Chemical Properties of «alpha»-Thujenal (CAS 57129-54-1)

InChI

InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3,6-7,9H,4-5H2,1-2H3

InChI Key

YZNIFKFTGCAOST-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CC(C)C12CC=C(C=O)C1C2

Molecular Weight¹

150.22

CAS

57129-54-1

• 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°	67.70	kJ/mol	Joback Calculated Property
ΔfH°gas	-133.44	kJ/mol	Joback Calculated Property
ΔfusH°	11.23	kJ/mol	Joback Calculated Property
ΔvapH°	43.81	kJ/mol	Joback Calculated Property
log10WS	-2.21		Crippen Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Pc	3191.93	kPa	Joback Calculated Property
Inp	[1189.80; 1189.80]
Inp	1189.80		NIST
Inp	1189.80		NIST
Tboil	494.28	K	Joback Calculated Property
Tc	705.65	K	Joback Calculated Property
Tfus	302.52	K	Joback Calculated Property
Vc	0.504	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[299.04; 374.07]	J/mol×K	[494.28; 705.65]
Cp,gas	299.04	J/mol×K	494.28	Joback Calculated Property
Cp,gas	314.06	J/mol×K	529.51	Joback Calculated Property
Cp,gas	327.87	J/mol×K	564.74	Joback Calculated Property
Cp,gas	340.62	J/mol×K	599.97	Joback Calculated Property
Cp,gas	352.47	J/mol×K	635.20	Joback Calculated Property
Cp,gas	363.57	J/mol×K	670.42	Joback Calculated Property
Cp,gas	374.07	J/mol×K	705.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Thujenal.

Sources

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

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