Chemical Properties of 4-cyanobenzoic acid, cyclobutyl ester

InChI

InChI=1S/C12H11NO2/c13-8-9-4-6-10(7-5-9)12(14)15-11-2-1-3-11/h4-7,11H,1-3H2

InChI Key

ZEYMYKZTNSCNKB-UHFFFAOYSA-N

Formula

C12H11NO2

SMILES

N#Cc1ccc(C(=O)OC2CCC2)cc1

Molecular Weight¹

201.23

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-169.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.82	kJ/mol	Joback Calculated Property
IE	9.85	eV	Relay (1.0) Calculated Property
logPoct/wat	2.268		Crippen Calculated Property
McVol	154.140	ml/mol	McGowan Calculated Property
Inp	[1692.60; 1692.60]
Inp	1692.60		NIST
Inp	1692.60		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[406.42; 470.72]	J/mol×K	[695.00; 937.34]
Cp,gas	406.42	J/mol×K	695.00	Joback Calculated Property
Cp,gas	419.54	J/mol×K	735.39	Joback Calculated Property
Cp,gas	431.63	J/mol×K	775.78	Joback Calculated Property
Cp,gas	442.75	J/mol×K	816.17	Joback Calculated Property
Cp,gas	452.93	J/mol×K	856.56	Joback Calculated Property
Cp,gas	462.24	J/mol×K	896.95	Joback Calculated Property
Cp,gas	470.72	J/mol×K	937.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-cyanobenzoic acid, cyclobutyl 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.