Chemical Properties of Benzenemethanol, 3,4-dimethoxy- (CAS 93-03-8)

InChI

InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3

InChI Key

OEGPRYNGFWGMMV-UHFFFAOYSA-N

Formula

C9H12O3

SMILES

COc1ccc(CO)cc1OC

Molecular Weight¹

168.19

CAS

93-03-8

Other Names

• (3,4-Dimethoxyphenyl)methanol
• 3,4-Dimethoxybenzenemethanol
• 3,4-Dimethoxybenzyl alcohol
• 3,4-Dimethoxyphenylmethyl alcohol
• NSC 6317
• Veratryl alcohol

• 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).
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical 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°	18.79	kJ/mol	Joback Calculated Property
ΔvapH°	89.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.05	eV	Relay (1.0) Calculated Property
log10WS	-1.25		Relay (1.0) Calculated Property
logPoct/wat	1.196		Crippen Calculated Property
McVol	131.520	ml/mol	McGowan Calculated Property
Inp	[1449.00; 1506.20]
Inp	1456.30		NIST
Inp	1506.20		NIST
Inp	1449.00		NIST
Inp	1450.00		NIST
Inp	1449.00		NIST
Inp	1456.30		NIST
Inp	1506.20		NIST
Ip	[2669.00; 2669.00]
Ip	2669.00		NIST
Ip	2669.00		NIST
Tboil	545.62	K	Relay (1.0) Calculated Property
Tc	761.60	K	Relay (1.0) Calculated Property
Tfus	295.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[445.20; 569.70]	K	[1.60; 97.60]
Tboilr	445.20	K	1.60	NIST
Tboilr	569.70	K	97.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[187.56; 414.71]	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			4.56910e+01
Coefficient B			5.68540e-01
Coefficient C			-1.71320e-04
Coefficient D			-2.82000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	187.56	J/mol×K	273.00	Calculated Property
Cp,gas	224.14	J/mol×K	353.78	Calculated Property
Cp,gas	258.09	J/mol×K	434.56	Calculated Property
Cp,gas	289.32	J/mol×K	515.33	Calculated Property
Cp,gas	317.75	J/mol×K	596.11	Calculated Property
Cp,gas	343.29	J/mol×K	676.89	Calculated Property
Cp,gas	365.84	J/mol×K	757.67	Calculated Property
Cp,gas	385.32	J/mol×K	838.44	Calculated Property
Cp,gas	401.64	J/mol×K	919.22	Calculated Property
Cp,gas	414.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0103525; 0.0000940]	Pa×s	[295.15; 541.22]	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			-1.49129e+01
Coefficient B			3.05255e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			295.15
Temperature range, max.			541.22
η	0.0103525	Pa×s	295.15	Calculated Property
η	0.0043077	Pa×s	322.49	Calculated Property
η	0.0020557	Pa×s	349.83	Calculated Property
η	0.0010921	Pa×s	377.17	Calculated Property
η	0.0006320	Pa×s	404.51	Calculated Property
η	0.0003919	Pa×s	431.85	Calculated Property
η	0.0002573	Pa×s	459.19	Calculated Property
η	0.0001771	Pa×s	486.53	Calculated Property
η	0.0001268	Pa×s	513.88	Calculated Property
η	0.0000940	Pa×s	541.22	Calculated Property

Similar Compounds

Find more compounds similar to Benzenemethanol, 3,4-dimethoxy-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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