Chemical Properties of 3,6-Dihydrochamazulene (CAS 18454-88-1)

InChI

InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-6,9H,4,7-8H2,1-3H3

InChI Key

NVMJWYJTLVURAS-UHFFFAOYSA-N

Formula

C14H18

SMILES

CCC1=CC2=C(CC=C2C)C(C)=CC1

Molecular Weight¹

186.29

CAS

18454-88-1

• 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).
• 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°	20.69	kJ/mol	Joback Calculated Property
logPoct/wat	4.319		Crippen Calculated Property
McVol	169.200	ml/mol	McGowan Calculated Property
Inp	[1518.70; 1518.70]
Inp	1518.70		NIST
Inp	1518.70		NIST
Ip	2350.00		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, Enthalpy of vaporization 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	[218.35; 554.47]	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			-4.00690e+01
Coefficient B			1.12876e+00
Coefficient C			-7.17320e-04
Coefficient D			1.83100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	218.35	J/mol×K	273.00	Calculated Property
Cp,gas	277.59	J/mol×K	353.78	Calculated Property
Cp,gas	330.01	J/mol×K	434.56	Calculated Property
Cp,gas	376.18	J/mol×K	515.33	Calculated Property
Cp,gas	416.68	J/mol×K	596.11	Calculated Property
Cp,gas	452.10	J/mol×K	676.89	Calculated Property
Cp,gas	483.01	J/mol×K	757.67	Calculated Property
Cp,gas	509.99	J/mol×K	838.44	Calculated Property
Cp,gas	533.62	J/mol×K	919.22	Calculated Property
Cp,gas	554.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012701; 0.0002889]	Pa×s	[343.46; 562.35]	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			-1.04727e+01
Coefficient B			1.30652e+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.			343.46
Temperature range, max.			562.35
η	0.0012701	Pa×s	343.46	Calculated Property
η	0.0009876	Pa×s	367.78	Calculated Property
η	0.0007923	Pa×s	392.10	Calculated Property
η	0.0006522	Pa×s	416.42	Calculated Property
η	0.0005485	Pa×s	440.75	Calculated Property
η	0.0004697	Pa×s	465.07	Calculated Property
η	0.0004085	Pa×s	489.39	Calculated Property
η	0.0003600	Pa×s	513.71	Calculated Property
η	0.0003209	Pa×s	538.03	Calculated Property
η	0.0002889	Pa×s	562.35	Calculated Property

Similar Compounds

Find more compounds similar to 3,6-Dihydrochamazulene.

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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