curves and light scattering for {xC6H5CN + (1- x)CH3(CH2)6CH3} in the critical region
n0	1.53180		278.33	The measurements of coexistence curves and light scattering for {xC6H5CN + (1- x)CH3(CH2)6CH3} in the critical region
n0	1.53120		279.49	The measurements of coexistence curves and light scattering for {xC6H5CN + (1- x)CH3(CH2)6CH3} in the critical region
n0	1.53070		280.36	The measurements of coexistence curves and light scattering for {xC6H5CN + (1- x)CH3(CH2)6CH3} in the critical region
n0	1.53070		280.38	The measurements of coexistence curves and light scattering for {xC6H5CN + (1- x)CH3(CH2)6CH3} in the critical region
n0	1.53050		280.86	The measurements of coexistence curves and light scattering for {xC6H5CN + (1- x)CH3(CH2)6CH3} in the critical region
n0	1.52990		281.97	The measurements of coexistence curves and light scattering for {xC6H5CN + (1- x)CH3(CH2)6CH3} in the critical region
n0	1.52890		284.13	The measurements of coexistence curves and light scattering for {xC6H5CN + (1- x)CH3(CH2)6CH3} in the critical region
ρl	[977.90; 1013.99]	kg/m3	[283.15; 323.15]
ρl	1013.99	kg/m3	283.15	Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
ρl	1012.21	kg/m3	285.15	Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
ρl	1010.00	kg/m3	288.00	KDB
ρl	1009.55	kg/m3	288.15	Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
ρl	1005.12	kg/m3	293.15	Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
ρl	1000.60	kg/m3	298.15	Thermophysical and optical studies of molecular interactions in binary mixtures of diethyl carbonate with aromatic compounds at temperatures from 298.15 to 323.15 K
ρl	1000.69	kg/m3	298.15	Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
ρl	995.90	kg/m3	303.15	Thermophysical and optical studies of molecular interactions in binary mixtures of diethyl carbonate with aromatic compounds at temperatures from 298.15 to 323.15 K
ρl	996.26	kg/m3	303.15	Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
ρl	991.83	kg/m3	308.15	Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
ρl	991.40	kg/m3	308.15	Thermophysical and optical studies of molecular interactions in binary mixtures of diethyl carbonate with aromatic compounds at temperatures from 298.15 to 323.15 K
ρl	986.90	kg/m3	313.15	Thermophysical and optical studies of molecular interactions in binary mixtures of diethyl carbonate with aromatic compounds at temperatures from 298.15 to 323.15 K
ρl	987.40	kg/m3	313.15	Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
ρl	982.50	kg/m3	318.15	Thermophysical and optical studies of molecular interactions in binary mixtures of diethyl carbonate with aromatic compounds at temperatures from 298.15 to 323.15 K
ρl	982.96	kg/m3	318.15	Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
ρl	977.90	kg/m3	323.15	Thermophysical and optical studies of molecular interactions in binary mixtures of diethyl carbonate with aromatic compounds at temperatures from 298.15 to 323.15 K
ΔfusS	[42.16; 42.16]	J/mol×K	[260.33; 260.33]
ΔfusS	42.16	J/mol×K	260.33	NIST
ΔfusS	42.16	J/mol×K	260.33	NIST
ΔfusS	42.16	J/mol×K	260.33	NIST
csound,fluid	[1352.90; 1436.90]	m/s	[293.15; 318.15]
csound,fluid	1436.90	m/s	293.15	Densities, speeds of sound and excess properties of (benzonitrile + methyl methacrylate, or + ethyl methacrylate, or + n-butyl methacrylate) binary mixtures at temperatures from 293.15 K to 318.15 K
csound,fluid	1418.20	m/s	298.15	Densities, speeds of sound and excess properties of (benzonitrile + methyl methacrylate, or + ethyl methacrylate, or + n-butyl methacrylate) binary mixtures at temperatures from 293.15 K to 318.15 K
csound,fluid	1400.70	m/s	303.15	Densities, speeds of sound and excess properties of (benzonitrile + methyl methacrylate, or + ethyl methacrylate, or + n-butyl methacrylate) binary mixtures at temperatures from 293.15 K to 318.15 K
csound,fluid	1384.00	m/s	308.15	Densities, speeds of sound and excess properties of (benzonitrile + methyl methacrylate, or + ethyl methacrylate, or + n-butyl methacrylate) binary mixtures at temperatures from 293.15 K to 318.15 K
csound,fluid	1368.20	m/s	313.15	Densities, speeds of sound and excess properties of (benzonitrile + methyl methacrylate, or + ethyl methacrylate, or + n-butyl methacrylate) binary mixtures at temperatures from 293.15 K to 318.15 K
csound,fluid	1352.90	m/s	318.15	Densities, speeds of sound and excess properties of (benzonitrile + methyl methacrylate, or + ethyl methacrylate, or + n-butyl methacrylate) binary mixtures at temperatures from 293.15 K to 318.15 K
γ	0.04	N/m	293.20	KDB

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[341.12; 493.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49604e+01
Coefficient B			-4.30561e+03
Coefficient C			-4.76780e+01
Temperature range, min.			341.12
Temperature range, max.			493.91
Pvap	1.33	kPa	341.12	Calculated Property
Pvap	2.97	kPa	358.10	Calculated Property
Pvap	6.11	kPa	375.07	Calculated Property
Pvap	11.68	kPa	392.05	Calculated Property
Pvap	21.01	kPa	409.03	Calculated Property
Pvap	35.86	kPa	426.00	Calculated Property
Pvap	58.46	kPa	442.98	Calculated Property
Pvap	91.55	kPa	459.96	Calculated Property
Pvap	138.37	kPa	476.93	Calculated Property
Pvap	202.66	kPa	493.91	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile.

Mixtures

• Benzonitrile + Ethylbenzene
• Benzonitrile + o-Xylene
• Benzonitrile + Benzene, 1,3-dimethyl-
• Benzonitrile + p-Xylene
• Benzonitrile + Mesitylene
• Benzene, (1-methylethyl)- + Benzonitrile
• Benzonitrile + Benzene, 1,2,4-trimethyl-
• Benzonitrile + Anisole
• Benzonitrile + Octane
• Benzonitrile + Nonane
• Diethyl carbonate + Benzonitrile
• Benzonitrile + Methyl methacrylate
• Benzonitrile + Methacrylic acid, ethyl ester
• Benzonitrile + n-Butyl methacrylate
• Benzonitrile + Formamide, N,N-dimethyl-
• Carbon dioxide + Benzonitrile + Ethanol
• Benzonitrile + Ethanol
• Benzonitrile + Acetone + Water
• Benzonitrile + Dimethyl Sulfoxide + Water
• Benzonitrile + Ethyl Acetate + Water

Find more mixtures with Benzonitrile.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermodynamics of mixtures involving some (benzene derivatives + benzonitrile)
• The measurements of coexistence curves and light scattering for {xC6H5CN + (1- x)CH3(CH2)6CH3} in the critical region
• Thermophysical and optical studies of molecular interactions in binary mixtures of diethyl carbonate with aromatic compounds at temperatures from 298.15 to 323.15 K
• Densities, speeds of sound and excess properties of (benzonitrile + methyl methacrylate, or + ethyl methacrylate, or + n-butyl methacrylate) binary mixtures at temperatures from 293.15 K to 318.15 K
• Excess Molar Volumes and Deviations in Viscosity of Binary Mixtures of N,N-Dimethylformamide with Aniline and Benzonitrile at (298.15, 303.15, 308.15, and 313.15) K
• Liquid-Liquid Equilibria of Water + Benzonitrile + Propanone, or + Dimethylsulfoxide
• Liquid-Liquid Equilibria for Water + Benzonitrile + Ethyl Acetate or + Butyl Acetate
• Measurements of Density and Heat Capacity for Binary Mixtures {x Benzonitrile + (1 -x) (Octane or Nonane)}
• Diffusion of Benzonitrile in CO2-Expanded Ethanol
• Liquid-Liquid Equilibria for Water + Benzonitrile + N-Methylacetamide, or + N,N-Dimethylacetamide
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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