Chemical Properties of 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-,(4«alpha»,4a«alpha»,8a«beta»)- (CAS 19700-21-1)

InChI

InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1

InChI Key

JLPUXFOGCDVKGO-GRYCIOLGSA-N

Formula

C12H22O

SMILES

CC1CCCC2(C)CCCCC12O

Molecular Weight¹

182.30

CAS

19700-21-1

Other Names

• 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, [4S-(4«alpha»,4a«alpha»,8a«beta»)]-
• Geosmin
• 4a-«alpha»-(2H)-Naphthol, octahydro-4-«alpha»,8a-«beta»-dimethyl-
• [4S-(4«alpha»,4a«alpha»,8a«beta»)]-octahydro-4,8a-dimethyl-4a(2H)-naphthol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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.
• 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°	7.27	kJ/mol	Joback Calculated Property
ΔvapH°	67.58	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
logPoct/wat	3.118		Crippen Calculated Property
McVol	164.090	ml/mol	McGowan Calculated Property
Inp	[1384.00; 1444.00]
Inp	1430.00		NIST
Inp	1439.00		NIST
Inp	1423.00		NIST
Inp	1430.00		NIST
Inp	1431.00		NIST
Inp	1417.00		NIST
Inp	1444.00		NIST
Inp	1423.00		NIST
Inp	1384.00		NIST
Inp	1384.00		NIST
Inp	1430.00		NIST
Inp	1384.00		NIST
Inp	1439.00		NIST
I	[1789.00; 1858.00]
I	1821.00		NIST
I	1808.00		NIST
I	1823.00		NIST
I	1810.00		NIST
I	Outlier 1858.00		NIST
I	1789.00		NIST
I	1789.00		NIST
Tboil	510.30	K	Relay (1.0) Calculated Property
Tfus	361.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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,gas	[454.91; 556.93]	J/mol×K	[592.51; 808.40]
Cp,gas	454.91	J/mol×K	592.51	Joback Calculated Property
Cp,gas	474.02	J/mol×K	628.49	Joback Calculated Property
Cp,gas	491.99	J/mol×K	664.47	Joback Calculated Property
Cp,gas	509.04	J/mol×K	700.46	Joback Calculated Property
Cp,gas	525.40	J/mol×K	736.44	Joback Calculated Property
Cp,gas	541.29	J/mol×K	772.42	Joback Calculated Property
Cp,gas	556.93	J/mol×K	808.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-,(4«alpha»,4a«alpha»,8a«beta»)-.

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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