Chemical Properties of cis-Thujopsene (CAS 470-40-6)

InChI

InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12?,14-,15?/m0/s1

InChI Key

WXQGPFZDVCRBME-BLZCZZARSA-N

Formula

C15H24

SMILES

CC1=CCC2(C)CCCC(C)(C)C23CC13

Molecular Weight¹

204.35

CAS

470-40-6

Other Names

• Thujopsene
• Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [1aS-(1a«alpha»,4a«beta»,8aR*)]-
• Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-
• Sesquichamene
• Thujopsen
• Widdrene
• cis-(-)-Thujopsene
• (Z)-Thujopsene
• [1aS-(1a«alpha»,4a«beta»,8aR*)]-1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethylcyclopropa[d]naphthalene

• 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°	229.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-75.16	kJ/mol	Joback Calculated Property
ΔfusH°	7.82	kJ/mol	Joback Calculated Property
ΔvapH°	46.26	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	2278.41	kPa	Joback Calculated Property
Inp	[1410.00; 1456.00]
Inp	1446.80		NIST
Inp	1430.50		NIST
Inp	1431.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1430.00		NIST
Inp	1424.00		NIST
Inp	1435.00		NIST
Inp	1431.00		NIST
Inp	1449.00		NIST
Inp	1426.00		NIST
Inp	1431.00		NIST
Inp	1426.00		NIST
Inp	1426.00		NIST
Inp	1428.00		NIST
Inp	1441.50		NIST
Inp	Outlier 1456.00		NIST
Inp	1431.00		NIST
Inp	1441.00		NIST
Inp	Outlier 1410.00		NIST
Inp	1431.00		NIST
Inp	1445.00		NIST
Inp	1433.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1426.00		NIST
Inp	1416.00		NIST
Inp	1428.00		NIST
Inp	1432.00		NIST
Inp	1435.00		NIST
Inp	1426.00		NIST
Inp	1428.00		NIST
Inp	1441.00		NIST
Inp	1427.00		NIST
Inp	1426.00		NIST
Inp	1438.00		NIST
Inp	1440.00		NIST
Inp	1424.00		NIST
Inp	1441.00		NIST
Inp	1430.00		NIST
Inp	1425.00		NIST
Inp	1425.00		NIST
Inp	1425.00		NIST
Inp	1431.00		NIST
Inp	1425.00		NIST
Inp	1441.00		NIST
Inp	1431.00		NIST
Inp	1450.00		NIST
Inp	1450.00		NIST
Inp	1421.00		NIST
Inp	1435.00		NIST
Inp	1435.00		NIST
Inp	Outlier 1451.00		NIST
Inp	1431.00		NIST
Inp	1450.00		NIST
Inp	1430.00		NIST
Inp	1426.00		NIST
I	[1606.00; 1684.00]
I	1643.00		NIST
I	Outlier 1684.00		NIST
I	1618.00		NIST
I	1620.00		NIST
I	1628.00		NIST
I	1609.00		NIST
I	1606.00		NIST
I	1606.00		NIST
I	1626.00		NIST
I	1626.00		NIST
I	1625.00		NIST
I	1644.00		NIST
I	1645.00		NIST
I	1660.00		NIST
I	1644.00		NIST
I	1645.00		NIST
I	1660.00		NIST
I	1643.00		NIST
Tboil	571.55	K	Joback Calculated Property
Tc	806.48	K	Joback Calculated Property
Tfus	386.33	K	Joback Calculated Property
Vc	0.710	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[501.53; 620.08]	J/mol×K	[571.55; 806.48]
Cp,gas	501.53	J/mol×K	571.55	Joback Calculated Property
Cp,gas	523.86	J/mol×K	610.71	Joback Calculated Property
Cp,gas	544.56	J/mol×K	649.86	Joback Calculated Property
Cp,gas	564.09	J/mol×K	689.02	Joback Calculated Property
Cp,gas	582.88	J/mol×K	728.17	Joback Calculated Property
Cp,gas	601.40	J/mol×K	767.33	Joback Calculated Property
Cp,gas	620.08	J/mol×K	806.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to cis-Thujopsene.

Sources

• 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.