Chemical Properties of 3,4-Methylenedioxyphenylacetonitrile (CAS 4439-02-5)

InChI

InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2

InChI Key

ZQPBOYASBNAXOZ-UHFFFAOYSA-N

Formula

C9H7NO2

SMILES

N#CCc1ccc2c(c1)OCO2

Molecular Weight¹

161.16

CAS

4439-02-5

Other Names

• 1,3-Benzodioxole-5-acetonitrile

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[154.64; 347.64]	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			-1.51390e+01
Coefficient B			7.67100e-01
Coefficient C			-5.79720e-04
Coefficient D			1.75400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.64	J/mol×K	273.00	Calculated Property
Cp,gas	191.45	J/mol×K	353.78	Calculated Property
Cp,gas	223.13	J/mol×K	434.56	Calculated Property
Cp,gas	250.22	J/mol×K	515.33	Calculated Property
Cp,gas	273.29	J/mol×K	596.11	Calculated Property
Cp,gas	292.89	J/mol×K	676.89	Calculated Property
Cp,gas	309.56	J/mol×K	757.67	Calculated Property
Cp,gas	323.88	J/mol×K	838.44	Calculated Property
Cp,gas	336.39	J/mol×K	919.22	Calculated Property
Cp,gas	347.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3,4-Methylenedioxyphenylacetonitrile.

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.
These property values are available through the Cheméo API. A free account gives you an access key.