Chemical Properties of Tetracyclo[6.2.1.0(2,7).o(3,5)]undecane (CAS 1777-44-2)

InChI

InChI=1S/C11H16/c1-2-7-3-6(1)9-4-8-5-10(8)11(7)9/h6-11H,1-5H2

InChI Key

VBMPZIREYOVDPP-UHFFFAOYSA-N

Formula

C11H16

SMILES

C1CC2CC1C1CC3CC3C21

Molecular Weight¹

148.24

CAS

1777-44-2

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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_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).
• 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°liquid	-6619.10 ± 3.60	kJ/mol	NIST
ΔfH°gas	59.00 ± 3.60	kJ/mol	NIST
ΔfH°liquid	3.80 ± 3.60	kJ/mol	NIST
ΔfusH°	21.03	kJ/mol	Joback Calculated Property
ΔvapH°	[55.20; 55.30]	kJ/mol
ΔvapH°	55.30 ± 0.30	kJ/mol	NIST
ΔvapH°	55.20 ± 0.50	kJ/mol	NIST
ΔvapH°	55.20	kJ/mol	NIST
IE	8.90	eV	Relay (1.0) Calculated Property
logPoct/wat	2.688		Crippen Calculated Property
McVol	122.410	ml/mol	McGowan Calculated Property
Tboil	470.66	K	Relay (1.0) Calculated Property
Tfus	395.38	K	Relay (1.0) Calculated Property

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[154.49; 517.32]	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			-1.91080e+02
Coefficient B			1.60900e+00
Coefficient C			-1.39100e-03
Coefficient D			4.90400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.49	J/mol×K	273.00	Calculated Property
Cp,gas	225.77	J/mol×K	353.78	Calculated Property
Cp,gas	285.69	J/mol×K	434.56	Calculated Property
Cp,gas	335.80	J/mol×K	515.33	Calculated Property
Cp,gas	377.65	J/mol×K	596.11	Calculated Property
Cp,gas	412.80	J/mol×K	676.89	Calculated Property
Cp,gas	442.79	J/mol×K	757.67	Calculated Property
Cp,gas	469.17	J/mol×K	838.44	Calculated Property
Cp,gas	493.50	J/mol×K	919.22	Calculated Property
Cp,gas	517.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004222; 0.0033388]	Pa×s	[280.53; 472.93]	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			-2.68711e+00
Coefficient B			-1.42591e+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.			280.53
Temperature range, max.			472.93
η	0.0004222	Pa×s	280.53	Calculated Property
η	0.0006051	Pa×s	301.91	Calculated Property
η	0.0008269	Pa×s	323.29	Calculated Property
η	0.0010871	Pa×s	344.66	Calculated Property
η	0.0013843	Pa×s	366.04	Calculated Property
η	0.0017162	Pa×s	387.42	Calculated Property
η	0.0020805	Pa×s	408.80	Calculated Property
η	0.0024743	Pa×s	430.18	Calculated Property
η	0.0028947	Pa×s	451.56	Calculated Property
η	0.0033388	Pa×s	472.93	Calculated Property

Similar Compounds

Find more compounds similar to Tetracyclo[6.2.1.0(2,7).o(3,5)]undecane.

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

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