Chemical Properties of [1,1'-Bicyclohexyl]-2-one (CAS 90-42-6)

InChI

InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2

InChI Key

UOBQDYFTAJKQAL-UHFFFAOYSA-N

Formula

C12H20O

SMILES

O=C1CCCCC1C1CCCCC1

Molecular Weight¹

180.29

CAS

90-42-6

Other Names

• Cyclohexanone, 2-cyclohexyl-
• Lavamenthe
• 2-Cyclohexylcyclohexanone

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-7189.49 ± 0.98	kJ/mol	NIST
ΔfH°gas	-324.00 ± 1.50	kJ/mol	NIST
ΔfH°solid	-391.00 ± 1.40	kJ/mol	NIST
ΔfusH°	10.02	kJ/mol	Joback Calculated Property
ΔvapH°	65.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-3.51		Relay (1.0) Calculated Property
logPoct/wat	3.326		Crippen Calculated Property
McVol	159.790	ml/mol	McGowan Calculated Property
Inp	[1496.00; 1496.00]
Inp	1496.00		NIST
Inp	1496.00		NIST
I	1975.00		NIST
Tboil	535.67	K	Relay (1.0) Calculated Property
Tc	787.00 ± 35.00	K	NIST
Tfus	321.18	K	Relay (1.0) Calculated Property
Ttriple	277.00 ± 1.00	K	NIST

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[428.54; 553.62]	J/mol×K	[580.88; 828.16]
Cp,gas	428.54	J/mol×K	580.88	Joback Calculated Property
Cp,gas	453.38	J/mol×K	622.09	Joback Calculated Property
Cp,gas	476.60	J/mol×K	663.31	Joback Calculated Property
Cp,gas	498.22	J/mol×K	704.52	Joback Calculated Property
Cp,gas	518.25	J/mol×K	745.73	Joback Calculated Property
Cp,gas	536.71	J/mol×K	786.95	Joback Calculated Property
Cp,gas	553.62	J/mol×K	828.16	Joback Calculated Property
ΔfusH	18.00	kJ/mol	277.00	NIST

Similar Compounds

Find more compounds similar to [1,1'-Bicyclohexyl]-2-one.

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.