Chemical Properties of Exo-bicyclo[2.2.1]heptane-2-carbonitrile (CAS 3211-90-3)

InChI

InChI=1S/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6?,7?,8-/m0/s1

InChI Key

GAHKEUUHTHVKEA-RRQHEKLDSA-N

Formula

C8H11N

SMILES

N#CC1CC2CCC1C2

Molecular Weight¹

121.18

CAS

3211-90-3

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3577		Relay (... Calculated Property
ΔcH°liquid	-4739.20 ± 1.30	kJ/mol	NIST
ΔfG°	251.35	kJ/mol	Joback Calculated Property
ΔfH°gas	91.05	kJ/mol	Relay (... Calculated Property
ΔfusH°	13.22	kJ/mol	Joback Calculated Property
ΔvapH°	55.78	kJ/mol	Relay (... Calculated Property
IE	9.83	eV	Relay (... Calculated Property
log10WS	-3.35		Relay (... Calculated Property
logPoct/wat	1.946		Crippen Calculated Property
McVol	103.240	ml/mol	McGowan Calculated Property
Pc	3231.98	kPa	Joback Calculated Property
S°solid,1 bar	[230.58; 241.70]	J/mol×K
S°solid,1 bar	241.70	J/mol×K	NIST
S°solid,1 bar	230.58	J/mol×K	NIST
Tboil	476.11	K	Relay (... Calculated Property
Tc	721.52	K	Relay (... Calculated Property
Tfus	299.60	K	NIST
Ttriple	298.80 ± 0.10	K	NIST
Vc	0.370	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[241.64; 316.31]	J/mol×K	[497.60; 721.31]
Cp,gas	241.64	J/mol×K	497.60	Joback Calculated Property
Cp,gas	256.42	J/mol×K	534.88	Joback Calculated Property
Cp,gas	270.18	J/mol×K	572.17	Joback Calculated Property
Cp,gas	282.98	J/mol×K	609.45	Joback Calculated Property
Cp,gas	294.89	J/mol×K	646.74	Joback Calculated Property
Cp,gas	305.98	J/mol×K	684.02	Joback Calculated Property
Cp,gas	316.31	J/mol×K	721.31	Joback Calculated Property
Cp,solid	[200.00; 200.03]	J/mol×K	[280.00; 285.00]
Cp,solid	200.03	J/mol×K	280.00	NIST
Cp,solid	200.00	J/mol×K	285.00	NIST
ΔfusH	2.93	kJ/mol	298.80	NIST

Pressure Dependent Properties

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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