Chemical Properties of (E)-Ligustilide

InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8+

InChI Key

IQVQXVFMNOFTMU-DHZHZOJOSA-N

Formula

C12H14O2

SMILES

CCCC=C1OC(=O)C2=C1CCC=C2

Molecular Weight¹

190.24

Other Names

• trans-ligustilide
• Ligustilide, (E)-

• 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°	28.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-224.26	kJ/mol	Joback Calculated Property
ΔfusH°	24.14	kJ/mol	Joback Calculated Property
ΔvapH°	54.72	kJ/mol	Joback Calculated Property
log10WS	-3.55		Crippen Calculated Property
logPoct/wat	2.874		Crippen Calculated Property
McVol	152.760	ml/mol	McGowan Calculated Property
Pc	2853.57	kPa	Joback Calculated Property
Inp	[1749.00; 1797.00]
Inp	1797.00		NIST
Inp	1754.00		NIST
Inp	1788.00		NIST
Inp	1749.00		NIST
Inp	1783.00		NIST
Inp	1749.00		NIST
Inp	1788.00		NIST
Tboil	619.28	K	Joback Calculated Property
Tc	852.20	K	Joback Calculated Property
Tfus	390.51	K	Joback Calculated Property
Vc	0.583	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[391.29; 470.33]	J/mol×K	[619.28; 852.20]
Cp,gas	391.29	J/mol×K	619.28	Joback Calculated Property
Cp,gas	406.76	J/mol×K	658.10	Joback Calculated Property
Cp,gas	421.25	J/mol×K	696.92	Joback Calculated Property
Cp,gas	434.80	J/mol×K	735.74	Joback Calculated Property
Cp,gas	447.47	J/mol×K	774.56	Joback Calculated Property
Cp,gas	459.30	J/mol×K	813.38	Joback Calculated Property
Cp,gas	470.33	J/mol×K	852.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-Ligustilide.

Sources

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

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