Chemical Properties of 1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, methyl ester, [4aS-(4a«alpha»,5«alpha»,6«beta»,8a«beta»)]- (CAS 56630-98-9)

InChI

InChI=1S/C21H30O3/c1-15-8-11-21(3)17(19(22)23-4)6-5-7-18(21)20(15,2)12-9-16-10-13-24-14-16/h6,10,13-15,18H,5,7-9,11-12H2,1-4H3

InChI Key

QDSWHJNTSPBQME-UHFFFAOYSA-N

Formula

C21H30O3

SMILES

COC(=O)C1=CCCC2C1(C)CCC(C)C2(C)CCc1ccoc1

Molecular Weight¹

330.46

CAS

56630-98-9

Other Names

• Methyl (+)-hardwickiate

• 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	0.5749		Relay (1.0) Calculated Property
ΔfG°	13.00	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-441.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.42	eV	Relay (1.0) Calculated Property
log10WS	-5.09		Relay (1.0) Calculated Property
logPoct/wat	5.164		Crippen Calculated Property
McVol	274.580	ml/mol	McGowan Calculated Property
Pc	1427.77	kPa	Relay (1.0-beta) Calculated Property
Inp	[2455.20; 2455.20]
Inp	2455.20		NIST
Inp	2455.20		NIST
Tboil	640.78	K	Relay (1.0) Calculated Property
Tc	891.99	K	Relay (1.0) Calculated Property
Tfus	336.66	K	Relay (1.0) Calculated Property
Vc	0.958	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, methyl ester, [4aS-(4a«alpha»,5«alpha»,6«beta»,8a«beta»)]-.

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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