Chemical Properties of spiro[adamantane-2,1'-cyclopropane]

InChI

InChI=1S/C12H18/c1-2-12(1)10-4-8-3-9(6-10)7-11(12)5-8/h8-11H,1-7H2

InChI Key

ZYIPFTBWBGOVBV-UHFFFAOYSA-N

Formula

C12H18

SMILES

C1C2CC3CC1CC(C2)C31CC1

Molecular Weight¹

162.28

• 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 : 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	14.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.15	kJ/mol	Joback Calculated Property
ΔvapH°	54.08	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
logPoct/wat	3.223		Crippen Calculated Property
McVol	136.500	ml/mol	McGowan Calculated Property
Inp	[1257.00; 1299.00]
Inp	1257.00		NIST
Inp	1272.00		NIST
Inp	1284.00		NIST
Inp	1299.00		NIST
I	[1477.00; 1525.00]
I	1477.00		NIST
I	1502.00		NIST
I	1525.00		NIST
I	1477.00		NIST
Tfus	442.61	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	[164.61; 571.36]	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			-2.53040e+02
Coefficient B			2.01280e+00
Coefficient C			-1.98700e-03
Coefficient D			7.98600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	164.61	J/mol×K	273.00	Calculated Property
Cp,gas	245.71	J/mol×K	353.78	Calculated Property
Cp,gas	311.95	J/mol×K	434.56	Calculated Property
Cp,gas	365.83	J/mol×K	515.33	Calculated Property
Cp,gas	409.90	J/mol×K	596.11	Calculated Property
Cp,gas	446.68	J/mol×K	676.89	Calculated Property
Cp,gas	478.68	J/mol×K	757.67	Calculated Property
Cp,gas	508.45	J/mol×K	838.44	Calculated Property
Cp,gas	538.50	J/mol×K	919.22	Calculated Property
Cp,gas	571.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to spiro[adamantane-2,1'-cyclopropane].

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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