Chemical Properties of 9H-Naphtho[2,1-b]pyran-9-one, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3R-(3«alpha»,4a«beta»,6a«alpha»,10a«beta»,10b«alpha»)]- (CAS 1231-34-1)

InChI

InChI=1S/C20H32O2/c1-7-18(4)10-8-16-19(5)13-14(21)12-17(2,3)15(19)9-11-20(16,6)22-18/h7,15-16H,1,8-13H2,2-6H3

InChI Key

VYNOMUZYZAXYKN-UHFFFAOYSA-N

Formula

C20H32O2

SMILES

C=CC1(C)CCC2C(C)(CCC3C(C)(C)CC(=O)CC32C)O1

Molecular Weight¹

304.47

CAS

1231-34-1

Other Names

• Labd-14-en-2-one, 8,13-epoxy-, (13R)-
• 2-Oxomanoyl oxide
• 2-keto-manoyl oxide
• 9H-Naphtho[2,1-b]pyran-9-one, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, (3R,4aR,6aS,10aS,10bR)-
• 3,4a,7,7,10a-Pentamethyl-3-vinyldodecahydro-9H-benzo[f]chromen-9-one-, [3R-(3«alpha»,4a«beta»,6a«alpha»,10a«beta»,10b«alpha»)]-

• 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	0.4575		Relay (1.0) Calculated Property
ΔfG°	73.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-464.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.69	kJ/mol	Joback Calculated Property
ΔvapH°	84.78	kJ/mol	Relay (1.0) Calculated Property
IE	8.53	eV	Relay (1.0) Calculated Property
log10WS	-3.79		Relay (1.0) Calculated Property
logPoct/wat	4.922		Crippen Calculated Property
McVol	263.220	ml/mol	McGowan Calculated Property
Pc	1633.81	kPa	Joback Calculated Property
Inp	[2206.00; 2208.00]
Inp	2208.00		NIST
Inp	2206.00		NIST
Inp	2208.00		NIST
Tboil	622.46	K	Relay (1.0) Calculated Property
Tc	869.94	K	Relay (1.0) Calculated Property
Tfus	369.42	K	Relay (1.0) Calculated Property
Vc	0.940	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[868.91; 1065.44]	J/mol×K	[776.97; 1028.96]
Cp,gas	868.91	J/mol×K	776.97	Joback Calculated Property
Cp,gas	898.17	J/mol×K	818.97	Joback Calculated Property
Cp,gas	928.02	J/mol×K	860.97	Joback Calculated Property
Cp,gas	959.05	J/mol×K	902.96	Joback Calculated Property
Cp,gas	991.90	J/mol×K	944.96	Joback Calculated Property
Cp,gas	1027.15	J/mol×K	986.96	Joback Calculated Property
Cp,gas	1065.44	J/mol×K	1028.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to 9H-Naphtho[2,1-b]pyran-9-one, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3R-(3«alpha»,4a«beta»,6a«alpha»,10a«beta»,10b«alpha»)]-.

Sources

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

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