Chemical Properties of (E)-2-Pentenenitrile (CAS 26294-98-4)

InChI

InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+

InChI Key

ISBHMJZRKAFTGE-ONEGZZNKSA-N

Formula

C5H7N

SMILES

CCC=CC#N

Molecular Weight¹

81.12

CAS

26294-98-4

Other Names

• 2-Pentenenitrile, (E)-
• (E)-pent-2-enenitrile

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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.

Physical Properties

Property	Value	Unit	Source
ω	0.3140		Relay (1.0) Calculated Property
ΔcH°liquid	-3042.90 ± 1.00	kJ/mol	NIST
ΔfG°	204.62	kJ/mol	Joback Calculated Property
ΔfH°gas	119.70 ± 1.00	kJ/mol	NIST
ΔfH°liquid	74.90 ± 1.00	kJ/mol	NIST
ΔfusH°	10.41	kJ/mol	Joback Calculated Property
ΔvapH°	[44.80; 44.90]	kJ/mol
ΔvapH°	44.90 ± 0.20	kJ/mol	NIST
ΔvapH°	44.80	kJ/mol	NIST
ΔvapH°	44.90	kJ/mol	NIST
IE	10.18	eV	Relay (1.0) Calculated Property
logPoct/wat	1.476		Crippen Calculated Property
McVol	78.390	ml/mol	McGowan Calculated Property
Pc	3581.35	kPa	Joback Calculated Property
Tboil	402.87	K	Relay (1.0) Calculated Property
Tc	594.01	K	Relay (1.0) Calculated Property
Tfus	178.74	K	Relay (1.0) Calculated Property
Vc	0.298	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[98.93; 223.18]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.16100e+00
Coefficient B			4.33620e-01
Coefficient C			-3.01000e-04
Coefficient D			8.94000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	98.93	J/mol×K	273.00	Calculated Property
Cp,gas	120.85	J/mol×K	353.78	Calculated Property
Cp,gas	140.09	J/mol×K	434.56	Calculated Property
Cp,gas	156.92	J/mol×K	515.33	Calculated Property
Cp,gas	171.62	J/mol×K	596.11	Calculated Property
Cp,gas	184.49	J/mol×K	676.89	Calculated Property
Cp,gas	195.79	J/mol×K	757.67	Calculated Property
Cp,gas	205.82	J/mol×K	838.44	Calculated Property
Cp,gas	214.86	J/mol×K	919.22	Calculated Property
Cp,gas	223.18	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (E)-2-Pentenenitrile.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
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