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_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).
• IE : Ionization energy (eV).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-58.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.73	kJ/mol	Joback Calculated Property
ΔvapH°	65.70	kJ/mol	Relay (1.0) Calculated Property
IE	7.79	eV	Relay (1.0) Calculated Property
logPoct/wat	4.559		Crippen Calculated Property
McVol	185.330	ml/mol	McGowan 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	1380.00		NIST
Inp	1375.00		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	528.67	K	Relay (1.0) Calculated Property
Tfus	369.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[503.58; 620.06]	J/mol×K	[576.49; 803.17]
Cp,gas	503.58	J/mol×K	576.49	Joback Calculated Property
Cp,gas	525.66	J/mol×K	614.27	Joback Calculated Property
Cp,gas	546.27	J/mol×K	652.05	Joback Calculated Property
Cp,gas	565.72	J/mol×K	689.83	Joback Calculated Property
Cp,gas	584.30	J/mol×K	727.61	Joback Calculated Property
Cp,gas	602.31	J/mol×K	765.39	Joback Calculated Property
Cp,gas	620.06	J/mol×K	803.17	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

• 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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