Chemical Properties of Endo-bicyclo[2.2.1]heptane-2-carbonitrile (CAS 3211-87-8)

InChI

InChI=1S/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6?,7?,8-/m1/s1

InChI Key

GAHKEUUHTHVKEA-KAVNDROISA-N

Formula

C8H11N

SMILES

N#CC1CC2CCC1C2

Molecular Weight¹

121.18

CAS

3211-87-8

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-4740.40 ± 1.50	kJ/mol	NIST
ΔfH°gas	91.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.22	kJ/mol	Joback Calculated Property
ΔvapH°	57.35	kJ/mol	Relay (1.0) Calculated Property
IE	9.83	eV	Relay (1.0) Calculated Property
logPoct/wat	1.946		Crippen Calculated Property
McVol	103.240	ml/mol	McGowan Calculated Property
S°solid,1 bar	[223.80; 224.68]	J/mol×K
S°solid,1 bar	224.68	J/mol×K	NIST
S°solid,1 bar	223.80	J/mol×K	NIST
Tboil	476.11	K	Relay (1.0) Calculated Property
Tfus	336.80	K	Relay (1.0) Calculated Property
Ttriple	331.20 ± 0.10	K	NIST

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[241.72; 316.39]	J/mol×K	[497.80; 721.60]
Cp,gas	241.72	J/mol×K	497.80	Joback Calculated Property
Cp,gas	256.51	J/mol×K	535.10	Joback Calculated Property
Cp,gas	270.26	J/mol×K	572.40	Joback Calculated Property
Cp,gas	283.06	J/mol×K	609.70	Joback Calculated Property
Cp,gas	294.97	J/mol×K	647.00	Joback Calculated Property
Cp,gas	306.06	J/mol×K	684.30	Joback Calculated Property
Cp,gas	316.39	J/mol×K	721.60	Joback Calculated Property
Cp,solid	[193.89; 193.93]	J/mol×K	[298.15; 298.15]
Cp,solid	193.93	J/mol×K	298.15	NIST
Cp,solid	193.89	J/mol×K	298.15	NIST
ΔfusH	[2.25; 2.96]	kJ/mol	[177.30; 331.20]
ΔfusH	2.25	kJ/mol	177.30	NIST
ΔfusH	2.96	kJ/mol	331.20	NIST
ΔfusH	2.96	kJ/mol	331.20	NIST
ΔfusS	[8.94; 12.70]	J/mol×K	[177.30; 331.20]
ΔfusS	12.70	J/mol×K	177.30	NIST
ΔfusS	8.94	J/mol×K	331.20	NIST

Similar Compounds

Find more compounds similar to Endo-bicyclo[2.2.1]heptane-2-carbonitrile.

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

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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