Chemical Properties of 1-Adamantanecarboxylic acid, 4-nitrophenyl ester

InChI

InChI=1S/C17H19NO4/c19-16(22-15-3-1-14(2-4-15)18(20)21)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2

InChI Key

UMKLOSVMOXTTNX-UHFFFAOYSA-N

Formula

C17H19NO4

SMILES

O=C(Oc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2

Molecular Weight¹

301.34

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-387.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.25	kJ/mol	Joback Calculated Property
IE	9.12	eV	Relay (1.0) Calculated Property
log10WS	-5.46		Relay (1.0) Calculated Property
logPoct/wat	3.717		Crippen Calculated Property
McVol	218.910	ml/mol	McGowan Calculated Property
Inp	[2513.00; 2513.00]
Inp	2513.00		NIST
Inp	2513.00		NIST
Tboil	660.35	K	Relay (1.0) Calculated Property
Tfus	509.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[720.61; 834.97]	J/mol×K	[850.34; 1112.15]
Cp,gas	720.61	J/mol×K	850.34	Joback Calculated Property
Cp,gas	739.32	J/mol×K	893.97	Joback Calculated Property
Cp,gas	757.71	J/mol×K	937.61	Joback Calculated Property
Cp,gas	776.12	J/mol×K	981.24	Joback Calculated Property
Cp,gas	794.91	J/mol×K	1024.88	Joback Calculated Property
Cp,gas	814.41	J/mol×K	1068.51	Joback Calculated Property
Cp,gas	834.97	J/mol×K	1112.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Adamantanecarboxylic acid, 4-nitrophenyl 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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