Chemical Properties of (E)-Thujopsene

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-/m1/s1

InChI Key

WXQGPFZDVCRBME-VHDGCEQUSA-N

Formula

C15H24

SMILES

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

Molecular Weight¹

204.35

• 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	[1431.00; 1431.00]
Inp	1431.00		NIST
Inp	1431.00		NIST
I	[1630.00; 1630.00]
I	1630.00		NIST
I	1630.00		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 (E)-Thujopsene.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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