Chemical Properties of (E)-2-((8R,8aS)-8,8a-Dimethyl-3,4,6,7,8,8a-hexahydronaphthalen-2(1H)-ylidene)propan-1-ol (CAS 22387-74-2)

InChI

InChI=1S/C15H24O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h6,12,16H,4-5,7-10H2,1-3H3/b13-11-/t12-,15+/m0/s1

InChI Key

FXWSXJNUPFBCMQ-NVXNZCMISA-N

Formula

C15H24O

SMILES

CC(CO)=C1CCC2=CCCC(C)C2(C)C1

Molecular Weight¹

220.35

CAS

22387-74-2

Other Names

• 1-Propanol, 2-[(8R,8aS)-3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene]-, (2E)-
• 1-Propanol, 2-(3,4,6,7,8,8a-hexahydro-8,8a-dimethyl-2(1H)-naphthalenylidene)-, [8R-(2E,8«alpha»,8a«alpha»)]-
• 4«beta»H,5«alpha»-Eremophila-1(10),7(11)-dien-12-ol
• (+)-Isovalencenol
• Isovalencenol
• (E)-Isovalencenol
• (E)-Eremophila-1(10),7(11)-dien-12-ol

• 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	0.5365		Relay (1.0) Calculated Property
ΔfG°	63.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-203.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.11	kJ/mol	Joback Calculated Property
ΔvapH°	92.18	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
log10WS	-3.39		Relay (1.0) Calculated Property
logPoct/wat	3.842		Crippen Calculated Property
McVol	197.760	ml/mol	McGowan Calculated Property
Pc	2254.67	kPa	Joback Calculated Property
Inp	[1771.00; 1793.00]
Inp	1793.00		NIST
Inp	1783.00		NIST
Inp	1771.00		NIST
Tboil	578.82	K	Relay (1.0) Calculated Property
Tc	803.79	K	Relay (1.0) Calculated Property
Tfus	364.31	K	Relay (1.0) Calculated Property
Vc	0.655	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[570.61; 668.83]	J/mol×K	[676.24; 886.47]
Cp,gas	570.61	J/mol×K	676.24	Joback Calculated Property
Cp,gas	588.71	J/mol×K	711.28	Joback Calculated Property
Cp,gas	605.93	J/mol×K	746.32	Joback Calculated Property
Cp,gas	622.42	J/mol×K	781.36	Joback Calculated Property
Cp,gas	638.30	J/mol×K	816.40	Joback Calculated Property
Cp,gas	653.73	J/mol×K	851.43	Joback Calculated Property
Cp,gas	668.83	J/mol×K	886.47	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)propan-1-ol.

Sources

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

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