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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6213		Relay (1.0) Calculated Property
ΔfG°	114.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-461.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.09	kJ/mol	Joback Calculated Property
ΔvapH°	95.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-6.25		Relay (1.0) Calculated Property
logPoct/wat	4.713		Crippen Calculated Property
McVol	227.820	ml/mol	McGowan Calculated Property
Pc	2077.43	kPa	Joback Calculated Property
Inp	[2325.00; 2325.00]
Inp	2325.00		NIST
Inp	2325.00		NIST
Tboil	654.94	K	Relay (1.0) Calculated Property
Tc	936.73	K	Relay (1.0) Calculated Property
Tfus	443.62	K	Relay (1.0) Calculated Property
Vc	0.839	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[695.60; 806.60]	J/mol×K	[776.68; 1020.52]
Cp,gas	695.60	J/mol×K	776.68	Joback Calculated Property
Cp,gas	714.98	J/mol×K	817.32	Joback Calculated Property
Cp,gas	733.64	J/mol×K	857.96	Joback Calculated Property
Cp,gas	751.86	J/mol×K	898.60	Joback Calculated Property
Cp,gas	769.90	J/mol×K	939.24	Joback Calculated Property
Cp,gas	788.06	J/mol×K	979.88	Joback Calculated Property
Cp,gas	806.60	J/mol×K	1020.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Chlorobenzoic acid, 1-adamantylmethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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