Chemical Properties of Androencecalinol

InChI

InChI=1S/C12H12O2/c1-3-9-7-10-5-4-6-14-12(10)8-11(9)13-2/h3-5,7-8H,1,6H2,2H3

InChI Key

NQHVGEQCFZFRTI-UHFFFAOYSA-N

Formula

C12H12O2

SMILES

C=Cc1cc2c(cc1OC)OCC=C2

Molecular Weight¹

188.23

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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	[196.32; 463.84]	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			-1.27200e+01
Coefficient B			9.12020e-01
Coefficient C			-5.73560e-04
Coefficient D			1.38100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.32	J/mol×K	273.00	Calculated Property
Cp,gas	244.26	J/mol×K	353.78	Calculated Property
Cp,gas	286.63	J/mol×K	434.56	Calculated Property
Cp,gas	323.85	J/mol×K	515.33	Calculated Property
Cp,gas	356.38	J/mol×K	596.11	Calculated Property
Cp,gas	384.65	J/mol×K	676.89	Calculated Property
Cp,gas	409.10	J/mol×K	757.67	Calculated Property
Cp,gas	430.15	J/mol×K	838.44	Calculated Property
Cp,gas	448.25	J/mol×K	919.22	Calculated Property
Cp,gas	463.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012649; 0.0002791]	Pa×s	[355.44; 563.83]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.07614e+01
Coefficient B			1.45326e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			355.44
Temperature range, max.			563.83
η	0.0012649	Pa×s	355.44	Calculated Property
η	0.0009851	Pa×s	378.59	Calculated Property
η	0.0007896	Pa×s	401.75	Calculated Property
η	0.0006483	Pa×s	424.90	Calculated Property
η	0.0005433	Pa×s	448.06	Calculated Property
η	0.0004632	Pa×s	471.21	Calculated Property
η	0.0004009	Pa×s	494.37	Calculated Property
η	0.0003515	Pa×s	517.52	Calculated Property
η	0.0003117	Pa×s	540.68	Calculated Property
η	0.0002791	Pa×s	563.83	Calculated Property

Similar Compounds

Find more compounds similar to Androencecalinol.

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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