Chemical Properties of Propanenitrile, 3-(1-methylethoxy)- (CAS 110-47-4)

InChI

InChI=1S/C6H11NO/c1-6(2)8-5-3-4-7/h6H,3,5H2,1-2H3

InChI Key

BMSYXLRQGIFLFO-UHFFFAOYSA-N

Formula

C6H11NO

SMILES

CC(C)OCCC#N

Molecular Weight¹

113.16

CAS

110-47-4

Other Names

• Propionitrile, 3-isopropoxy-
• «beta»-Isopropoxypropionitrile
• 3-Isopropoxypropionitrile
• Beta-iso-propoxypropionitrile
• 3-isopropoxypropiononitrile

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-143.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.47	kJ/mol	Joback Calculated Property
ΔvapH°	51.33	kJ/mol	Relay (1.0) Calculated Property
log10WS	0.11		Relay (1.0) Calculated Property
logPoct/wat	1.325		Crippen Calculated Property
McVol	102.650	ml/mol	McGowan Calculated Property
Inp	[879.00; 879.00]
Inp	879.00		NIST
Inp	879.00		NIST
Tboil	446.98	K	Relay (1.0) Calculated Property
Tfus	214.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[149.23; 324.39]	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			3.82520e+01
Coefficient B			4.51340e-01
Coefficient C			-1.63800e-04
Coefficient D			-1.40000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	149.23	J/mol×K	273.00	Calculated Property
Cp,gas	177.36	J/mol×K	353.78	Calculated Property
Cp,gas	203.34	J/mol×K	434.56	Calculated Property
Cp,gas	227.15	J/mol×K	515.33	Calculated Property
Cp,gas	248.80	J/mol×K	596.11	Calculated Property
Cp,gas	268.28	J/mol×K	676.89	Calculated Property
Cp,gas	285.58	J/mol×K	757.67	Calculated Property
Cp,gas	300.70	J/mol×K	838.44	Calculated Property
Cp,gas	313.64	J/mol×K	919.22	Calculated Property
Cp,gas	324.39	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Propanenitrile, 3-(1-methylethoxy)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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