Chemical Properties of Tetracyclo[3.2.0.0(2,7).0(4,6)]heptane (CAS 278-06-8)

InChI

InChI=1S/C7H8/c1-2-4-5(2)7-3(1)6(4)7/h2-7H,1H2

InChI Key

DGZUEIPKRRSMGK-UHFFFAOYSA-N

Formula

C7H8

SMILES

C1C2C3C2C2C1C32

Molecular Weight¹

92.14

CAS

278-06-8

Other Names

• Quadricyclane
• Tetracyclo[2.2.1.0(2,6).0(3,5)]heptane
• [2.2.1.02,6.03,5]Quadricycloheptane
• tetracyclo[2.2.1.02,6.03,5]heptane

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	[-4200.00; -4114.30]	kJ/mol
ΔcH°liquid	-4200.00 ± 2.20	kJ/mol	NIST
ΔcH°liquid	-4114.30 ± 1.10	kJ/mol	NIST
ΔfH°gas	[253.30; 339.10]	kJ/mol
ΔfH°gas	336.00	kJ/mol	NIST
ΔfH°gas	333.00	kJ/mol	NIST
ΔfH°gas	339.10 ± 2.30	kJ/mol	NIST
ΔfH°gas	325.00 ± 4.20	kJ/mol	NIST
ΔfH°gas	253.30 ± 1.10	kJ/mol	NIST
ΔfH°liquid	[216.30; 302.10]	kJ/mol
ΔfH°liquid	302.10 ± 2.20	kJ/mol	NIST
ΔfH°liquid	216.30 ± 1.10	kJ/mol	NIST
ΔfusH°	19.07	kJ/mol	Joback Calculated Property
ΔvapH°	[37.00; 37.90]	kJ/mol
ΔvapH°	37.85 ± 0.44	kJ/mol	NIST
ΔvapH°	37.90 ± 0.10	kJ/mol	NIST
ΔvapH°	37.90 ± 0.10	kJ/mol	NIST
ΔvapH°	37.00 ± 0.80	kJ/mol	NIST
ΔvapH°	37.00	kJ/mol	NIST
ΔvapH°	37.00 ± 0.80	kJ/mol	NIST
ΔvapH°	37.00 ± 0.20	kJ/mol	NIST
ΔvapH°	37.00	kJ/mol	NIST
IE	[7.80; 8.70]	eV
IE	7.80	eV	NIST
IE	8.70	eV	NIST
IE	8.33	eV	NIST
logPoct/wat	1.128		Crippen Calculated Property
McVol	66.050	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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,liquid	[139.10; 157.60]	J/mol×K	[297.00; 298.15]
Cp,liquid	139.10	J/mol×K	297.00	NIST
Cp,liquid	157.60	J/mol×K	298.15	NIST
ΔfusH	[1.09; 7.20]	kJ/mol	[180.00; 228.00]
ΔfusH	7.20	kJ/mol	180.00	NIST
ΔfusH	1.09	kJ/mol	228.00	NIST
ΔfusH	1.09	kJ/mol	228.00	NIST
ΔvapH	37.30 ± 0.80	kJ/mol	337.00	NIST
ΔfusS	[4.80; 40.00]	J/mol×K	[180.00; 228.00]
ΔfusS	40.00	J/mol×K	180.00	NIST
ΔfusS	4.80	J/mol×K	228.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[89.20; 303.84]	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			-1.66960e+02
Coefficient B			1.26740e+00
Coefficient C			-1.35900e-03
Coefficient D			5.62400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	89.20	J/mol×K	273.00	Calculated Property
Cp,gas	136.23	J/mol×K	353.78	Calculated Property
Cp,gas	173.32	J/mol×K	434.56	Calculated Property
Cp,gas	202.23	J/mol×K	515.33	Calculated Property
Cp,gas	224.76	J/mol×K	596.11	Calculated Property
Cp,gas	242.68	J/mol×K	676.89	Calculated Property
Cp,gas	257.77	J/mol×K	757.67	Calculated Property
Cp,gas	271.81	J/mol×K	838.44	Calculated Property
Cp,gas	286.57	J/mol×K	919.22	Calculated Property
Cp,gas	303.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000245; 0.0009336]	Pa×s	[249.53; 379.12]	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			2.93200e-02
Coefficient B			-2.65603e+03
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.			249.53
Temperature range, max.			379.12
η	0.0000245	Pa×s	249.53	Calculated Property
η	0.0000439	Pa×s	263.93	Calculated Property
η	0.0000738	Pa×s	278.33	Calculated Property
η	0.0001181	Pa×s	292.73	Calculated Property
η	0.0001807	Pa×s	307.13	Calculated Property
η	0.0002662	Pa×s	321.52	Calculated Property
η	0.0003792	Pa×s	335.92	Calculated Property
η	0.0005249	Pa×s	350.32	Calculated Property
η	0.0007080	Pa×s	364.72	Calculated Property
η	0.0009336	Pa×s	379.12	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[278.94; 404.44]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47079e+01
Coefficient B			-3.38474e+03
Coefficient C			-4.42240e+01
Temperature range, min.			278.94
Temperature range, max.			404.44
Pvap	1.33	kPa	278.94	Calculated Property
Pvap	2.99	kPa	292.88	Calculated Property
Pvap	6.16	kPa	306.83	Calculated Property
Pvap	11.81	kPa	320.77	Calculated Property
Pvap	21.25	kPa	334.72	Calculated Property
Pvap	36.23	kPa	348.66	Calculated Property
Pvap	58.96	kPa	362.61	Calculated Property
Pvap	92.11	kPa	376.55	Calculated Property
Pvap	138.81	kPa	390.50	Calculated Property
Pvap	202.66	kPa	404.44	Calculated Property

Similar Compounds

Find more compounds similar to Tetracyclo[3.2.0.0(2,7).0(4,6)]heptane.

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
• The Yaws Handbook of Vapor Pressure

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