Chemical Properties of 2-((2R,4aR,8aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)acrylaldehyde (CAS 4586-01-0)

InChI

InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,10,13-14H,2,4,6-9H2,1,3H3/t13-,14+,15-/m0/s1

InChI Key

NNWMSIPNQKPGRM-ZNMIVQPWSA-N

Formula

C15H22O

SMILES

C=C(C=O)C1CCC2(C)CCC=C(C)C2C1

Molecular Weight¹

218.33

CAS

4586-01-0

• 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	0.3794		Relay (1.0) Calculated Property
ΔfG°	135.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-122.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.78	kJ/mol	Joback Calculated Property
ΔvapH°	72.25	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-4.00		Relay (1.0) Calculated Property
logPoct/wat	3.904		Crippen Calculated Property
McVol	193.460	ml/mol	McGowan Calculated Property
Pc	2175.46	kPa	Joback Calculated Property
Inp	[1695.40; 1695.40]
Inp	1695.40		NIST
Inp	1695.40		NIST
Tboil	558.87	K	Relay (1.0) Calculated Property
Tc	800.42	K	Relay (1.0) Calculated Property
Tfus	263.83	K	Relay (1.0) Calculated Property
Vc	0.642	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[527.69; 638.01]	J/mol×K	[618.09; 845.12]
Cp,gas	527.69	J/mol×K	618.09	Joback Calculated Property
Cp,gas	548.77	J/mol×K	655.93	Joback Calculated Property
Cp,gas	568.56	J/mol×K	693.77	Joback Calculated Property
Cp,gas	587.20	J/mol×K	731.60	Joback Calculated Property
Cp,gas	604.88	J/mol×K	769.44	Joback Calculated Property
Cp,gas	621.77	J/mol×K	807.28	Joback Calculated Property
Cp,gas	638.01	J/mol×K	845.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-((2R,4aR,8aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)acrylaldehyde.

Sources

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

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