Chemical Properties of Homovanillyl alcohol (CAS 2380-78-1)

InChI

InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3

InChI Key

XHUBSJRBOQIZNI-UHFFFAOYSA-N

Formula

C9H12O3

SMILES

COc1cc(CCO)ccc1O

Molecular Weight¹

168.19

CAS

2380-78-1

Other Names

• 4-Hydroxy-3-methoxyphenylethyl alcohol
• 4-Hydroxy-3-methoxyphenethyl alcohol
• Benzeneethanol, 4-hydroxy-3-methoxy-
• 2-(4-Guaiacyl)-ethanol
• 2-(4-Hydroxy-3-methoxyphenyl)-ethanol
• Guaiacyl ethanol
• Homovanillin alcohol
• Homovanilline alcohol
• 4-(2-hydroxyethyl)guaiacol

• 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).
• 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	-434.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.78	kJ/mol	Joback Calculated Property
ΔvapH°	95.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-1.03		Relay (1.0) Calculated Property
logPoct/wat	0.936		Crippen Calculated Property
McVol	131.520	ml/mol	McGowan Calculated Property
Inp	[1526.00; 1542.00]
Inp	1526.00		NIST
Inp	1530.00		NIST
Inp	1534.00		NIST
Inp	1542.00		NIST
I	[2786.00; 2830.00]
I	2830.00		NIST
I	2830.00		NIST
I	2807.00		NIST
I	2786.00		NIST
I	2805.00		NIST
I	2802.00		NIST
Tboil	580.97	K	Relay (1.0) Calculated Property
Tfus	340.26	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[336.31; 388.91]	J/mol×K	[632.40; 837.39]
Cp,gas	336.31	J/mol×K	632.40	Joback Calculated Property
Cp,gas	346.31	J/mol×K	666.57	Joback Calculated Property
Cp,gas	355.76	J/mol×K	700.73	Joback Calculated Property
Cp,gas	364.70	J/mol×K	734.90	Joback Calculated Property
Cp,gas	373.17	J/mol×K	769.06	Joback Calculated Property
Cp,gas	381.23	J/mol×K	803.23	Joback Calculated Property
Cp,gas	388.91	J/mol×K	837.39	Joback Calculated Property
η	[0.0000089; 0.0006176]	Pa×s	[424.90; 632.40]
η	0.0006176	Pa×s	424.90	Joback Calculated Property
η	0.0002334	Pa×s	459.48	Joback Calculated Property
η	0.0001010	Pa×s	494.07	Joback Calculated Property
η	0.0000488	Pa×s	528.65	Joback Calculated Property
η	0.0000258	Pa×s	563.23	Joback Calculated Property
η	0.0000147	Pa×s	597.82	Joback Calculated Property
η	0.0000089	Pa×s	632.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Homovanillyl alcohol.

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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