Chemical Properties of 4-epi-Marsupellol

InChI

InChI=1S/C14H22O/c1-8-10(15)7-9-12-11(8)14(9,4)6-5-13(12,2)3/h9-12,15H,1,5-7H2,2-4H3/t9?,10-,11?,12?,14?/m1/s1

InChI Key

BYWVWPAVZNWJQI-CZKGIMFJSA-N

Formula

C14H22O

SMILES

C=C1C(O)CC2C3C1C2(C)CCC3(C)C

Molecular Weight¹

206.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	119.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-218.58	kJ/mol	Joback Calculated Property
ΔfusH°	17.87	kJ/mol	Joback Calculated Property
ΔvapH°	60.28	kJ/mol	Joback Calculated Property
log10WS	-3.39		Crippen Calculated Property
logPoct/wat	2.996		Crippen Calculated Property
McVol	177.110	ml/mol	McGowan Calculated Property
Pc	2391.19	kPa	Joback Calculated Property
Inp	[1614.00; 1614.00]
Inp	1614.00		NIST
Inp	1614.00		NIST
Tboil	622.02	K	Joback Calculated Property
Tc	826.45	K	Joback Calculated Property
Tfus	407.42	K	Joback Calculated Property
Vc	0.678	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[520.17; 617.72]	J/mol×K	[622.02; 826.45]
Cp,gas	520.17	J/mol×K	622.02	Joback Calculated Property
Cp,gas	537.95	J/mol×K	656.09	Joback Calculated Property
Cp,gas	554.83	J/mol×K	690.16	Joback Calculated Property
Cp,gas	571.03	J/mol×K	724.23	Joback Calculated Property
Cp,gas	586.77	J/mol×K	758.30	Joback Calculated Property
Cp,gas	602.26	J/mol×K	792.37	Joback Calculated Property
Cp,gas	617.72	J/mol×K	826.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-epi-Marsupellol.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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