Chemical Properties of 3-Methoxypropionitrile (CAS 110-67-8)

InChI

InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3

InChI Key

OOWFYDWAMOKVSF-UHFFFAOYSA-N

Formula

C4H7NO

SMILES

COCCC#N

Molecular Weight¹

85.11

CAS

110-67-8

Other Names

• .beta.-methoxypropionitrile
• 1-Methoxy-2-cyanoethane
• 1-cyano-2-methoxyethane
• 2-cyanoethyl methyl ether
• 3-Methoxypropannitril
• 3-Methoxypropylnitrile
• 3-methoxypropanenitrile
• 3-methoxypropiononitrile
• Methyl «beta»-cyanoethyl ether
• NSC 4090
• propanenitrile, 3-methoxy-
• propionitrile, 3-methoxy-
• «beta»-Methoxypropionitrile
• «beta»-Methyoxypropionitrile

• ω : Acentric Factor.
• 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).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-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.

Physical Properties

Property	Value	Unit	Source
ω	0.4242		Relay (1.0) Calculated Property
ΔcH°liquid	-2457.50 ± 0.40	kJ/mol	NIST
ΔfG°	10.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-66.69	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-116.90 ± 0.40	kJ/mol	NIST
ΔfusH°	8.81	kJ/mol	Joback Calculated Property
ΔvapH°	45.88	kJ/mol	Relay (1.0) Calculated Property
IE	11.00	eV	Relay (1.0) Calculated Property
logPoct/wat	0.546		Crippen Calculated Property
McVol	74.470	ml/mol	McGowan Calculated Property
Pc	3699.95	kPa	Joback Calculated Property
Inp	[750.00; 750.00]
Inp	750.00		NIST
Inp	750.00		NIST
Tboil	[436.20; 437.70]	K
Tboil	437.70	K	NIST
Tboil	436.20	K	NIST
Tc	650.90	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tfus	[209.53; 211.00]	K
Tfus	209.53	K	Efficient determination of crystallisation and melting points at low cooling and heating rates with novel computer controlled equipment
Tfus	210.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	211.00 ± 0.60	K	NIST
Tfus	210.12 ± 0.20	K	NIST
Tfus	210.20 ± 0.10	K	NIST
Vc	0.278	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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[107.12; 220.67]	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			4.17520e+01
Coefficient B			2.55420e-01
Coefficient C			-5.18000e-05
Coefficient D			-2.47000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	107.12	J/mol×K	273.00	Calculated Property
Cp,gas	124.54	J/mol×K	353.78	Calculated Property
Cp,gas	140.94	J/mol×K	434.56	Calculated Property
Cp,gas	156.24	J/mol×K	515.33	Calculated Property
Cp,gas	170.37	J/mol×K	596.11	Calculated Property
Cp,gas	183.25	J/mol×K	676.89	Calculated Property
Cp,gas	194.80	J/mol×K	757.67	Calculated Property
Cp,gas	204.93	J/mol×K	838.44	Calculated Property
Cp,gas	213.59	J/mol×K	919.22	Calculated Property
Cp,gas	220.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[324.61; 464.75]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54768e+01
Coefficient B			-4.30703e+03
Coefficient C			-4.10490e+01
Temperature range, min.			324.61
Temperature range, max.			464.75
Pvap	1.33	kPa	324.61	Calculated Property
Pvap	2.94	kPa	340.18	Calculated Property
Pvap	5.99	kPa	355.75	Calculated Property
Pvap	11.43	kPa	371.32	Calculated Property
Pvap	20.56	kPa	386.89	Calculated Property
Pvap	35.15	kPa	402.47	Calculated Property
Pvap	57.51	kPa	418.04	Calculated Property
Pvap	90.48	kPa	433.61	Calculated Property
Pvap	137.51	kPa	449.18	Calculated Property
Pvap	202.66	kPa	464.75	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxypropionitrile.

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).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Efficient determination of crystallisation and melting points at low cooling and heating rates with novel computer controlled equipment
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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