Chemical Properties of Ethaneperoxoic acid, 1-cyano-1-(2-methylphenyl)ethyl ester (CAS 58422-67-6)

InChI

InChI=1S/C12H13NO3/c1-9-6-4-5-7-11(9)12(3,8-13)16-15-10(2)14/h4-7H,1-3H3

InChI Key

FFROOMNADSGFIK-UHFFFAOYSA-N

Formula

C12H13NO3

SMILES

CC(=O)OOC(C)(C#N)c1ccccc1C

Molecular Weight¹

219.24

CAS

58422-67-6

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[237.00; 521.41]	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			1.58100e+01
Coefficient B			9.48060e-01
Coefficient C			-5.28360e-04
Coefficient D			8.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	237.00	J/mol×K	273.00	Calculated Property
Cp,gas	288.89	J/mol×K	353.78	Calculated Property
Cp,gas	335.07	J/mol×K	434.56	Calculated Property
Cp,gas	375.82	J/mol×K	515.33	Calculated Property
Cp,gas	411.40	J/mol×K	596.11	Calculated Property
Cp,gas	442.10	J/mol×K	676.89	Calculated Property
Cp,gas	468.18	J/mol×K	757.67	Calculated Property
Cp,gas	489.91	J/mol×K	838.44	Calculated Property
Cp,gas	507.56	J/mol×K	919.22	Calculated Property
Cp,gas	521.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethaneperoxoic acid, 1-cyano-1-(2-methylphenyl)ethyl ester.

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