Chemical Properties of tricyclo[3.3.1.1(3,7)]decane-2-carboxylic acid, methyl ester

InChI

InChI=1S/C12H18O2/c1-14-12(13)11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3

InChI Key

IRGQVHHWSAJAFS-UHFFFAOYSA-N

Formula

C12H18O2

SMILES

COC(=O)C1C2CC3CC(C2)CC1C3

Molecular Weight¹

194.27

Other Names

• methyl tricyclo[3.3.1.1(3,7)]decane-2-carboxylate
• Adamantane-2-carboxylic acid, methyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• I : 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
ΔfH°gas	-491.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.65	kJ/mol	Joback Calculated Property
ΔvapH°	75.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-4.19		Relay (1.0) Calculated Property
logPoct/wat	2.232		Crippen Calculated Property
McVol	154.800	ml/mol	McGowan Calculated Property
Inp	[1467.00; 1507.00]
Inp	1467.00		NIST
Inp	1482.00		NIST
Inp	1494.00		NIST
Inp	1507.00		NIST
I	[1921.00; 1965.00]
I	1921.00		NIST
I	1944.00		NIST
I	1965.00		NIST
Tboil	519.84	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[205.69; 600.84]	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			-1.26580e+02
Coefficient B			1.47912e+00
Coefficient C			-1.03780e-03
Coefficient D			2.86100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	205.69	J/mol×K	273.00	Calculated Property
Cp,gas	279.48	J/mol×K	353.78	Calculated Property
Cp,gas	343.68	J/mol×K	434.56	Calculated Property
Cp,gas	399.21	J/mol×K	515.33	Calculated Property
Cp,gas	446.96	J/mol×K	596.11	Calculated Property
Cp,gas	487.85	J/mol×K	676.89	Calculated Property
Cp,gas	522.78	J/mol×K	757.67	Calculated Property
Cp,gas	552.65	J/mol×K	838.44	Calculated Property
Cp,gas	578.37	J/mol×K	919.22	Calculated Property
Cp,gas	600.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017451; 0.0017438]	Pa×s	[309.15; 531.48]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-6.35273e+00
Coefficient B			5.50000e-01
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			309.15
Temperature range, max.			531.48
η	0.0017451	Pa×s	309.15	Calculated Property
η	0.0017449	Pa×s	333.85	Calculated Property
η	0.0017447	Pa×s	358.56	Calculated Property
η	0.0017445	Pa×s	383.26	Calculated Property
η	0.0017443	Pa×s	407.96	Calculated Property
η	0.0017442	Pa×s	432.67	Calculated Property
η	0.0017441	Pa×s	457.37	Calculated Property
η	0.0017440	Pa×s	482.07	Calculated Property
η	0.0017439	Pa×s	506.78	Calculated Property
η	0.0017438	Pa×s	531.48	Calculated Property

Similar Compounds

Find more compounds similar to tricyclo[3.3.1.1(3,7)]decane-2-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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