Chemical Properties of Tricyclo[3.3.1.1(3,7)]decane-1-carbonitrile (CAS 23074-42-2)

InChI

InChI=1S/C11H15N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2

InChI Key

FQFZASRJFRAEIH-UHFFFAOYSA-N

Formula

C11H15N

SMILES

N#CC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

161.24

CAS

23074-42-2

Other Names

• 1-Adamantane carboxylic acid nitrile
• 1-Adamantanecarbonitrile
• 1-Adamantyl cyanide
• 1-Adamantylnitrile
• 1-Cyanoadamantane
• Tricyclo[3.3.1.13,7]decane-1-carbonitrile

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	834.40	kJ/mol	NIST
BasG	803.80	kJ/mol	NIST
ΔcH°solid	[-6388.80; -6384.00]	kJ/mol
ΔcH°solid	-6384.00 ± 2.10	kJ/mol	NIST
ΔcH°solid	-6388.80 ± 1.80	kJ/mol	NIST
ΔfH°gas	[-21.00; -7.50]	kJ/mol
ΔfH°gas	-21.00 ± 2.60	kJ/mol	NIST
ΔfH°gas	-7.50 ± 2.10	kJ/mol	NIST
ΔfH°solid	[-88.30; -83.50]	kJ/mol
ΔfH°solid	-88.30 ± 2.50	kJ/mol	NIST
ΔfH°solid	-83.50 ± 1.80	kJ/mol	NIST
ΔfusH°	12.83	kJ/mol	Joback Calculated Property
ΔsubH°	[67.20; 76.00]	kJ/mol
ΔsubH°	67.30 ± 0.80	kJ/mol	NIST
ΔsubH°	67.30	kJ/mol	NIST
ΔsubH°	67.20 ± 0.80	kJ/mol	NIST
ΔsubH°	76.00 ± 1.10	kJ/mol	NIST
ΔsubH°	76.00	kJ/mol	NIST
logPoct/wat	2.726		Crippen Calculated Property
McVol	134.650	ml/mol	McGowan Calculated Property
Tfus	458.00 ± 1.00	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[365.36; 454.38]	J/mol×K	[573.22; 811.33]
Cp,gas	365.36	J/mol×K	573.22	Joback Calculated Property
Cp,gas	382.83	J/mol×K	612.91	Joback Calculated Property
Cp,gas	398.92	J/mol×K	652.59	Joback Calculated Property
Cp,gas	413.87	J/mol×K	692.28	Joback Calculated Property
Cp,gas	427.94	J/mol×K	731.96	Joback Calculated Property
Cp,gas	441.36	J/mol×K	771.65	Joback Calculated Property
Cp,gas	454.38	J/mol×K	811.33	Joback Calculated Property
Cp,solid	218.60	J/mol×K	298.15	NIST
ΔfusH	[5.50; 15.00]	kJ/mol	[280.00; 458.00]
ΔfusH	5.50	kJ/mol	280.00	NIST
ΔfusH	15.00	kJ/mol	458.00	NIST
ΔfusH	15.00	kJ/mol	458.00	NIST
ΔsubH	67.10 ± 0.80	kJ/mol	303.00	NIST
ΔfusS	[19.64; 32.75]	J/mol×K	[280.00; 458.00]
ΔfusS	19.64	J/mol×K	280.00	NIST
ΔfusS	32.75	J/mol×K	458.00	NIST

Similar Compounds

Find more compounds similar to Tricyclo[3.3.1.1(3,7)]decane-1-carbonitrile.

Sources

• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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