Chemical Properties of Bicyclo[2.2.1]heptane (CAS 279-23-2)

InChI

InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2

InChI Key

UMRZSTCPUPJPOJ-UHFFFAOYSA-N

Formula

C7H12

SMILES

C1CC2CCC1C2

Molecular Weight¹

96.17

CAS

279-23-2

Other Names

• 1,4-Endomethylenecyclohexane
• Cyclohexane, 1,4-endo-methylene-
• Norbornane
• Norbornylane
• Norcamphane
• Norfenchane
• Norsantane

• 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).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-4377.50; -4367.50]	kJ/mol
ΔcH°solid	-4374.59 ± 0.97	kJ/mol	NIST
ΔcH°solid	-4367.50 ± 3.30	kJ/mol	NIST
ΔcH°solid	-4377.50 ± 2.20	kJ/mol	NIST
ΔfH°gas	[-54.90; -52.00]	kJ/mol
ΔfH°gas	-54.90 ± 1.10	kJ/mol	NIST
ΔfH°gas	-54.70 ± 4.70	kJ/mol	NIST
ΔfH°gas	-52.00	kJ/mol	NIST
ΔfH°gas	-52.00	kJ/mol	NIST
ΔfH°solid	[-102.00; -92.10]	kJ/mol
ΔfH°solid	-95.00 ± 1.10	kJ/mol	NIST
ΔfH°solid	-102.00 ± 3.30	kJ/mol	NIST
ΔfH°solid	-92.10 ± 2.20	kJ/mol	NIST
ΔfH°solid	-92.10 ± 2.70	kJ/mol	NIST
ΔfusH°	8.06	kJ/mol	Joback Calculated Property
ΔsubH°	[40.00; 47.30]	kJ/mol
ΔsubH°	40.10 ± 0.40	kJ/mol	NIST
ΔsubH°	40.04 ± 0.18	kJ/mol	NIST
ΔsubH°	40.10	kJ/mol	NIST
ΔsubH°	40.00 ± 0.10	kJ/mol	NIST
ΔsubH°	40.26 ± 0.32	kJ/mol	NIST
ΔsubH°	40.30 ± 0.32	kJ/mol	NIST
ΔsubH°	40.40 ± 0.90	kJ/mol	NIST
ΔsubH°	Outlier 47.30	kJ/mol	NIST
ΔvapH°	37.20	kJ/mol	Relay (1.0) Calculated Property
IE	[9.74; 10.20]	eV
IE	9.77 ± 0.03	eV	NIST
IE	9.74	eV	NIST
IE	9.80	eV	NIST
IE	9.93 ± 0.02	eV	NIST
IE	10.20	eV	NIST
IE	10.15	eV	NIST
logPoct/wat	2.196		Crippen Calculated Property
McVol	87.770	ml/mol	McGowan Calculated Property
Inp	[742.00; 777.00]
Inp	748.70		NIST
Inp	752.90		NIST
Inp	745.20		NIST
Inp	748.00		NIST
Inp	742.00		NIST
Inp	747.00		NIST
Inp	754.00		NIST
Inp	759.00		NIST
Inp	Outlier 777.00		NIST
Inp	756.30		NIST
Inp	756.30		NIST
Ip	860.00		NIST
Tboil	381.00 ± 3.00	K	NIST
Tfus	[360.00; 360.90]	K
Tfus	360.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	360.00 ± 2.00	K	NIST
Tfus	360.90 ± 1.50	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,solid	151.00	J/mol×K	298.15	NIST
ΔfusH	4.45	kJ/mol	360.80	NIST
ΔsubH	[40.00; 40.30]	kJ/mol	[284.00; 305.00]
ΔsubH	40.10 ± 0.84	kJ/mol	284.00	NIST
ΔsubH	40.30 ± 0.40	kJ/mol	293.00	NIST
ΔsubH	40.00 ± 0.80	kJ/mol	305.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[102.20; 341.72]	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			-1.09080e+02
Coefficient B			9.61000e-01
Coefficient C			-7.51000e-04
Coefficient D			2.40800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	102.20	J/mol×K	273.00	Calculated Property
Cp,gas	147.57	J/mol×K	353.78	Calculated Property
Cp,gas	186.47	J/mol×K	434.56	Calculated Property
Cp,gas	219.67	J/mol×K	515.33	Calculated Property
Cp,gas	247.92	J/mol×K	596.11	Calculated Property
Cp,gas	272.00	J/mol×K	676.89	Calculated Property
Cp,gas	292.65	J/mol×K	757.67	Calculated Property
Cp,gas	310.65	J/mol×K	838.44	Calculated Property
Cp,gas	326.75	J/mol×K	919.22	Calculated Property
Cp,gas	341.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004509; 0.0004300]	Pa×s	[360.52; 406.39]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-8.12385e+00
Coefficient B			1.51250e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			360.52
Temperature range, max.			406.39
η	0.0004509	Pa×s	360.52	Calculated Property
η	0.0004482	Pa×s	365.61	Calculated Property
η	0.0004457	Pa×s	370.71	Calculated Property
η	0.0004432	Pa×s	375.81	Calculated Property
η	0.0004409	Pa×s	380.90	Calculated Property
η	0.0004386	Pa×s	386.00	Calculated Property
η	0.0004363	Pa×s	391.10	Calculated Property
η	0.0004342	Pa×s	396.19	Calculated Property
η	0.0004321	Pa×s	401.29	Calculated Property
η	0.0004300	Pa×s	406.39	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[281.45; 401.63]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54974e+01
Coefficient B			-3.70620e+03
Coefficient C			-3.77790e+01
Temperature range, min.			281.45
Temperature range, max.			401.63
Pvap	1.33	kPa	281.45	Calculated Property
Pvap	2.94	kPa	294.80	Calculated Property
Pvap	5.99	kPa	308.16	Calculated Property
Pvap	11.42	kPa	321.51	Calculated Property
Pvap	20.54	kPa	334.86	Calculated Property
Pvap	35.12	kPa	348.22	Calculated Property
Pvap	57.47	kPa	361.57	Calculated Property
Pvap	90.43	kPa	374.92	Calculated Property
Pvap	137.46	kPa	388.28	Calculated Property
Pvap	202.64	kPa	401.63	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[2.2.1]heptane.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• The Yaws Handbook of Vapor Pressure

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