Chemical Properties of 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, cis- (CAS 6892-80-4)

InChI

InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14?,15-/m0/s1

InChI Key

BXGVVQADPFXGHD-LOACHALJSA-N

Formula

C15H26O

SMILES

CC1(O)CC=C2C(C)(C)CCCC2(C)CC1

Molecular Weight¹

222.37

CAS

6892-80-4

Other Names

• 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a«alpha»,7«beta»-tetramethyl-
• Widdrol

• 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_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	7.47	kJ/mol	Joback Calculated Property
logPoct/wat	4.064		Crippen Calculated Property
McVol	202.060	ml/mol	McGowan Calculated Property
Inp	[1570.00; 1651.00]
Inp	1616.60		NIST
Inp	Outlier 1651.00		NIST
Inp	1618.00		NIST
Inp	Outlier 1651.00		NIST
Inp	1592.00		NIST
Inp	1630.00		NIST
Inp	1602.00		NIST
Inp	1597.00		NIST
Inp	1592.00		NIST
Inp	1613.00		NIST
Inp	1606.00		NIST
Inp	1610.00		NIST
Inp	1570.00		NIST
Inp	1596.00		NIST
Inp	1587.00		NIST
Inp	1587.00		NIST
Inp	1587.00		NIST
Ip	[2178.00; 2179.00]
Ip	2179.00		NIST
Ip	2178.00		NIST
Ip	2179.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[251.40; 774.54]	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			-2.53500e+02
Coefficient B			2.45038e+00
Coefficient C			-2.49364e-03
Coefficient D			1.07130e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	251.40	J/mol×K	273.00	Calculated Property
Cp,gas	348.72	J/mol×K	353.78	Calculated Property
Cp,gas	428.34	J/mol×K	434.56	Calculated Property
Cp,gas	493.64	J/mol×K	515.33	Calculated Property
Cp,gas	548.02	J/mol×K	596.11	Calculated Property
Cp,gas	594.85	J/mol×K	676.89	Calculated Property
Cp,gas	637.53	J/mol×K	757.67	Calculated Property
Cp,gas	679.45	J/mol×K	838.44	Calculated Property
Cp,gas	723.99	J/mol×K	919.22	Calculated Property
Cp,gas	774.54	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, cis-.

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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