Chemical Properties of Bicyclo[2.2.2]octan-1-carboxylic acid, methyl ester

InChI

InChI=1S/C10H16O2/c1-12-9(11)10-5-2-8(3-6-10)4-7-10/h8H,2-7H2,1H3

InChI Key

ZZQHNCFQLQSTAS-UHFFFAOYSA-N

Formula

C10H16O2

SMILES

COC(=O)C12CCC(CC1)CC2

Molecular Weight¹

168.24

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-412.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.80	kJ/mol	Joback Calculated Property
ΔvapH°	60.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
logPoct/wat	2.130		Crippen Calculated Property
McVol	137.480	ml/mol	McGowan Calculated Property
Inp	[1247.00; 1247.00]
Inp	1247.00		NIST
Inp	1247.00		NIST
Ip	[1631.00; 1631.00]
Ip	1631.00		NIST
Ip	1631.00		NIST
Tfus	376.44	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[173.36; 513.71]	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			-1.41510e+02
Coefficient B			1.47352e+00
Coefficient C			-1.30580e-03
Coefficient D			4.87500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.36	J/mol×K	273.00	Calculated Property
Cp,gas	237.94	J/mol×K	353.78	Calculated Property
Cp,gas	292.24	J/mol×K	434.56	Calculated Property
Cp,gas	337.78	J/mol×K	515.33	Calculated Property
Cp,gas	376.12	J/mol×K	596.11	Calculated Property
Cp,gas	408.80	J/mol×K	676.89	Calculated Property
Cp,gas	437.36	J/mol×K	757.67	Calculated Property
Cp,gas	463.33	J/mol×K	838.44	Calculated Property
Cp,gas	488.27	J/mol×K	919.22	Calculated Property
Cp,gas	513.71	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[2.2.2]octan-1-carboxylic acid, methyl 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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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