Chemical Properties of 1,1'-diadamantane (CAS 3732-31-8)

InChI

InChI=1S/C20H30/c1-13-2-15-3-14(1)8-19(7-13,9-15)20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2

InChI Key

MPXKIFWZOQVOLN-UHFFFAOYSA-N

Formula

C20H30

SMILES

C1C2CC3CC1CC(C14CC5CC(CC(C5)C1)C4)(C2)C3

Molecular Weight¹

270.45

CAS

3732-31-8

Other Names

• 1,1'-Biadamantane

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-279.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	1.15	kJ/mol	Investigation of thermodynamic properties of 1,1'-biadamantane
ΔsubH°	113.80 ± 1.40	kJ/mol	NIST
ΔvapH°	95.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-7.82		Relay (1.0) Calculated Property
logPoct/wat	5.419		Crippen Calculated Property
McVol	227.500	ml/mol	McGowan Calculated Property
Inp	[2227.00; 2309.00]
Inp	2227.00		NIST
Inp	2245.00		NIST
Inp	2266.00		NIST
Inp	2286.00		NIST
Inp	2309.00		NIST
Tfus	565.93	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 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[763.31; 922.52]	J/mol×K	[697.32; 945.00]
Cp,gas	763.31	J/mol×K	697.32	Joback Calculated Property
Cp,gas	791.09	J/mol×K	738.60	Joback Calculated Property
Cp,gas	817.64	J/mol×K	779.88	Joback Calculated Property
Cp,gas	843.51	J/mol×K	821.16	Joback Calculated Property
Cp,gas	869.25	J/mol×K	862.44	Joback Calculated Property
Cp,gas	895.40	J/mol×K	903.72	Joback Calculated Property
Cp,gas	922.52	J/mol×K	945.00	Joback Calculated Property
ΔfusH	70.00 ± 10.00	kJ/mol	561.00	NIST
ΔsubH	109.10 ± 1.30	kJ/mol	418.00	NIST

Similar Compounds

Find more compounds similar to 1,1'-diadamantane.

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
• Investigation of thermodynamic properties of 1,1'-biadamantane
• Joback Method
• McGowan Method
• NIST Webbook

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