Chemical Properties of [1R-(1«alpha»,2«beta»,3«beta»,5«alpha»)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol (CAS 2734-31-8)

InChI

InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1

InChI Key

REPVLJRCJUVQFA-XAVMHZPKSA-N

Formula

C10H18O

SMILES

CC1C(O)CC2CC1C2(C)C

Molecular Weight¹

154.25

CAS

2734-31-8

Other Names

• Bicyclo[3.1.1]heptan-3-ol, 2,6,6-trimethyl-, [1r-(1«alpha»,2«beta»,3«beta»,5«alpha»)]-

• C_p,gas : Ideal gas 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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
ΔfH°gas	[-184.00; -180.00]	kJ/mol
ΔfH°gas	-184.00 ± 8.40	kJ/mol	NIST
ΔfH°gas	-180.00 ± 8.40	kJ/mol	NIST
ΔfusH°	16.83	kJ/mol	Joback Calculated Property
ΔvapH°	73.91	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.049		Crippen Calculated Property
McVol	135.910	ml/mol	McGowan Calculated Property
Tboil	482.61	K	Relay (1.0) Calculated Property
Tfus	386.59	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[355.58; 441.89]	J/mol×K	[524.56; 717.69]
Cp,gas	355.58	J/mol×K	524.56	Joback Calculated Property
Cp,gas	372.10	J/mol×K	556.75	Joback Calculated Property
Cp,gas	387.63	J/mol×K	588.94	Joback Calculated Property
Cp,gas	402.28	J/mol×K	621.13	Joback Calculated Property
Cp,gas	416.14	J/mol×K	653.31	Joback Calculated Property
Cp,gas	429.31	J/mol×K	685.50	Joback Calculated Property
Cp,gas	441.89	J/mol×K	717.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to [1R-(1«alpha»,2«beta»,3«beta»,5«alpha»)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol.

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.
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