Chemical Properties of (1S,4R,5S)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene-8-carbaldehyde (CAS 352457-39-7)

InChI

InChI=1S/C15H22O/c1-11(2)14-5-4-12(3)15(14)8-6-13(10-16)7-9-15/h6,10,12,14H,1,4-5,7-9H2,2-3H3

InChI Key

SUKDSHSNIPECAU-UHFFFAOYSA-N

Formula

C15H22O

SMILES

C=C(C)C1CCC(C)C12CC=C(C=O)CC2

Molecular Weight¹

218.33

CAS

352457-39-7

Other Names

• 10-epi-Acora-3,11-dien-15-al
• Spiro[4.5]dec-7-ene-8-carboxaldehyde, 1-methyl-4-(1-methylethenyl)-, (1S,4R,5S)-
• TO BE ENTERED IN rabe-eo-04 to 07 (best spectrum)
• «beta»-Acoradienal

• 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	0.3587		Relay (1.0) Calculated Property
ΔfG°	135.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-87.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.78	kJ/mol	Joback Calculated Property
ΔvapH°	75.32	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-3.87		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	[1732.00; 1732.00]
Inp	1732.00		NIST
Inp	1732.00		NIST
Tboil	575.33	K	Relay (1.0) Calculated Property
Tc	801.33	K	Relay (1.0) Calculated Property
Tfus	277.67	K	Relay (1.0) Calculated Property
Vc	0.621	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 (1S,4R,5S)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene-8-carbaldehyde.

Sources

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

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