Chemical Properties of epi-Marsupellol

InChI

InChI=1S/C15H26O/c1-11-12-10-14(2,3)7-5-8-15(12,4)9-6-13(11)16/h12-13,16H,1,5-10H2,2-4H3/t12?,13-,15?/m0/s1

InChI Key

IKSHWUGVGMWZTO-OWYJLGKBSA-N

Formula

C15H26O

SMILES

C=C1C(O)CCC2(C)CCCC(C)(C)CC12

Molecular Weight¹

222.37

• 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.
• 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°	12.85	kJ/mol	Joback Calculated Property
logPoct/wat	3.920		Crippen Calculated Property
McVol	202.060	ml/mol	McGowan Calculated Property
Inp	[1606.00; 1613.00]
Inp	1606.00		NIST
Inp	1613.00		NIST
Inp	1613.00		NIST
Tboil	568.66	K	Relay (1.0) Calculated Property
Tfus	364.88	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[258.02; 776.30]	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			-1.97360e+02
Coefficient B			2.12996e+00
Coefficient C			-1.89300e-03
Coefficient D			7.36700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	258.02	J/mol×K	273.00	Calculated Property
Cp,gas	351.87	J/mol×K	353.78	Calculated Property
Cp,gas	431.21	J/mol×K	434.56	Calculated Property
Cp,gas	498.38	J/mol×K	515.33	Calculated Property
Cp,gas	555.71	J/mol×K	596.11	Calculated Property
Cp,gas	605.53	J/mol×K	676.89	Calculated Property
Cp,gas	650.17	J/mol×K	757.67	Calculated Property
Cp,gas	691.96	J/mol×K	838.44	Calculated Property
Cp,gas	733.23	J/mol×K	919.22	Calculated Property
Cp,gas	776.30	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to epi-Marsupellol.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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