Chemical Properties of 4a-methyladamantane-1e-carboxylic acid, methyl ester

InChI

InChI=1S/C13H20O2/c1-8-10-3-9-4-11(8)7-13(5-9,6-10)12(14)15-2/h8-11H,3-7H2,1-2H3/t8?,9-,10-,11+,13-

InChI Key

GPDUTWRPOYXFNJ-JTPDLKOHSA-N

Formula

C13H20O2

SMILES

COC(=O)C12CC3CC(C1)C(C)C(C3)C2

Molecular Weight¹

208.30

• 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.
• I : 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	0.4218		Relay (1.0) Calculated Property
ΔfG°	-26.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-486.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.36	kJ/mol	Joback Calculated Property
ΔvapH°	72.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-4.29		Relay (1.0) Calculated Property
logPoct/wat	2.622		Crippen Calculated Property
McVol	168.890	ml/mol	McGowan Calculated Property
Pc	2436.25	kPa	Joback Calculated Property
Inp	[1525.00; 1563.00]
Inp	1525.00		NIST
Inp	1538.00		NIST
Inp	1551.00		NIST
Inp	1563.00		NIST
Inp	1525.00		NIST
I	[1968.00; 2013.00]
I	1968.00		NIST
I	1990.00		NIST
I	2013.00		NIST
I	1968.00		NIST
Tboil	539.76	K	Relay (1.0) Calculated Property
Tc	787.17	K	Relay (1.0) Calculated Property
Tfus	402.19	K	Relay (1.0) Calculated Property
Vc	0.610	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[476.26; 581.06]	J/mol×K	[588.52; 807.42]
Cp,gas	476.26	J/mol×K	588.52	Joback Calculated Property
Cp,gas	496.38	J/mol×K	625.00	Joback Calculated Property
Cp,gas	515.21	J/mol×K	661.49	Joback Calculated Property
Cp,gas	532.92	J/mol×K	697.97	Joback Calculated Property
Cp,gas	549.69	J/mol×K	734.45	Joback Calculated Property
Cp,gas	565.68	J/mol×K	770.93	Joback Calculated Property
Cp,gas	581.06	J/mol×K	807.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4a-methyladamantane-1e-carboxylic acid, methyl ester.

Sources

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

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