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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[447.95; 508.71]	J/mol×K	[703.18; 932.78]
Cp,gas	447.95	J/mol×K	703.18	Joback Calculated Property
Cp,gas	460.31	J/mol×K	741.45	Joback Calculated Property
Cp,gas	471.74	J/mol×K	779.71	Joback Calculated Property
Cp,gas	482.27	J/mol×K	817.98	Joback Calculated Property
Cp,gas	491.92	J/mol×K	856.25	Joback Calculated Property
Cp,gas	500.73	J/mol×K	894.51	Joback Calculated Property
Cp,gas	508.71	J/mol×K	932.78	Joback 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

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