Chemical Properties of (E)-sesquithujen-12-al

InChI

InChI=1S/C15H22O/c1-11(10-16)5-4-6-13(3)15-8-7-12(2)14(15)9-15/h5,7,10,13-14H,4,6,8-9H2,1-3H3/b11-5+/t13-,14+,15+/m1/s1

InChI Key

XKPPRLYPVCYPRO-BFONTGBQSA-N

Formula

C15H22O

SMILES

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

Molecular Weight¹

218.33

• 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°	181.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-129.21	kJ/mol	Joback Calculated Property
ΔfusH°	23.07	kJ/mol	Joback Calculated Property
ΔvapH°	54.98	kJ/mol	Joback Calculated Property
log10WS	-4.15		Crippen Calculated Property
logPoct/wat	3.904		Crippen Calculated Property
McVol	193.460	ml/mol	McGowan Calculated Property
Pc	2079.33	kPa	Joback Calculated Property
Inp	[1640.00; 1640.00]
Inp	1640.00		NIST
Inp	1640.00		NIST
Tboil	612.72	K	Joback Calculated Property
Tc	820.47	K	Joback Calculated Property
Tfus	339.83	K	Joback Calculated Property
Vc	0.765	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[520.40; 612.63]	J/mol×K	[612.72; 820.47]
Cp,gas	520.40	J/mol×K	612.72	Joback Calculated Property
Cp,gas	537.77	J/mol×K	647.34	Joback Calculated Property
Cp,gas	554.10	J/mol×K	681.97	Joback Calculated Property
Cp,gas	569.59	J/mol×K	716.59	Joback Calculated Property
Cp,gas	584.39	J/mol×K	751.22	Joback Calculated Property
Cp,gas	598.68	J/mol×K	785.84	Joback Calculated Property
Cp,gas	612.63	J/mol×K	820.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-sesquithujen-12-al.

Sources

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

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