Chemical Properties of Tricyclo[2.2.1.0(2,6)]heptane (CAS 279-19-6)

InChI

InChI=1S/C7H10/c1-4-2-6-5(1)7(6)3-4/h4-7H,1-3H2

InChI Key

BYBGSCXPMGPLFP-UHFFFAOYSA-N

Formula

C7H10

SMILES

C1C2CC3C1C3C2

Molecular Weight¹

94.15

CAS

279-19-6

Other Names

• Nortricyclane
• Nortricyclen
• Nortricyclene
• Tricyclo[2.2.1.0dimethyl2dimethyl,dimethyl6]heptane
• Tricyclo[2.2.1.0^2^,^6]heptane
• Tricyclo[2.2.1.0(2.6)]heptane

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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°_liquid : Liquid phase 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_subH° : Enthalpy of sublimation at standard conditions (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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	[-4227.10; -4207.80]	kJ/mol
ΔcH°liquid	-4227.10 ± 2.00	kJ/mol	NIST
ΔcH°liquid	-4207.80 ± 2.20	kJ/mol	NIST
ΔcH°solid	-4214.80 ± 1.00	kJ/mol	NIST
ΔfH°gas	[62.00; 99.60]	kJ/mol
ΔfH°gas	78.20	kJ/mol	NIST
ΔfH°gas	84.50	kJ/mol	NIST
ΔfH°gas	82.10 ± 2.10	kJ/mol	NIST
ΔfH°gas	70.20 ± 1.60	kJ/mol	NIST
ΔfH°gas	62.00 ± 2.30	kJ/mol	NIST
ΔfH°gas	99.60	kJ/mol	NIST
ΔfH°liquid	[24.00; 43.40]	kJ/mol
ΔfH°liquid	43.40 ± 2.00	kJ/mol	NIST
ΔfH°liquid	24.00 ± 2.20	kJ/mol	NIST
ΔfH°solid	31.00 ± 1.10	kJ/mol	NIST
ΔfusH°	13.56	kJ/mol	Joback Calculated Property
ΔsubH°	[38.70; 39.20]	kJ/mol
ΔsubH°	Outlier 38.70 ± 0.70	kJ/mol	NIST
ΔsubH°	39.20 ± 1.10	kJ/mol	NIST
ΔsubH°	39.20 ± 1.10	kJ/mol	NIST
ΔsubH°	39.20	kJ/mol	NIST
ΔsubH°	39.20 ± 1.10	kJ/mol	NIST
ΔsubH°	39.20 ± 1.10	kJ/mol	NIST
ΔsubH°	39.20	kJ/mol	NIST
ΔvapH°	[38.00; 38.70]	kJ/mol
ΔvapH°	38.50	kJ/mol	NIST
ΔvapH°	38.70 ± 0.70	kJ/mol	NIST
ΔvapH°	38.70	kJ/mol	NIST
ΔvapH°	38.00 ± 0.08	kJ/mol	NIST
ΔvapH°	38.00	kJ/mol	NIST
IE	[8.70; 9.40]	eV
IE	8.70	eV	NIST
IE	8.92 ± 0.01	eV	NIST
IE	9.02	eV	NIST
IE	9.37	eV	NIST
IE	9.40	eV	NIST
logPoct/wat	1.662		Crippen Calculated Property
McVol	76.910	ml/mol	McGowan Calculated Property
Inp	[857.00; 857.00]
Inp	857.00		NIST
Inp	857.00		NIST
Tfus	372.03	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[110.20; 129.00]	J/mol×K	[297.00; 298.15]
Cp,solid	110.20	J/mol×K	297.00	NIST
Cp,solid	129.00	J/mol×K	298.15	NIST
ΔvapH	38.30	kJ/mol	319.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[95.70; 322.78]	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			-1.38020e+02
Coefficient B			1.11420e+00
Coefficient C			-1.05500e-03
Coefficient D			4.01600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	95.70	J/mol×K	273.00	Calculated Property
Cp,gas	141.90	J/mol×K	353.78	Calculated Property
Cp,gas	179.89	J/mol×K	434.56	Calculated Property
Cp,gas	210.95	J/mol×K	515.33	Calculated Property
Cp,gas	236.34	J/mol×K	596.11	Calculated Property
Cp,gas	257.34	J/mol×K	676.89	Calculated Property
Cp,gas	275.21	J/mol×K	757.67	Calculated Property
Cp,gas	291.23	J/mol×K	838.44	Calculated Property
Cp,gas	306.66	J/mol×K	919.22	Calculated Property
Cp,gas	322.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000673; 0.0007198]	Pa×s	[225.27; 392.67]	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			-4.04704e+00
Coefficient B			-1.25239e+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.			225.27
Temperature range, max.			392.67
η	0.0000673	Pa×s	225.27	Calculated Property
η	0.0001028	Pa×s	243.87	Calculated Property
η	0.0001480	Pa×s	262.47	Calculated Property
η	0.0002029	Pa×s	281.07	Calculated Property
η	0.0002675	Pa×s	299.67	Calculated Property
η	0.0003415	Pa×s	318.27	Calculated Property
η	0.0004244	Pa×s	336.87	Calculated Property
η	0.0005156	Pa×s	355.47	Calculated Property
η	0.0006143	Pa×s	374.07	Calculated Property
η	0.0007198	Pa×s	392.67	Calculated Property

Similar Compounds

Find more compounds similar to Tricyclo[2.2.1.0(2,6)]heptane.

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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