Chemical Properties of (E)-2-((8R,8aS)-8,8a-Dimethyl-3,4,6,7,8,8a-hexahydronaphthalen-2(1H)-ylidene)propyl formate (CAS 352457-47-7)

InChI

InChI=1S/C16H24O2/c1-12(10-18-11-17)14-7-8-15-6-4-5-13(2)16(15,3)9-14/h6,11,13H,4-5,7-10H2,1-3H3/b14-12+

InChI Key

SAHHFGUGGFKBSR-WYMLVPIESA-N

Formula

C16H24O2

SMILES

CC(COC=O)=C1CCC2=CCCC(C)C2(C)C1

Molecular Weight¹

248.36

CAS

352457-47-7

Other Names

• Isovalencenyl formate
• (E)-Eremophila-1(10),7(11)-dien-12-yl formate

• 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	0.4372		Relay (1.0) Calculated Property
ΔfG°	4.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-335.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.09	kJ/mol	Joback Calculated Property
ΔvapH°	83.15	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
log10WS	-4.01		Relay (1.0) Calculated Property
logPoct/wat	4.022		Crippen Calculated Property
McVol	213.420	ml/mol	McGowan Calculated Property
Pc	1998.33	kPa	Joback Calculated Property
Inp	[1800.00; 1800.00]
Inp	1800.00		NIST
Inp	1800.00		NIST
Tboil	579.13	K	Relay (1.0) Calculated Property
Tc	793.05	K	Relay (1.0) Calculated Property
Tfus	353.88	K	Relay (1.0) Calculated Property
Vc	0.705	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[609.60; 716.51]	J/mol×K	[678.02; 899.88]
Cp,gas	609.60	J/mol×K	678.02	Joback Calculated Property
Cp,gas	629.50	J/mol×K	715.00	Joback Calculated Property
Cp,gas	648.36	J/mol×K	751.97	Joback Calculated Property
Cp,gas	666.35	J/mol×K	788.95	Joback Calculated Property
Cp,gas	683.61	J/mol×K	825.93	Joback Calculated Property
Cp,gas	700.28	J/mol×K	862.91	Joback Calculated Property
Cp,gas	716.51	J/mol×K	899.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-2-((8R,8aS)-8,8a-Dimethyl-3,4,6,7,8,8a-hexahydronaphthalen-2(1H)-ylidene)propyl formate.

Sources

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

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