Chemical Properties of Daucene (CAS 16661-00-0)

InChI

InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,11H,5-6,8-10H2,1-4H3

InChI Key

MGMBZNCFUFRSSP-UHFFFAOYSA-N

Formula

C15H24

SMILES

CC1=CCC2(C)CCC(C(C)C)=C2CC1

Molecular Weight¹

204.35

CAS

16661-00-0

Other Names

• Dauca-4,8-diene (Daucene)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	12.86	kJ/mol	Joback Calculated Property
ΔvapH°	63.34	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.869		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Inp	[1358.00; 1387.00]
Inp	1385.30		NIST
Inp	1380.00		NIST
Inp	1378.00		NIST
Inp	1382.00		NIST
Inp	1379.00		NIST
Inp	1380.00		NIST
Inp	1380.00		NIST
Inp	Outlier 1358.00		NIST
Inp	1380.00		NIST
Inp	1382.00		NIST
Inp	1380.00		NIST
Inp	1384.00		NIST
Inp	1380.00		NIST
Inp	1385.30		NIST
Inp	1380.00		NIST
Inp	1384.00		NIST
Inp	1387.00		NIST
Inp	1380.00		NIST
Inp	1370.00		NIST
Inp	1379.00		NIST
Inp	1378.00		NIST
Inp	1370.00		NIST
Inp	1370.00		NIST
Inp	1377.00		NIST
Inp	1382.00		NIST
Inp	1379.00		NIST
Inp	1384.00		NIST
Inp	1381.00		NIST
Inp	Outlier 1364.00		NIST
Inp	1381.00		NIST
Inp	1382.00		NIST
Inp	1380.00		NIST
Inp	1379.00		NIST
Inp	1381.00		NIST
I	[1486.00; 1504.00]
I	1487.00		NIST
I	1495.00		NIST
I	1486.00		NIST
I	1504.00		NIST
I	1504.00		NIST
I	1487.00		NIST
I	1504.00		NIST
Tboil	525.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[245.43; 689.27]	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			-1.30870e+02
Coefficient B			1.72608e+00
Coefficient C			-1.41164e-03
Coefficient D			5.05700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	245.43	J/mol×K	273.00	Calculated Property
Cp,gas	325.49	J/mol×K	353.78	Calculated Property
Cp,gas	394.13	J/mol×K	434.56	Calculated Property
Cp,gas	452.96	J/mol×K	515.33	Calculated Property
Cp,gas	503.56	J/mol×K	596.11	Calculated Property
Cp,gas	547.55	J/mol×K	676.89	Calculated Property
Cp,gas	586.51	J/mol×K	757.67	Calculated Property
Cp,gas	622.05	J/mol×K	838.44	Calculated Property
Cp,gas	655.77	J/mol×K	919.22	Calculated Property
Cp,gas	689.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Daucene.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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