Chemical Properties of 3-thujopsanone (CAS 25966-79-4)

InChI

InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3

InChI Key

LFWRAJWJODKLTN-UHFFFAOYSA-N

Formula

C15H24O

SMILES

CC1C(=O)CC2(C)CCCC(C)(C)C23CC13

Molecular Weight¹

220.35

CAS

25966-79-4

Other Names

• Thujopsa-3-one
• [1aS-(1a«alpha»,2«alpha»,4a«beta»,8aR*)]-octahydro-2,4a,8,8-tetramethylcyclopropa[d]naphthalen-3(1H)-one

• 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.
• 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°	78.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-279.51	kJ/mol	Joback Calculated Property
ΔfusH°	7.57	kJ/mol	Joback Calculated Property
ΔvapH°	49.24	kJ/mol	Joback Calculated Property
log10WS	-3.86		Crippen Calculated Property
logPoct/wat	3.818		Crippen Calculated Property
McVol	191.200	ml/mol	McGowan Calculated Property
Pc	2237.64	kPa	Joback Calculated Property
Inp	[1654.00; 1665.00]
Inp	1665.00		NIST
Inp	1654.00		NIST
Inp	1654.00		NIST
Inp	1665.00		NIST
Inp	1654.00		NIST
Tboil	630.56	K	Joback Calculated Property
Tc	875.45	K	Joback Calculated Property
Tfus	437.03	K	Joback Calculated Property
Vc	0.730	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[561.94; 693.14]	J/mol×K	[630.56; 875.45]
Cp,gas	561.94	J/mol×K	630.56	Joback Calculated Property
Cp,gas	584.99	J/mol×K	671.37	Joback Calculated Property
Cp,gas	606.96	J/mol×K	712.19	Joback Calculated Property
Cp,gas	628.30	J/mol×K	753.00	Joback Calculated Property
Cp,gas	649.46	J/mol×K	793.82	Joback Calculated Property
Cp,gas	670.93	J/mol×K	834.63	Joback Calculated Property
Cp,gas	693.14	J/mol×K	875.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-thujopsanone.

Sources

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

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