Chemical Properties of Bicyclo[3.1.1]heptane, 2,6,6-trimethyl- (CAS 473-55-2)

InChI

InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3

InChI Key

XOKSLPVRUOBDEW-UHFFFAOYSA-N

Formula

C10H18

SMILES

CC1CCC2CC1C2(C)C

Molecular Weight¹

138.25

CAS

473-55-2

Other Names

• 1a,2b,5a-2,6,6-Trimethylbicyclo(3.1.1)heptane
• 2,6,6-Trimethylbicyclo(3.1.1)heptane
• 2,6,6-Trimethylbicyclo[3.1.1]heptane
• Dihydropinene
• Pinane

• 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).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : 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°liquid	-6332.90	kJ/mol	NIST
ΔfH°gas	-70.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.67	kJ/mol	Joback Calculated Property
logPoct/wat	3.079		Crippen Calculated Property
McVol	130.040	ml/mol	McGowan Calculated Property
Inp	1002.00		NIST
I	1129.00		NIST
Tboil	[438.00; 441.75]	K
Tboil	440.90 ± 2.00	K	NIST
Tboil	438.00 ± 4.00	K	NIST
Tboil	441.75 ± 0.30	K	NIST
Tfus	[193.05; 220.00]	K
Tfus	220.00 ± 1.00	K	NIST
Tfus	193.05 ± 0.30	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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,gas	[287.14; 390.03]	J/mol×K	[437.05; 642.39]
Cp,gas	287.14	J/mol×K	437.05	Joback Calculated Property
Cp,gas	307.41	J/mol×K	471.27	Joback Calculated Property
Cp,gas	326.26	J/mol×K	505.50	Joback Calculated Property
Cp,gas	343.82	J/mol×K	539.72	Joback Calculated Property
Cp,gas	360.22	J/mol×K	573.94	Joback Calculated Property
Cp,gas	375.58	J/mol×K	608.17	Joback Calculated Property
Cp,gas	390.03	J/mol×K	642.39	Joback Calculated Property
Cp,liquid	[231.00; 302.90]	J/mol×K	[310.00; 420.00]
Cp,liquid	231.00	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	231.40	J/mol×K	311.00	NIST
Cp,liquid	231.80	J/mol×K	313.00	NIST
Cp,liquid	234.70	J/mol×K	320.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	239.00	J/mol×K	330.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	243.90	J/mol×K	340.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	249.30	J/mol×K	350.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	255.30	J/mol×K	360.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	261.80	J/mol×K	370.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	268.90	J/mol×K	380.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	276.60	J/mol×K	390.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	284.80	J/mol×K	400.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	293.60	J/mol×K	410.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	302.90	J/mol×K	420.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-.

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
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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