Chemical Properties of Xanthoxylin (CAS 90-24-4)

InChI

InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3

InChI Key

FBUBVLUPUDBFME-UHFFFAOYSA-N

Formula

C10H12O4

SMILES

COc1cc(O)c(C(C)=O)c(OC)c1

Molecular Weight¹

196.20

CAS

90-24-4

Other Names

• 1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one
• 1-Acetyl-2-hydroxy-4,6-dimethoxybenzene
• 2'-Hydroxy-4',6'-dimethoxyacetophenone
• 2,4-Di-O-methylphloroacetophenone
• 2-Acetyl-3,5-dimethoxyphenol
• 2-Hydroxy-4,6-dimethoxyacetophenone
• 2-Hydroxyl-4,6-dimethoxy-acetophenone
• 4,6-Dimethoxy-2-hydroxyacetophenone
• Acetophenone, 2'-hydroxy-4',6'-dimethoxy-
• Brevifolin
• Brevifolin (Zanthoxylum)
• Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-
• NSC 17392
• Phloracetophenone dimethyl ether
• Phloroacetophenone 2,4-dimethyl ether
• Phloroacetophenone, dimethyl ether

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	24.68	kJ/mol	Joback Calculated Property
logPoct/wat	1.612		Crippen Calculated Property
McVol	147.180	ml/mol	McGowan Calculated Property
Inp	[1625.00; 1675.20]
Inp	1675.20		NIST
Inp	1625.00		NIST
Inp	1670.00		NIST
Inp	1667.00		NIST
Inp	1650.00		NIST
Inp	1675.20		NIST
Tboil	561.54	K	Relay (1.0) Calculated Property
Tfus	350.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[371.61; 431.86]	J/mol×K	[644.37; 866.83]
Cp,gas	371.61	J/mol×K	644.37	Joback Calculated Property
Cp,gas	383.15	J/mol×K	681.45	Joback Calculated Property
Cp,gas	394.05	J/mol×K	718.52	Joback Calculated Property
Cp,gas	404.34	J/mol×K	755.60	Joback Calculated Property
Cp,gas	414.05	J/mol×K	792.68	Joback Calculated Property
Cp,gas	423.22	J/mol×K	829.75	Joback Calculated Property
Cp,gas	431.86	J/mol×K	866.83	Joback Calculated Property
η	[0.0000209; 0.0002824]	Pa×s	[460.03; 644.37]
η	0.0002824	Pa×s	460.03	Joback Calculated Property
η	0.0001597	Pa×s	490.75	Joback Calculated Property
η	0.0000966	Pa×s	521.48	Joback Calculated Property
η	0.0000618	Pa×s	552.20	Joback Calculated Property
η	0.0000415	Pa×s	582.92	Joback Calculated Property
η	0.0000289	Pa×s	613.65	Joback Calculated Property
η	0.0000209	Pa×s	644.37	Joback Calculated Property

Similar Compounds

Find more compounds similar to Xanthoxylin.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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