Chemical Properties of 4-cyanobenzoic acid, 1-adamantylmethyl ester

InChI

InChI=1S/C19H21NO2/c20-11-13-1-3-17(4-2-13)18(21)22-12-19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-10,12H2

InChI Key

YCAOTPGYMYJDPX-UHFFFAOYSA-N

Formula

C19H21NO2

SMILES

N#Cc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1

Molecular Weight¹

295.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ΔfusH°	31.57	kJ/mol	Joback Calculated Property
IE	9.45	eV	Relay (1.0) Calculated Property
logPoct/wat	3.931		Crippen Calculated Property
McVol	231.050	ml/mol	McGowan Calculated Property
Inp	[2412.20; 2412.20]
Inp	2412.20		NIST
Inp	2412.20		NIST

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, 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	[294.67; 817.56]	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			-1.91479e+02
Coefficient B			2.25890e+00
Coefficient C			-1.93976e-03
Coefficient D			6.89900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	294.67	J/mol×K	273.00	Calculated Property
Cp,gas	395.44	J/mol×K	353.78	Calculated Property
Cp,gas	480.45	J/mol×K	434.56	Calculated Property
Cp,gas	551.89	J/mol×K	515.33	Calculated Property
Cp,gas	611.93	J/mol×K	596.11	Calculated Property
Cp,gas	662.75	J/mol×K	676.89	Calculated Property
Cp,gas	706.55	J/mol×K	757.67	Calculated Property
Cp,gas	745.49	J/mol×K	838.44	Calculated Property
Cp,gas	781.77	J/mol×K	919.22	Calculated Property
Cp,gas	817.56	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-cyanobenzoic acid, 1-adamantylmethyl 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.
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