Chemical Properties of 2-Propenenitrile (CAS 107-13-1)

InChI

InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

InChI Key

NLHHRLWOUZZQLW-UHFFFAOYSA-N

Formula

C3H3N

SMILES

C=CC#N

Molecular Weight¹

53.06

CAS

107-13-1

Other Names

• Acritet
• Acrylnitril
• Acrylon
• Acrylonitrile monomer
• Akrylonitril
• Akrylonitryl
• CH2CHCN
• Carbacryl
• Cianuro di vinile
• Cyanoethene
• Cyanure de vinyle
• ENT 54
• Fumigrain
• Miller's fumigrain
• NSC 6362
• Nitrile acrilico
• Nitrile acrylique
• Propenitrile
• Propenonitrile
• Rcra waste number U009
• TL 314
• UN 1093
• VCN
• Ventox
• Vinylkyanid
• acrylonitrile
• cyanoethylene
• propenenitrile
• vinyl cyanide

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• T_ig : Autoignition Temperature (K).
• 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).
• LFL : Lower Flammability Limit (% in Air).
• UFL : Upper Flammability Limit (% in Air).
• T_flash,cc : Flash Point (Closed Cup Method) (K).
• T_flash,oc : Flash Point (Open Cup Method) (K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• R_g : Radius of Gyration.
• 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_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).
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (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).
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3500		KDB
PAff	784.70	kJ/mol	NIST
Tig	754.26	K	KDB
BasG	753.70	kJ/mol	NIST
ΔcH°liquid	[-1759.00; -1756.40]	kJ/mol
ΔcH°liquid	-1756.40 ± 0.42	kJ/mol	NIST
ΔcH°liquid	-1759.00 ± 3.00	kJ/mol	NIST
μ	3.50	debye	KDB
EA	[0.01; 0.01]	eV
EA	0.01	eV	NIST
EA	0.01	eV	NIST
LFL	3.05	% in Air	KDB
UFL	17.00	% in Air	KDB
Tflash,cc	272.59	K	KDB
Tflash,oc	272.04	K	KDB
ΔfG°	195.40	kJ/mol	KDB
Rg	2.4430		KDB
ΔfH°gas	[172.60; 185.10]	kJ/mol
ΔfH°gas	185.10	kJ/mol	KDB
ΔfH°gas	172.60	kJ/mol	NIST
ΔfH°gas	179.70	kJ/mol	NIST
ΔfH°liquid	[140.00; 147.10]	kJ/mol
ΔfH°liquid	140.00	kJ/mol	NIST
ΔfH°liquid	147.10	kJ/mol	NIST
ΔfusH°	3.75	kJ/mol	Joback Calculated Property
ΔvapH°	[31.60; 33.00]	kJ/mol
ΔvapH°	31.60	kJ/mol	NIST
ΔvapH°	33.00	kJ/mol	NIST
ΔvapH°	32.60	kJ/mol	NIST
ΔvapH°	33.00	kJ/mol	NIST
IE	[10.91; 11.10]	eV
IE	10.91 ± 0.01	eV	NIST
IE	10.91	eV	NIST
IE	10.91	eV	NIST
IE	10.91	eV	NIST
IE	10.91 ± 0.01	eV	NIST
IE	Outlier 11.10	eV	NIST
IE	10.92 ± 0.05	eV	NIST
log10WS	[0.15; 0.15]
log10WS	0.15		Aq. Solubility Prediction
log10WS	0.15		Estimated Solubility
logPoct/wat	0.696		Crippen Calculated Property
McVol	50.210	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	4		KDB
NFPA Safety	2		KDB
Pc	[4560.00; 4660.00]	kPa
Pc	4560.00	kPa	KDB
Pc	4660.00 ± 20.00	kPa	NIST
Inp	[476.00; 544.00]
Inp	540.00		NIST
Inp	Outlier 544.00		NIST
Inp	496.40		NIST
Inp	476.00		NIST
Inp	482.00		NIST
Inp	500.00		NIST
Inp	521.10		NIST
Inp	520.00		NIST
Inp	516.00		NIST
Inp	482.00		NIST
Inp	488.00		NIST
Inp	491.00		NIST
Inp	495.00		NIST
Inp	526.00		NIST
Inp	495.00		NIST
Inp	492.00		NIST
Inp	495.00		NIST
Inp	492.00		NIST
Inp	490.00		NIST
Inp	521.10		NIST
Inp	516.00		NIST
I	[993.00; 1010.00]
I	993.00		NIST
I	1010.00		NIST
S°liquid	178.91	J/mol×K	NIST
Tboil	[349.65; 352.15]	K
Tboil	350.50	K	KDB
Tboil	350.00 ± 2.50	K	NIST
Tboil	350.20	K	NIST
Tboil	350.00	K	NIST
Tboil	350.35 ± 0.40	K	NIST
Tboil	350.50 ± 0.50	K	NIST
Tboil	350.55	K	NIST
Tboil	349.65 ± 0.50	K	NIST
Tboil	350.50 ± 0.50	K	NIST
Tboil	350.25 ± 0.30	K	NIST
Tboil	350.80 ± 0.50	K	NIST
Tboil	Outlier 352.15 ± 0.00	K	NIST
Tboil	351.40 ± 2.00	K	NIST
Tc	[536.00; 540.00]	K
Tc	536.00	K	KDB
Tc	540.00 ± 2.00	K	NIST
Tfus	[189.40; 191.00]	K
Tfus	189.50	K	KDB
Tfus	189.40	K	Aq. Solubility Prediction
Tfus	189.55	K	NIST
Tfus	189.47 ± 0.20	K	NIST
Tfus	189.60 ± 0.10	K	NIST
Tfus	Outlier 191.00 ± 2.00	K	NIST
Ttriple	[189.63; 189.63]	K
Ttriple	189.63	K	KDB
Ttriple	189.63 ± 0.01	K	NIST
Ttriple	189.63 ± 0.01	K	NIST
Vc	0.210	m3/kmol	KDB
Zc	0.2148730		KDB
Zra	0.23		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[72.94; 93.67]	J/mol×K	[366.80; 564.51]
Cp,gas	72.94	J/mol×K	366.80	Joback Calculated Property
Cp,gas	76.85	J/mol×K	399.75	Joback Calculated Property
Cp,gas	80.57	J/mol×K	432.70	Joback Calculated Property
Cp,gas	84.10	J/mol×K	465.65	Joback Calculated Property
Cp,gas	87.46	J/mol×K	498.60	Joback Calculated Property
Cp,gas	90.64	J/mol×K	531.56	Joback Calculated Property
Cp,gas	93.67	J/mol×K	564.51	Joback Calculated Property
Cp,liquid	[98.70; 113.00]	J/mol×K	[297.00; 298.15]
Cp,liquid	106.70	J/mol×K	297.00	NIST
Cp,liquid	113.00	J/mol×K	298.00	NIST
Cp,liquid	98.70	J/mol×K	298.15	NIST
Cp,liquid	108.78	J/mol×K	298.15	NIST
η	[0.0002840; 0.0003440]	Pa×s	[298.15; 318.15]
η	0.0003440	Pa×s	298.15	Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
η	0.0003070	Pa×s	308.15	Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
η	0.0002840	Pa×s	318.15	Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
ΔfusH	[1.19; 6.23]	kJ/mol	[162.50; 189.60]
ΔfusH	1.19	kJ/mol	162.50	NIST
ΔfusH	6.23	kJ/mol	189.60	NIST
ΔfusH	6.23	kJ/mol	189.60	NIST
ΔvapH	[32.60; 35.50]	kJ/mol	[286.50; 350.50]
ΔvapH	35.50	kJ/mol	286.50	NIST
ΔvapH	33.60	kJ/mol	304.50	NIST
ΔvapH	32.60	kJ/mol	313.00	NIST
ΔvapH	32.90	kJ/mol	318.00	NIST
ΔvapH	32.63	kJ/mol	350.50	KDB
Pvap	95.50	kPa	348.75	Vapor-liquid equilibrium and excess Gibbs energies of some binary mixtures of acrylonitrile at 95.5 kPa
n0	[1.38880; 1.39080]		[293.15; 298.15]
n0	1.39080		293.15	Liquid liquid equilibrium for the ternary systems of water + methanol + acrylonitrile
n0	1.38880		298.15	Activity coefficients in binary mixtures formed by cyclohexanone with a variety of compounds at 94.7 kPa
n0	1.38880		298.15	Bubble temperature measurements on seven binary mixtures formed by ethylbenzene at 94.7 kPa
ρl	[800.30; 806.00]	kg/m3	[293.00; 298.15]
ρl	806.00	kg/m3	293.00	KDB
ρl	806.00	kg/m3	293.15	Isobaric Vapor Liquid Equilibrium Data of Acrylonitrile (1) + Heptan-1-ol (2), Acrylonitrile (1) + Ethanol (2), and Nitrobenzene (1) + Heptan-1-ol (2) at 96.5 kPa
ρl	800.30	kg/m3	298.15	Bubble point measurements of binary mixtures formed by 1-hexanol with selected nitro-compounds and substituted benzenes at 95.6 kPa
ΔfusS	[7.32; 32.84]	J/mol×K	[162.50; 189.60]
ΔfusS	7.32	J/mol×K	162.50	NIST
ΔfusS	32.84	J/mol×K	189.60	NIST
γ	0.03	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[255.24; 374.24]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50433e+01
Coefficient B			-3.40158e+03
Coefficient C			-2.47100e+01
Temperature range, min.			255.24
Temperature range, max.			374.24
Pvap	1.33	kPa	255.24	Calculated Property
Pvap	2.97	kPa	268.46	Calculated Property
Pvap	6.09	kPa	281.68	Calculated Property
Pvap	11.64	kPa	294.91	Calculated Property
Pvap	20.93	kPa	308.13	Calculated Property
Pvap	35.74	kPa	321.35	Calculated Property
Pvap	58.30	kPa	334.57	Calculated Property
Pvap	91.37	kPa	347.80	Calculated Property
Pvap	138.22	kPa	361.02	Calculated Property
Pvap	202.65	kPa	374.24	Calculated Property
Pvap	[3.78e-03; 4442.70]	kPa	[189.63; 535.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.37047e+01
Coefficient B			-6.15193e+03
Coefficient C			-8.99499e+00
Coefficient D			9.44061e-06
Temperature range, min.			189.63
Temperature range, max.			535.00
Pvap	3.78e-03	kPa	189.63	Calculated Property
Pvap	0.20	kPa	228.00	Calculated Property
Pvap	2.84	kPa	266.38	Calculated Property
Pvap	19.07	kPa	304.75	Calculated Property
Pvap	79.33	kPa	343.13	Calculated Property
Pvap	241.28	kPa	381.50	Calculated Property
Pvap	594.63	kPa	419.88	Calculated Property
Pvap	1269.47	kPa	458.25	Calculated Property
Pvap	2455.92	kPa	496.63	Calculated Property
Pvap	4442.70	kPa	535.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenenitrile.

Mixtures

• 2-Propenenitrile + 1-Hexanol
• 2-Propenenitrile + Cyclohexanone
• 2-Propenenitrile + Benzene, ethyl-
• 2-Propenenitrile + Ethane, 1,2-dichloro-
• 2-Propenenitrile + Ethane, 1,1,2,2-tetrachloro-
• 2-Propenenitrile + Benzene, chloro-
• Benzene, nitro- + 2-Propenenitrile
• 2-Propenenitrile + Water
• 2-Propenenitrile + Methyl Alcohol + Water
• 2-Propenal, 3-phenyl- + 2-Propenenitrile
• 2-Propenenitrile + Benzaldehyde, 4-methoxy-
• 2-Propenenitrile + Benzaldehyde
• Carbon dioxide + 2-Propenenitrile
• Ethanol + 2-Propenenitrile

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Activity coefficients in binary mixtures formed by cyclohexanone with a variety of compounds at 94.7 kPa
• Vapor-liquid equilibrium and excess Gibbs energies of some binary mixtures of acrylonitrile at 95.5 kPa
• Bubble point measurements of binary mixtures formed by 1-hexanol with selected nitro-compounds and substituted benzenes at 95.6 kPa
• Bubble temperature measurements on seven binary mixtures formed by ethylbenzene at 94.7 kPa
• Liquid liquid equilibrium for the ternary systems of water + methanol + acrylonitrile
• Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
• Isobaric Vapor Liquid Equilibrium Data of Acrylonitrile (1) + Heptan-1-ol (2), Acrylonitrile (1) + Ethanol (2), and Nitrobenzene (1) + Heptan-1-ol (2) at 96.5 kPa
• Phase Equilibria of Acrylonitrile and p-Bromobenzaldehyde in Carbon Dioxide
• Density and Viscosity of Acrylonitrile + Cinnamaldehyde, + Anisaldehyde, and + Benzaldehyde at (298.15, 308.15, and 318.15) K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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