Chemical Properties of Bicyclo[3.1.1]heptane-2-methanol, 6,6-dimethyl- (CAS 514-99-8)

InChI

InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3

InChI Key

LDWAIHWGMRVEFR-UHFFFAOYSA-N

Formula

C10H18O

SMILES

CC1(C)C2CCC(CO)C1C2

Molecular Weight¹

154.25

CAS

514-99-8

Other Names

• 6,6-Dimethyl-bicyclo[3.1.1]heptane-2-methanol
• Myrtanol
• (1«alpha»,2«alpha»,5«alpha»)-6,6-dimethylbicyclo[3.1.1]heptane-2-methanol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ΔfusH°	15.76	kJ/mol	Joback Calculated Property
logPoct/wat	2.051		Crippen Calculated Property
McVol	135.910	ml/mol	McGowan Calculated Property
Inp	[1240.00; 1262.40]
Inp	1257.10		NIST
Inp	1250.00		NIST
Inp	1258.00		NIST
Inp	1249.00		NIST
Inp	1262.00		NIST
Inp	1262.40		NIST
Inp	1256.00		NIST
Inp	1249.00		NIST
Inp	1240.00		NIST
I	[1847.00; 1889.00]
I	1889.00		NIST
I	1876.00		NIST
I	1889.00		NIST
I	1889.00		NIST
I	Outlier 1847.00		NIST
I	1876.00		NIST
Tboil	496.11	K	Relay (1.0) Calculated Property
Tfus	377.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[178.95; 535.81]	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			-1.44629e+02
Coefficient B			1.51894e+00
Coefficient C			-1.36640e-03
Coefficient D			5.27900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	178.95	J/mol×K	273.00	Calculated Property
Cp,gas	245.10	J/mol×K	353.78	Calculated Property
Cp,gas	300.73	J/mol×K	434.56	Calculated Property
Cp,gas	347.51	J/mol×K	515.33	Calculated Property
Cp,gas	387.10	J/mol×K	596.11	Calculated Property
Cp,gas	421.19	J/mol×K	676.89	Calculated Property
Cp,gas	451.43	J/mol×K	757.67	Calculated Property
Cp,gas	479.51	J/mol×K	838.44	Calculated Property
Cp,gas	507.08	J/mol×K	919.22	Calculated Property
Cp,gas	535.81	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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