Chemical Properties of 2H-1-Benzopyran, 3,4,4a,5,6,8a-hexahydro-2,5,5,8a-tetramethyl-, (2«alpha»,4a«alpha»,8a«alpha»)- (CAS 41678-32-4)

InChI

InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3

InChI Key

IVTQSEFLDHBCDZ-UHFFFAOYSA-N

Formula

C13H22O

SMILES

CC1CCC2C(C)(C)CC=CC2(C)O1

Molecular Weight¹

194.31

CAS

41678-32-4

Other Names

• (2«alpha»,4a«alpha»,8a«alpha»)-3,4,4a,5,6,8a-Hexahydro-2,5,5,8a-tetramethyl-2H-1-benzopyran
• Dihydroedulan II
• Edulan II dihydro
• Dihydroedulan II (cis)

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	16.04	kJ/mol	Joback Calculated Property
logPoct/wat	3.546		Crippen Calculated Property
McVol	173.880	ml/mol	McGowan Calculated Property
Inp	[1296.00; 1318.00]
Inp	1318.00		NIST
Inp	1318.00		NIST
Inp	1296.00		NIST
Inp	1318.00		NIST
I	[1569.00; 1569.00]
I	1569.00		NIST
I	1569.00		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	[222.37; 672.80]	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			-1.92900e+02
Coefficient B			1.97408e+00
Coefficient C			-1.86598e-03
Coefficient D			7.57600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	222.37	J/mol×K	273.00	Calculated Property
Cp,gas	305.49	J/mol×K	353.78	Calculated Property
Cp,gas	374.75	J/mol×K	434.56	Calculated Property
Cp,gas	432.55	J/mol×K	515.33	Calculated Property
Cp,gas	481.28	J/mol×K	596.11	Calculated Property
Cp,gas	523.34	J/mol×K	676.89	Calculated Property
Cp,gas	561.13	J/mol×K	757.67	Calculated Property
Cp,gas	597.04	J/mol×K	838.44	Calculated Property
Cp,gas	633.46	J/mol×K	919.22	Calculated Property
Cp,gas	672.80	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2H-1-Benzopyran, 3,4,4a,5,6,8a-hexahydro-2,5,5,8a-tetramethyl-, (2«alpha»,4a«alpha»,8a«alpha»)-.

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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