Chemical Properties of 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, [1S-(1«alpha»,4«alpha»,7«alpha»)]- (CAS 514-51-2)

InChI

InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11-,15-/m1/s1

InChI Key

CSKINCSXMLCMAR-UEKVPHQBSA-N

Formula

C15H24

SMILES

CC1CCC2=C1CC1CCC2(C)C1(C)C

Molecular Weight¹

204.35

CAS

514-51-2

Other Names

• «beta»-Patchoulene
• (1S,4S,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene
• 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-
• [1S-(1«alpha»,4«alpha»,7«alpha»)]-1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene

• 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°	225.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-101.87	kJ/mol	Joback Calculated Property
ΔfusH°	13.73	kJ/mol	Joback Calculated Property
ΔvapH°	48.07	kJ/mol	Joback Calculated Property
log10WS	-4.67		Crippen Calculated Property
logPoct/wat	4.559		Crippen Calculated Property
McVol	185.330	ml/mol	McGowan Calculated Property
Pc	2153.30	kPa	Joback Calculated Property
Inp	[1370.00; 1409.00]
Inp	1395.00		NIST
Inp	1378.00		NIST
Inp	1380.00		NIST
Inp	1380.00		NIST
Inp	1388.00		NIST
Inp	1380.00		NIST
Inp	1382.00		NIST
Inp	1375.00		NIST
Inp	1377.00		NIST
Inp	Outlier 1406.00		NIST
Inp	Outlier 1409.00		NIST
Inp	1374.00		NIST
Inp	1381.00		NIST
Inp	1383.00		NIST
Inp	1377.00		NIST
Inp	1389.00		NIST
Inp	1376.00		NIST
Inp	1382.00		NIST
Inp	1383.00		NIST
Inp	1381.00		NIST
Inp	1374.00		NIST
Inp	1378.00		NIST
Inp	1385.00		NIST
Inp	1370.00		NIST
Inp	1370.00		NIST
Inp	Outlier 1401.00		NIST
Inp	1378.00		NIST
Inp	1378.00		NIST
Inp	1375.00		NIST
Inp	1381.00		NIST
Inp	1378.00		NIST
Inp	1378.00		NIST
Inp	1375.00		NIST
Inp	1380.00		NIST
Inp	1374.00		NIST
Inp	1376.00		NIST
Inp	1378.00		NIST
I	[1478.00; 1527.00]
I	1518.00		NIST
I	1527.00		NIST
I	1485.00		NIST
I	1489.00		NIST
I	1488.00		NIST
I	1488.00		NIST
I	1488.00		NIST
I	1478.00		NIST
I	1518.00		NIST
Tboil	576.29	K	Joback Calculated Property
Tc	802.89	K	Joback Calculated Property
Tfus	374.95	K	Joback Calculated Property
Vc	0.712	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[503.46; 619.93]	J/mol×K	[576.29; 802.89]
Cp,gas	503.46	J/mol×K	576.29	Joback Calculated Property
Cp,gas	525.54	J/mol×K	614.06	Joback Calculated Property
Cp,gas	546.15	J/mol×K	651.82	Joback Calculated Property
Cp,gas	565.60	J/mol×K	689.59	Joback Calculated Property
Cp,gas	584.18	J/mol×K	727.36	Joback Calculated Property
Cp,gas	602.19	J/mol×K	765.12	Joback Calculated Property
Cp,gas	619.93	J/mol×K	802.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, [1S-(1«alpha»,4«alpha»,7«alpha»)]-.

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.