Chemical Properties of (3R,3aR,7R,8aS)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene (CAS 79120-98-2)

InChI

InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3

InChI Key

DYLPEFGBWGEFBB-UHFFFAOYSA-N

Formula

C15H24

SMILES

C=C1CCC23CC1C(C)(C)C2CCC3C

Molecular Weight¹

204.35

CAS

79120-98-2

Other Names

• 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, (3R,3aR,7R,8aS)-
• 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, [3R-(3«alpha»,3a«alpha»,7«alpha»,8a«alpha»)]-
• 1,7-Di-epi-«beta»-cedrene
• «beta»-Funebrene
• 1,7-di-epi-«alpha»-Cedrene
• Cedrene <1,7-di-epi-«alpha»>

• 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.
• 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°	260.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-72.81	kJ/mol	Joback Calculated Property
ΔfusH°	13.20	kJ/mol	Joback Calculated Property
ΔvapH°	46.31	kJ/mol	Joback Calculated Property
log10WS	-4.43		Crippen Calculated Property
logPoct/wat	4.415		Crippen Calculated Property
McVol	185.330	ml/mol	McGowan Calculated Property
Pc	2113.89	kPa	Joback Calculated Property
Inp	[1373.00; 1449.00]
Inp	1415.10		NIST
Inp	1415.10		NIST
Inp	1397.00		NIST
Inp	1449.00		NIST
Inp	1433.00		NIST
Inp	1411.00		NIST
Inp	1406.00		NIST
Inp	1393.00		NIST
Inp	1380.00		NIST
Inp	1399.00		NIST
Inp	Outlier 1373.00		NIST
Inp	1381.00		NIST
Inp	1446.00		NIST
Inp	1382.00		NIST
Inp	1449.00		NIST
Inp	1413.00		NIST
Inp	1422.00		NIST
Inp	1378.00		NIST
Inp	1446.00		NIST
Inp	1433.00		NIST
Inp	1399.00		NIST
Inp	1449.00		NIST
Inp	1422.00		NIST
Inp	1409.00		NIST
Inp	1409.00		NIST
Inp	1419.00		NIST
Inp	1415.00		NIST
Inp	1401.00		NIST
Inp	1414.00		NIST
Inp	1416.00		NIST
Inp	1434.00		NIST
Inp	1392.00		NIST
Inp	1416.00		NIST
Inp	1388.00		NIST
Inp	1423.00		NIST
Inp	1416.00		NIST
Inp	1392.00		NIST
Inp	1415.00		NIST
Inp	1414.00		NIST
Inp	1404.00		NIST
Inp	1404.00		NIST
Inp	1415.00		NIST
Inp	1413.00		NIST
Inp	1415.00		NIST
Inp	1397.00		NIST
Inp	1410.00		NIST
Inp	1419.00		NIST
I	[1569.00; 1618.00]
I	Outlier 1618.00		NIST
I	1569.00		NIST
I	1588.00		NIST
I	1591.00		NIST
I	1587.00		NIST
I	1594.00		NIST
I	1587.00		NIST
I	1594.00		NIST
I	1588.00		NIST
I	1591.00		NIST
Tboil	561.66	K	Joback Calculated Property
Tc	785.91	K	Joback Calculated Property
Tfus	358.59	K	Joback Calculated Property
Vc	0.709	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[501.94; 623.10]	J/mol×K	[561.66; 785.91]
Cp,gas	501.94	J/mol×K	561.66	Joback Calculated Property
Cp,gas	525.20	J/mol×K	599.03	Joback Calculated Property
Cp,gas	546.85	J/mol×K	636.41	Joback Calculated Property
Cp,gas	567.18	J/mol×K	673.78	Joback Calculated Property
Cp,gas	586.48	J/mol×K	711.16	Joback Calculated Property
Cp,gas	605.02	J/mol×K	748.53	Joback Calculated Property
Cp,gas	623.10	J/mol×K	785.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3R,3aR,7R,8aS)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene.

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.