Chemical Properties of 2H-Cyclohepta[b]furan-2-one, 6-[1-(acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene- (CAS 580-49-4)

InChI

InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3

InChI Key

DPSCQKGSAHTWSP-UHFFFAOYSA-N

Formula

C17H22O5

SMILES

C=C1C(=O)OC2CC(C)C(C(CC(C)=O)OC(C)=O)=CCC12

Molecular Weight¹

306.35

CAS

580-49-4

Other Names

• 2H-Cyclohepta[b]furan-2-one, 3,3a,4,7,8,8a-hexahydro-6-(1-hydroxy-3-oxobutyl)-7-methyl-3-methylene-, acetate, (3aR,7S,8aS)-
• Xanthinin

• 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	0.5926		Relay (... Calculated Property
ΔfG°	-342.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-853.17	kJ/mol	Relay (... Calculated Property
ΔfusH°	36.75	kJ/mol	Joback Calculated Property
ΔvapH°	99.47	kJ/mol	Relay (... Calculated Property
IE	8.71	eV	Relay (... Calculated Property
log10WS	-2.56		Relay (... Calculated Property
logPoct/wat	2.351		Crippen Calculated Property
McVol	236.520	ml/mol	McGowan Calculated Property
Pc	1826.28	kPa	Joback Calculated Property
Inp	[2383.00; 2383.00]
Inp	2383.00		NIST
Inp	2383.00		NIST
Tboil	612.46	K	Relay (... Calculated Property
Tc	837.42	K	Relay (... Calculated Property
Tfus	361.80	K	Relay (... Calculated Property
Vc	0.816	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[761.73; 835.67]	J/mol×K	[842.04; 1068.34]
Cp,gas	761.73	J/mol×K	842.04	Joback Calculated Property
Cp,gas	777.84	J/mol×K	879.76	Joback Calculated Property
Cp,gas	792.44	J/mol×K	917.47	Joback Calculated Property
Cp,gas	805.53	J/mol×K	955.19	Joback Calculated Property
Cp,gas	817.10	J/mol×K	992.91	Joback Calculated Property
Cp,gas	827.14	J/mol×K	1030.62	Joback Calculated Property
Cp,gas	835.67	J/mol×K	1068.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2H-Cyclohepta[b]furan-2-one, 6-[1-(acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-.

Sources

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

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