Chemical Properties of 2H-1-Benzopyran, 3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl-, trans- (CAS 41678-29-9)

InChI

InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3/t10-,13+/m1/s1

InChI Key

HUXGOQHTDHIKSS-MFKMUULPSA-N

Formula

C13H20O

SMILES

CC1CC=C2C(C)(C)CC=CC2(C)O1

Molecular Weight¹

192.30

CAS

41678-29-9

Other Names

• Edulan I
• trans-Edulan

• 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°	15.81	kJ/mol	Joback Calculated Property
logPoct/wat	3.466		Crippen Calculated Property
McVol	169.580	ml/mol	McGowan Calculated Property
Inp	[1309.00; 1326.00]
Inp	1315.00		NIST
Inp	1314.00		NIST
Inp	1313.00		NIST
Inp	1309.00		NIST
Inp	1309.00		NIST
Inp	1321.00		NIST
Inp	1326.00		NIST
I	[1602.00; 1620.00]
I	1620.00		NIST
I	1602.00		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	[216.18; 631.80]	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			-1.76760e+02
Coefficient B			1.88508e+00
Coefficient C			-1.84162e-03
Coefficient D			7.65100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	216.18	J/mol×K	273.00	Calculated Property
Cp,gas	293.52	J/mol×K	353.78	Calculated Property
Cp,gas	357.43	J/mol×K	434.56	Calculated Property
Cp,gas	410.32	J/mol×K	515.33	Calculated Property
Cp,gas	454.61	J/mol×K	596.11	Calculated Property
Cp,gas	492.72	J/mol×K	676.89	Calculated Property
Cp,gas	527.08	J/mol×K	757.67	Calculated Property
Cp,gas	560.10	J/mol×K	838.44	Calculated Property
Cp,gas	594.20	J/mol×K	919.22	Calculated Property
Cp,gas	631.80	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2H-1-Benzopyran, 3,5,6,8a-tetrahydro-2,5,5,8a-tetramethyl-, trans-.

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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