Chemical Properties of Methylacrylonitrile (CAS 126-98-7)

InChI

InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3

InChI Key

GYCMBHHDWRMZGG-UHFFFAOYSA-N

Formula

C4H5N

SMILES

C=C(C)C#N

Molecular Weight¹

67.09

CAS

126-98-7

Other Names

• .alpha.-methylacrylonitrile
• 1-Methyl-1-cyanoethylene
• 2-Cyano-1-propene
• 2-Cyanopropene-1
• 2-Methyl-2-propenenitrile
• 2-Methylacrylonitrile
• 2-cyanopropene
• 2-methylpropenenitrile
• 2-propenenitrile, 2-methyl-
• ALPHA-METHACRYLONITRILE
• CH2C(CH3)CN
• NSC 24145
• Propenenitrile, 2-methyl
• Rcra waste number U152
• USAF ST-40
• isopropene cyanide
• isopropenylnitrile
• methacrylonitrile
• «alpha»-Methacrylonitrile
• «alpha»-Methylacrylonitrile

• ω : Acentric Factor.
• 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).
• 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_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ_gas : Gas thermal conductivity (W/m×K).
• λ_liquid : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.2903; 0.3013]
ω	0.2903		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.3013		ChemSep v8.3 pure component data Compiled value
μ	3.69	debye	ChemSep v8.3 pure component data Compiled value
EA	0.01	eV	NIST
ΔfG°	164.00	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	98.03	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfusH°	5.03	kJ/mol	Joback Calculated Property
ΔvapH°	34.82	kJ/mol	Relay (1.0) Calculated Property
IE	[10.34; 10.37]	eV
IE	10.34	eV	NIST
IE	10.37 ± 0.02	eV	NIST
IE	10.37 ± 0.05	eV	NIST
log10WS	-0.57		Relay (1.0) Calculated Property
logPoct/wat	1.086		Crippen Calculated Property
McVol	64.300	ml/mol	McGowan Calculated Property
Pc	[3880.00; 3880.75]	kPa
Pc	3880.75	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3880.00	kPa	ChemSep v8.3 pure component data Compiled value
Ptriple	0.27	kPa	ChemSep v8.3 pure component data Compiled value
Inp	[560.00; 614.00]
Inp	611.00		NIST
Inp	614.00		NIST
Inp	574.90		NIST
Inp	560.00		NIST
Inp	560.00		NIST
Inp	575.00		NIST
Inp	575.00		NIST
Inp	575.00		NIST
Inp	611.00		NIST
Tboil	[363.00; 363.50]	K
Tboil	363.45	K	ChemSep v8.3 pure component data Compiled value
Tboil	363.00 ± 3.00	K	NIST
Tboil	363.50	K	NIST
Tc	[554.00; 554.00]	K
Tc	554.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	554.00	K	ChemSep v8.3 pure component data Compiled value
Tfus	[237.25; 237.35]	K
Tfus	237.25	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	237.35	K	ChemSep v8.3 pure component data Compiled value
Ttriple	237.35	K	ChemSep v8.3 pure component data Compiled value
UQi	2.71		ChemSep v8.3 pure component data Compiled value
URi	2.99		ChemSep v8.3 pure component data Compiled value
Vc	[0.265; 0.265]	m3/kmol
Vc	0.265	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.265	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.2230000		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	126.30	J/mol×K	298.15	NIST
ΔvapH	[35.40; 36.50]	kJ/mol	[296.00; 323.00]
ΔvapH	35.40	kJ/mol	296.00	NIST
ΔvapH	36.50	kJ/mol	323.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[81.49; 198.52]	J/mol×K	[237.35; 1600.10]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.86400e+01
Coefficient B			-6.64020e+02
Coefficient C			5.34424e+00
Coefficient D			3.94270e-05
Coefficient E			-4.90980e-08
Temperature range, min.			237.35
Temperature range, max.			1600.10
Cp,gas	81.49	J/mol×K	237.35	Calculated Property
Cp,gas	106.89	J/mol×K	388.77	Calculated Property
Cp,gas	130.32	J/mol×K	540.18	Calculated Property
Cp,gas	149.11	J/mol×K	691.60	Calculated Property
Cp,gas	163.74	J/mol×K	843.02	Calculated Property
Cp,gas	175.04	J/mol×K	994.43	Calculated Property
Cp,gas	183.70	J/mol×K	1145.85	Calculated Property
Cp,gas	190.26	J/mol×K	1297.27	Calculated Property
Cp,gas	195.10	J/mol×K	1448.68	Calculated Property
Cp,gas	198.52	J/mol×K	1600.10	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[149.59; 158.07]	J/mol×K	[298.15; 363.45]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			1.25060e+02
Coefficient B			1.69880e+02
Coefficient C			-7.63655e-01
Coefficient D			1.57070e-02
Coefficient E			-1.45020e-05
Temperature range, min.			298.15
Temperature range, max.			363.45
Cp,liquid	149.59	J/mol×K	298.15	Calculated Property
Cp,liquid	150.52	J/mol×K	305.41	Calculated Property
Cp,liquid	151.45	J/mol×K	312.66	Calculated Property
Cp,liquid	152.39	J/mol×K	319.92	Calculated Property
Cp,liquid	153.34	J/mol×K	327.17	Calculated Property
Cp,liquid	154.29	J/mol×K	334.43	Calculated Property
Cp,liquid	155.24	J/mol×K	341.68	Calculated Property
Cp,liquid	156.19	J/mol×K	348.94	Calculated Property
Cp,liquid	157.14	J/mol×K	356.19	Calculated Property
Cp,liquid	158.07	J/mol×K	363.45	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009212; 0.0001387]	Pa×s	[237.35; 400.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.49730e+01
Coefficient B			1.17450e+03
Coefficient C			5.72720e-01
Coefficient D			-1.73570e-06
Coefficient E			2.00000e+00
Temperature range, min.			237.35
Temperature range, max.			400.00
η	0.0009212	Pa×s	237.35	Calculated Property
η	0.0006665	Pa×s	255.42	Calculated Property
η	0.0005031	Pa×s	273.49	Calculated Property
η	0.0003929	Pa×s	291.57	Calculated Property
η	0.0003155	Pa×s	309.64	Calculated Property
η	0.0002591	Pa×s	327.71	Calculated Property
η	0.0002169	Pa×s	345.78	Calculated Property
η	0.0001845	Pa×s	363.86	Calculated Property
η	0.0001591	Pa×s	381.93	Calculated Property
η	0.0001387	Pa×s	400.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[35.36; 15.60]	kJ/mol	[237.35; 537.33]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			4.41030e+01
Coefficient B			5.63340e-01
Coefficient C			-5.15770e-01
Coefficient D			3.18520e-01
Coefficient E			-7.24030e-02
Critical temperature, Tc (K)			5.54000e+02
Temperature range, min.			237.35
Temperature range, max.			537.33
ΔvapH	35.36	kJ/mol	237.35	Calculated Property
ΔvapH	34.21	kJ/mol	270.68	Calculated Property
ΔvapH	33.01	kJ/mol	304.01	Calculated Property
ΔvapH	31.72	kJ/mol	337.34	Calculated Property
ΔvapH	30.31	kJ/mol	370.67	Calculated Property
ΔvapH	28.71	kJ/mol	404.01	Calculated Property
ΔvapH	26.83	kJ/mol	437.34	Calculated Property
ΔvapH	24.48	kJ/mol	470.67	Calculated Property
ΔvapH	21.27	kJ/mol	504.00	Calculated Property
ΔvapH	15.60	kJ/mol	537.33	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.27; 205.82]	kPa	[237.35; 388.44]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48730e+01
Coefficient B			-3.51409e+03
Coefficient C			-2.03170e+01
Temperature range, min.			237.35
Temperature range, max.			388.44
Pvap	0.27	kPa	237.35	Calculated Property
Pvap	0.86	kPa	254.14	Calculated Property
Pvap	2.34	kPa	270.93	Calculated Property
Pvap	5.65	kPa	287.71	Calculated Property
Pvap	12.27	kPa	304.50	Calculated Property
Pvap	24.46	kPa	321.29	Calculated Property
Pvap	45.33	kPa	338.08	Calculated Property
Pvap	78.96	kPa	354.86	Calculated Property
Pvap	130.43	kPa	371.65	Calculated Property
Pvap	205.82	kPa	388.44	Calculated Property
Pvap	[0.14; 3665.39]	kPa	[228.65; 554.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			4.91714e+01
Coefficient B			-5.34295e+03
Coefficient C			-5.15286e+00
Coefficient D			4.01101e-06
Coefficient E			2.00000e+00
Temperature range, min.			228.65
Temperature range, max.			554.00
Pvap	0.14	kPa	228.65	Calculated Property
Pvap	1.70	kPa	264.80	Calculated Property
Pvap	10.74	kPa	300.95	Calculated Property
Pvap	44.07	kPa	337.10	Calculated Property
Pvap	134.16	kPa	373.25	Calculated Property
Pvap	330.35	kPa	409.40	Calculated Property
Pvap	697.13	kPa	445.55	Calculated Property
Pvap	1312.10	kPa	481.70	Calculated Property
Pvap	2265.92	kPa	517.85	Calculated Property
Pvap	3665.39	kPa	554.00	Calculated Property
Pvap	[0.14; 100.36]	kPa	[228.70; 363.50]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41000e+01
Coefficient B			-3.11672e+03
Coefficient C			-3.51210e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			228.70
Temperature range, max.			363.50
Pvap	0.14	kPa	228.70	Calculated Property
Pvap	0.43	kPa	243.68	Calculated Property
Pvap	1.17	kPa	258.66	Calculated Property
Pvap	2.81	kPa	273.63	Calculated Property
Pvap	6.08	kPa	288.61	Calculated Property
Pvap	12.07	kPa	303.59	Calculated Property
Pvap	22.29	kPa	318.57	Calculated Property
Pvap	38.71	kPa	333.54	Calculated Property
Pvap	63.76	kPa	348.52	Calculated Property
Pvap	100.36	kPa	363.50	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[856.41; 421.32]	kg/m3	[237.35; 537.33]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			6.00697e+01
Coefficient B			2.37290e-01
Coefficient C			5.54000e+02
Coefficient D			2.96290e-01
Temperature range, min.			237.35
Temperature range, max.			537.33
ρl	856.41	kg/m3	237.35	Calculated Property
ρl	823.24	kg/m3	270.68	Calculated Property
ρl	788.64	kg/m3	304.01	Calculated Property
ρl	752.30	kg/m3	337.34	Calculated Property
ρl	713.76	kg/m3	370.67	Calculated Property
ρl	672.30	kg/m3	404.01	Calculated Property
ρl	626.80	kg/m3	437.34	Calculated Property
ρl	575.13	kg/m3	470.67	Calculated Property
ρl	512.52	kg/m3	504.00	Calculated Property
ρl	421.32	kg/m3	537.33	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 6.24e-04]	N/m	[237.35; 537.33]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-7.44630e-03
Coefficient B			1.79830e+02
Coefficient C			-4.48630e+00
Coefficient D			4.74550e-03
Coefficient E			-1.11450e-05
Temperature range, min.			237.35
Temperature range, max.			537.33
γ	0.03	N/m	237.35	Calculated Property
γ	0.03	N/m	270.68	Calculated Property
γ	0.02	N/m	304.01	Calculated Property
γ	0.02	N/m	337.34	Calculated Property
γ	0.02	N/m	370.67	Calculated Property
γ	0.01	N/m	404.01	Calculated Property
γ	0.01	N/m	437.34	Calculated Property
γ	0.01	N/m	470.67	Calculated Property
γ	0.00	N/m	504.00	Calculated Property
γ	6.24e-04	N/m	537.33	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.00; 0.10]	W/m×K	[237.35; 1000.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K
Coefficient A			1.00850e-03
Coefficient B			1.22820e+00
Coefficient C			4.99150e+04
Coefficient D			8.92140e-01
Temperature range, min.			237.35
Temperature range, max.			1000.00
λgas	0.00	W/m×K	237.35	Calculated Property
λgas	0.01	W/m×K	322.09	Calculated Property
λgas	0.01	W/m×K	406.83	Calculated Property
λgas	0.02	W/m×K	491.57	Calculated Property
λgas	0.03	W/m×K	576.31	Calculated Property
λgas	0.04	W/m×K	661.04	Calculated Property
λgas	0.05	W/m×K	745.78	Calculated Property
λgas	0.06	W/m×K	830.52	Calculated Property
λgas	0.08	W/m×K	915.26	Calculated Property
λgas	0.10	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.19; 0.10]	W/m×K	[237.35; 513.15]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K
Coefficient A			9.54790e-02
Coefficient B			1.98450e+03
Coefficient C			-2.33340e+01
Coefficient D			7.64970e-02
Coefficient E			-9.82150e-05
Temperature range, min.			237.35
Temperature range, max.			513.15
λliquid	0.19	W/m×K	237.35	Calculated Property
λliquid	0.18	W/m×K	267.99	Calculated Property
λliquid	0.17	W/m×K	298.64	Calculated Property
λliquid	0.16	W/m×K	329.28	Calculated Property
λliquid	0.14	W/m×K	359.93	Calculated Property
λliquid	0.13	W/m×K	390.57	Calculated Property
λliquid	0.12	W/m×K	421.22	Calculated Property
λliquid	0.11	W/m×K	451.86	Calculated Property
λliquid	0.10	W/m×K	482.51	Calculated Property
λliquid	0.10	W/m×K	513.15	Calculated Property

Similar Compounds

Find more compounds similar to Methylacrylonitrile.

Mixtures

• Methylacrylonitrile + Water

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• Crippen Method
• Crippen Method
• Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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