Chemical Properties of 2-Chlorobenzoic acid, 1-adamantylmethyl ester

InChI

InChI=1S/C18H21ClO2/c19-16-4-2-1-3-15(16)17(20)21-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2

InChI Key

KYXXVMRHEPJPPY-UHFFFAOYSA-N

Formula

C18H21ClO2

SMILES

O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl

Molecular Weight¹

304.81

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.67	kJ/mol	Joback Calculated Property
logPoct/wat	4.713		Crippen Calculated Property
McVol	227.820	ml/mol	McGowan Calculated Property
Inp	[2325.00; 2325.00]
Inp	2325.00		NIST
Inp	2325.00		NIST
Tboil	654.94	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[285.48; 797.76]	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			-1.94679e+02
Coefficient B			2.23590e+00
Coefficient C			-1.93676e-03
Coefficient D			6.93300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	285.48	J/mol×K	273.00	Calculated Property
Cp,gas	384.63	J/mol×K	353.78	Calculated Property
Cp,gas	468.10	J/mol×K	434.56	Calculated Property
Cp,gas	538.09	J/mol×K	515.33	Calculated Property
Cp,gas	596.80	J/mol×K	596.11	Calculated Property
Cp,gas	646.41	J/mol×K	676.89	Calculated Property
Cp,gas	689.12	J/mol×K	757.67	Calculated Property
Cp,gas	727.12	J/mol×K	838.44	Calculated Property
Cp,gas	762.60	J/mol×K	919.22	Calculated Property
Cp,gas	797.76	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Chlorobenzoic 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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