Chemical Properties of (R,1E,5E,9E)-1,5,9-Trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene (CAS 31570-39-5)

InChI

InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1

InChI Key

VWSPQDDPRITBAM-KPGNMOGWSA-N

Formula

C20H32

SMILES

C=C(C)C1CC=C(C)CCC=C(C)CCC=C(C)CC1

Molecular Weight¹

272.47

CAS

31570-39-5

Other Names

• 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, (1E,5E,9E,12R)-
• 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, [R-(E,E,E)]-
• 1,5,9-Cyclotetradecatriene, 13-isopropenyl-2,6,10-trimethyl-, (-)-
• (-)-Cembrene A
• Cembrene A
• Neocembrene A
• (R)-(-)-Cembrene A
• Neocembrene
• CEMBRENE A (711293 K111)
• 3E-Cembrene A
• (E)-3-Cembrene A

• 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).
• 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
ΔfG°	185.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-196.52	kJ/mol	Joback Calculated Property
ΔfusH°	22.50	kJ/mol	Joback Calculated Property
ΔvapH°	64.19	kJ/mol	Joback Calculated Property
log10WS	-7.26		Crippen Calculated Property
logPoct/wat	6.762		Crippen Calculated Property
McVol	264.600	ml/mol	McGowan Calculated Property
Pc	1453.46	kPa	Joback Calculated Property
Inp	[1917.00; 1970.00]
Inp	1941.00		NIST
Inp	1956.00		NIST
Inp	1959.00		NIST
Inp	1960.00		NIST
Inp	1960.00		NIST
Inp	Outlier 1917.00		NIST
Inp	1970.00		NIST
Inp	1956.00		NIST
Inp	1960.00		NIST
Inp	Outlier 1917.00		NIST
Inp	1961.00		NIST
Inp	1959.00		NIST
Inp	1951.00		NIST
Inp	1959.00		NIST
Inp	1959.00		NIST
Inp	1959.00		NIST
Inp	1941.00		NIST
Tboil	719.69	K	Joback Calculated Property
Tc	956.28	K	Joback Calculated Property
Tfus	318.50	K	Joback Calculated Property
Vc	0.965	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[773.61; 903.08]	J/mol×K	[719.69; 956.28]
Cp,gas	773.61	J/mol×K	719.69	Joback Calculated Property
Cp,gas	800.41	J/mol×K	759.12	Joback Calculated Property
Cp,gas	825.14	J/mol×K	798.55	Joback Calculated Property
Cp,gas	847.79	J/mol×K	837.98	Joback Calculated Property
Cp,gas	868.34	J/mol×K	877.42	Joback Calculated Property
Cp,gas	886.78	J/mol×K	916.85	Joback Calculated Property
Cp,gas	903.08	J/mol×K	956.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to (R,1E,5E,9E)-1,5,9-Trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.