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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	22.79	kJ/mol	Joback Calculated Property
ΔvapH°	84.96	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	6.618		Crippen Calculated Property
McVol	264.600	ml/mol	McGowan 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
Ip	[2175.00; 2207.00]
Ip	2180.00		NIST
Ip	Outlier 2207.00		NIST
Ip	2181.00		NIST
Ip	2175.00		NIST
Ip	2181.00		NIST
Ip	2175.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[333.94; 916.67]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.95300e+01
Coefficient B			1.55260e+00
Coefficient C			-5.25200e-04
Coefficient D			-6.12000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	333.94	J/mol×K	273.00	Calculated Property
Cp,gas	431.30	J/mol×K	353.78	Calculated Property
Cp,gas	520.96	J/mol×K	434.56	Calculated Property
Cp,gas	602.72	J/mol×K	515.33	Calculated Property
Cp,gas	676.40	J/mol×K	596.11	Calculated Property
Cp,gas	741.79	J/mol×K	676.89	Calculated Property
Cp,gas	798.71	J/mol×K	757.67	Calculated Property
Cp,gas	846.96	J/mol×K	838.44	Calculated Property
Cp,gas	886.34	J/mol×K	919.22	Calculated Property
Cp,gas	916.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0041014; 0.0000130]	Pa×s	[319.98; 669.84]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.65154e+01
Coefficient B			3.52587e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			319.98
Temperature range, max.			669.84
η	0.0041014	Pa×s	319.98	Calculated Property
η	0.0012432	Pa×s	358.85	Calculated Property
η	0.0004758	Pa×s	397.73	Calculated Property
η	0.0002161	Pa×s	436.60	Calculated Property
η	0.0001117	Pa×s	475.48	Calculated Property
η	0.0000638	Pa×s	514.35	Calculated Property
η	0.0000394	Pa×s	553.22	Calculated Property
η	0.0000259	Pa×s	592.10	Calculated Property
η	0.0000180	Pa×s	630.97	Calculated Property
η	0.0000130	Pa×s	669.84	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

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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