Chemical Properties of Ligusticumic acid (CAS 550-37-8)

InChI

InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)

InChI Key

SWAMOIJQDQZLRX-UHFFFAOYSA-N

Formula

C12H14O3

SMILES

CCCCC(=O)c1ccccc1C(=O)O

Molecular Weight¹

206.24

CAS

550-37-8

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8345		Relay (1.0) Calculated Property
ΔfG°	-319.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-521.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.23	kJ/mol	Joback Calculated Property
ΔvapH°	96.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.36	eV	Relay (1.0) Calculated Property
log10WS	-3.10		Relay (1.0) Calculated Property
logPoct/wat	2.758		Crippen Calculated Property
McVol	165.190	ml/mol	McGowan Calculated Property
Pc	2764.26	kPa	Joback Calculated Property
Inp	[2004.80; 2004.80]
Inp	2004.80		NIST
Inp	2004.80		NIST
Tboil	579.86	K	Relay (1.0) Calculated Property
Tc	819.95	K	Relay (1.0) Calculated Property
Tfus	375.67	K	Relay (1.0) Calculated Property
Vc	0.600	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[219.89; 516.65]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.56670e+01
Coefficient B			1.02822e+00
Coefficient C			-6.47060e-04
Coefficient D			1.51160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.89	J/mol×K	273.00	Calculated Property
Cp,gas	273.80	J/mol×K	353.78	Calculated Property
Cp,gas	321.37	J/mol×K	434.56	Calculated Property
Cp,gas	363.06	J/mol×K	515.33	Calculated Property
Cp,gas	399.35	J/mol×K	596.11	Calculated Property
Cp,gas	430.73	J/mol×K	676.89	Calculated Property
Cp,gas	457.68	J/mol×K	757.67	Calculated Property
Cp,gas	480.66	J/mol×K	838.44	Calculated Property
Cp,gas	500.16	J/mol×K	919.22	Calculated Property
Cp,gas	516.65	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009459; 0.0002397]	Pa×s	[474.47; 647.46]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.21010e+01
Coefficient B			2.43765e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			474.47
Temperature range, max.			647.46
η	0.0009459	Pa×s	474.47	Calculated Property
η	0.0007745	Pa×s	493.69	Calculated Property
η	0.0006436	Pa×s	512.91	Calculated Property
η	0.0005421	Pa×s	532.13	Calculated Property
η	0.0004621	Pa×s	551.35	Calculated Property
η	0.0003981	Pa×s	570.58	Calculated Property
η	0.0003464	Pa×s	589.80	Calculated Property
η	0.0003040	Pa×s	609.02	Calculated Property
η	0.0002690	Pa×s	628.24	Calculated Property
η	0.0002397	Pa×s	647.46	Calculated Property

Similar Compounds

Find more compounds similar to Ligusticumic acid.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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