Chemical Properties of (4aS,5R,6S,8aS)-5-(2-(Furan-3-yl)ethyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid (CAS 24470-47-1)

InChI

InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)

InChI Key

HHWOKJDCJVESIF-UHFFFAOYSA-N

Formula

C20H28O3

SMILES

CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1

Molecular Weight¹

316.43

CAS

24470-47-1

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.7238		Relay (1.0) Calculated Property
ΔfG°	-40.89	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-467.19	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	125.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.48	eV	Relay (1.0) Calculated Property
log10WS	-4.51		Relay (1.0) Calculated Property
logPoct/wat	5.076		Crippen Calculated Property
McVol	260.490	ml/mol	McGowan Calculated Property
Pc	1658.98	kPa	Relay (1.0-beta) Calculated Property
Inp	[2536.10; 2536.10]
Inp	2536.10		NIST
Inp	2536.10		NIST
Tboil	654.64	K	Relay (1.0) Calculated Property
Tc	923.80	K	Relay (1.0) Calculated Property
Tfus	392.04	K	Relay (1.0) Calculated Property
Vc	0.898	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (4aS,5R,6S,8aS)-5-(2-(Furan-3-yl)ethyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.

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
• McGowan Method
• NIST Webbook

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