Chemical Properties of 4-Cyanobenzoic acid, 2-(1-adamantyl)ethyl ester

4-Cyanobenzoic acid, 2-(1-adamantyl)ethyl ester

InChI
InChI=1S/C20H23NO2/c21-13-14-1-3-18(4-2-14)19(22)23-6-5-20-10-15-7-16(11-20)9-17(8-15)12-20/h1-4,15-17H,5-12H2
InChI Key
AZWYYPCUJHQVSQ-UHFFFAOYSA-N
Formula
C20H23NO2
SMILES
N#Cc1ccc(C(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1
Molecular Weight1
309.40
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 34.16 kJ/mol Joback Calculated Property
IE 9.43 eV Relay (1.0) Calculated Property
logPoct/wat 4.322 Crippen Calculated Property
McVol 245.140 ml/mol McGowan Calculated Property
Inp [2509.00; 2509.00]   Show Hide
Inp 2509.00 NIST
Inp 2509.00 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.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [807.89; 923.55] J/mol×K [869.22; 1110.60] Show Hide
Cp,gas 807.89 J/mol×K 869.22 Joback Calculated Property
Cp,gas 826.90 J/mol×K 909.45 Joback Calculated Property
Cp,gas 845.65 J/mol×K 949.68 Joback Calculated Property
Cp,gas 864.41 J/mol×K 989.91 Joback Calculated Property
Cp,gas 883.47 J/mol×K 1030.14 Joback Calculated Property
Cp,gas 903.09 J/mol×K 1070.37 Joback Calculated Property
Cp,gas 923.55 J/mol×K 1110.60 Joback Calculated Property

Similar Compounds

p-Toluic acid, 2-(1-adamantyl)ethyl ester. 4-cyanobenzoic acid, 1-adamantylmethyl ester. 2-Chlorobenzoic acid, 2-(1-adamantyl)ethyl ester. m-Toluic acid, 2-(1-adamantyl)ethyl ester. p-Anisic acid, 2-(1-adamantyl)ethyl ester. 4-Ethylbenzoic acid, 2-(1-adamantyl)ethyl ester. Isophthalic acid, 2-cyclohexylethyl ethyl ester. Isophthalic acid, di(2-cyclohexylethyl) ester. Isophthalic acid, 1-adamantylmethyl octyl ester. Isophthalic acid, 1-adamantylmethyl pentyl ester. Isophthalic acid, 1-adamantylmethyl hexyl ester. Isophthalic acid, 1-adamantylmethyl heptyl ester. Isophthalic acid, 1-adamantylmethyl nonyl ester. Isophthalic acid, 1-adamantylmethyl isohexyl ester. Isophthalic acid, 1-adamantylmethyl butyl ester.

Find more compounds similar to 4-Cyanobenzoic acid, 2-(1-adamantyl)ethyl ester.

Sources

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.