Chemical Properties of 1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, [S-(E,Z,E,E)]- (CAS 1898-13-1)

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/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11-/t20-/m0/s1

InChI Key

DMHADBQKVWXPPM-ZTAOLZRRSA-N

Formula

C20H32

SMILES

CC1=CCC=C(C)CCC=C(C)CCC(C(C)C)C=C1

Molecular Weight¹

272.47

CAS

1898-13-1

Other Names

• 1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl-, (+)-
• (S,1E,3Z,6E,10E)-14-Isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene
• Cembrene
• Thunbergen
• Thunbergene
• (1S,2E,7E,11E)-2,4(18),7,11-Cembratraene
• 1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, (1E,3Z,6E,10E,14S)-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• I : 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°	133.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-259.66	kJ/mol	Joback Calculated Property
ΔfusH°	22.79	kJ/mol	Joback Calculated Property
ΔvapH°	64.69	kJ/mol	Joback Calculated Property
log10WS	-7.02		Crippen Calculated Property
logPoct/wat	6.618		Crippen Calculated Property
McVol	264.600	ml/mol	McGowan Calculated Property
Pc	1450.14	kPa	Joback Calculated Property
Inp	[1916.00; 1964.00]
Inp	1951.00		NIST
Inp	1916.00		NIST
Inp	1935.00		NIST
Inp	1929.00		NIST
Inp	1932.00		NIST
Inp	1939.00		NIST
Inp	1930.00		NIST
Inp	1948.00		NIST
Inp	1924.00		NIST
Inp	1923.00		NIST
Inp	1941.00		NIST
Inp	1939.00		NIST
Inp	1947.00		NIST
Inp	1940.00		NIST
Inp	1939.00		NIST
Inp	1929.00		NIST
Inp	Outlier 1964.00		NIST
Inp	1926.00		NIST
Inp	1958.00		NIST
Inp	1939.00		NIST
I	[2175.00; 2207.00]
I	2180.00		NIST
I	Outlier 2207.00		NIST
I	2181.00		NIST
I	2175.00		NIST
I	2181.00		NIST
I	2175.00		NIST
Tboil	721.85	K	Joback Calculated Property
Tc	956.66	K	Joback Calculated Property
Tfus	319.98	K	Joback Calculated Property
Vc	0.963	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[774.53; 901.53]	J/mol×K	[721.85; 956.66]
Cp,gas	774.53	J/mol×K	721.85	Joback Calculated Property
Cp,gas	800.86	J/mol×K	760.98	Joback Calculated Property
Cp,gas	825.16	J/mol×K	800.12	Joback Calculated Property
Cp,gas	847.39	J/mol×K	839.25	Joback Calculated Property
Cp,gas	867.55	J/mol×K	878.39	Joback Calculated Property
Cp,gas	885.60	J/mol×K	917.52	Joback Calculated Property
Cp,gas	901.53	J/mol×K	956.66	Joback Calculated Property
η	[0.0000089; 0.0041014]	Pa×s	[319.98; 721.85]
η	0.0041014	Pa×s	319.98	Joback Calculated Property
η	0.0006090	Pa×s	386.96	Joback Calculated Property
η	0.0001588	Pa×s	453.94	Joback Calculated Property
η	0.0000585	Pa×s	520.91	Joback Calculated Property
η	0.0000270	Pa×s	587.89	Joback Calculated Property
η	0.0000146	Pa×s	654.87	Joback Calculated Property
η	0.0000089	Pa×s	721.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, [S-(E,Z,E,E)]-.

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.