Chemical Properties of (+)-5-Hydroxymarsupellol acetate

InChI

InChI=1S/C19H28O4/c1-10-13-14-15(19(13,6)9-7-8-18(14,4)5)17(23-12(3)21)16(10)22-11(2)20/h13-17H,1,7-9H2,2-6H3/t13?,14?,15?,16-,17?,19?/m0/s1

InChI Key

SYNMREOKVHJLFP-ZZKWDYDOSA-N

Formula

C19H28O4

SMILES

C=C1C(OC(C)=O)C(OC(C)=O)C2C3C1C2(C)CCCC3(C)C

Molecular Weight¹

320.42

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.5472		Relay (1.0) Calculated Property
ΔfG°	-189.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-817.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.27	kJ/mol	Joback Calculated Property
ΔvapH°	99.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-3.97		Relay (1.0) Calculated Property
logPoct/wat	3.498		Crippen Calculated Property
McVol	256.570	ml/mol	McGowan Calculated Property
Pc	1558.58	kPa	Joback Calculated Property
Inp	[1856.00; 1856.00]
Inp	1856.00		NIST
Inp	1856.00		NIST
Tboil	585.39	K	Relay (1.0) Calculated Property
Tc	851.58	K	Relay (1.0) Calculated Property
Tfus	372.35	K	Relay (1.0) Calculated Property
Vc	0.901	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[845.15; 975.55]	J/mol×K	[796.42; 1014.11]
Cp,gas	845.15	J/mol×K	796.42	Joback Calculated Property
Cp,gas	866.94	J/mol×K	832.70	Joback Calculated Property
Cp,gas	888.41	J/mol×K	868.98	Joback Calculated Property
Cp,gas	909.79	J/mol×K	905.27	Joback Calculated Property
Cp,gas	931.29	J/mol×K	941.55	Joback Calculated Property
Cp,gas	953.13	J/mol×K	977.83	Joback Calculated Property
Cp,gas	975.55	J/mol×K	1014.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to (+)-5-Hydroxymarsupellol acetate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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