Chemical Properties of Homovanillic acid (CAS 306-08-1)

InChI

InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

InChI Key

QRMZSPFSDQBLIX-UHFFFAOYSA-N

Formula

C9H10O4

SMILES

COc1cc(CC(=O)O)ccc1O

Molecular Weight¹

182.17

CAS

306-08-1

Other Names

• Benzeneacetic acid, 4-hydroxy-3-methoxy-
• Acetic acid, (4-hydroxy-3-methoxyphenyl)-
• (4-Hydroxy-3-methoxyphenyl)acetic acid
• HMPA
• HVA
• Vanillacetic Acid
• 3-Methoxy-4-hydroxyphenylacetic acid
• 4-Hydroxy-3-methoxybenzeneacetic acid
• Homovanillinic acid
• Homovanilic acid
• Vanilacetic acid
• NSC 16682

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• I : 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
ΔfH°gas	-636.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.83	kJ/mol	Joback Calculated Property
ΔvapH°	101.08	kJ/mol	Relay (1.0) Calculated Property
IE	7.96	eV	Relay (1.0) Calculated Property
log10WS	-1.33		Relay (1.0) Calculated Property
logPoct/wat	1.028		Crippen Calculated Property
McVol	133.090	ml/mol	McGowan Calculated Property
Pc	4189.32	kPa	Joback Calculated Property
Inp	[1633.00; 1685.00]
Inp	1633.00		NIST
Inp	1659.00		NIST
Inp	1685.00		NIST
Inp	1657.00		NIST
Inp	1633.00		NIST
I	[3099.00; 3099.00]
I	3099.00		NIST
I	3099.00		NIST
I	3099.00		NIST
Tboil	573.34	K	Relay (1.0) Calculated Property
Tfus	410.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[348.53; 398.78]	J/mol×K	[685.73; 916.62]
Cp,gas	348.53	J/mol×K	685.73	Joback Calculated Property
Cp,gas	358.21	J/mol×K	724.21	Joback Calculated Property
Cp,gas	367.27	J/mol×K	762.69	Joback Calculated Property
Cp,gas	375.79	J/mol×K	801.17	Joback Calculated Property
Cp,gas	383.84	J/mol×K	839.65	Joback Calculated Property
Cp,gas	391.48	J/mol×K	878.14	Joback Calculated Property
Cp,gas	398.78	J/mol×K	916.62	Joback Calculated Property
η	[0.0000178; 0.0001360]	Pa×s	[524.68; 685.73]
η	0.0001360	Pa×s	524.68	Joback Calculated Property
η	0.0000892	Pa×s	551.52	Joback Calculated Property
η	0.0000609	Pa×s	578.36	Joback Calculated Property
η	0.0000430	Pa×s	605.21	Joback Calculated Property
η	0.0000312	Pa×s	632.05	Joback Calculated Property
η	0.0000233	Pa×s	658.89	Joback Calculated Property
η	0.0000178	Pa×s	685.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Homovanillic acid.

Sources

• Cheméo Relay (1.0)
• 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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