Chemical Properties of sedanolide (CAS 6415-59-4)

InChI

InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3

InChI Key

UPJFTVFLSIQQAV-UHFFFAOYSA-N

Formula

C12H18O2

SMILES

CCCCC1OC(=O)C2=CCCCC21

Molecular Weight¹

194.27

CAS

6415-59-4

Other Names

• (3S,3aR)-(-)-Sedanolide
• trans-Sedanolide
• trans-Neocnidilide
• Sedanolide, trans-
• 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-
• Neocnidilide

• 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.
• I : 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°	-53.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-387.28	kJ/mol	Joback Calculated Property
ΔfusH°	25.13	kJ/mol	Joback Calculated Property
ΔvapH°	52.36	kJ/mol	Joback Calculated Property
log10WS	-3.22		Crippen Calculated Property
logPoct/wat	2.828		Crippen Calculated Property
McVol	161.360	ml/mol	McGowan Calculated Property
Pc	2530.27	kPa	Joback Calculated Property
Inp	[1726.00; 1735.00]
Inp	1726.00		NIST
Inp	1735.00		NIST
I	[2550.00; 2618.00]
I	2550.00		NIST
I	2618.00		NIST
I	2550.00		NIST
Tboil	599.16	K	Joback Calculated Property
Tc	822.08	K	Joback Calculated Property
Tfus	358.39	K	Joback Calculated Property
Vc	0.612	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[437.41; 534.98]	J/mol×K	[599.16; 822.08]
Cp,gas	437.41	J/mol×K	599.16	Joback Calculated Property
Cp,gas	456.37	J/mol×K	636.31	Joback Calculated Property
Cp,gas	474.21	J/mol×K	673.47	Joback Calculated Property
Cp,gas	490.96	J/mol×K	710.62	Joback Calculated Property
Cp,gas	506.65	J/mol×K	747.77	Joback Calculated Property
Cp,gas	521.32	J/mol×K	784.93	Joback Calculated Property
Cp,gas	534.98	J/mol×K	822.08	Joback Calculated Property

Similar Compounds

Find more compounds similar to sedanolide.

Sources

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

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