Chemical Properties of Benzenepropanoic acid, 3,4-dimethoxy-, methyl ester

InChI

InChI=1S/C12H16O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4,6,8H,5,7H2,1-3H3

InChI Key

VSWFXSSYWWNFNF-UHFFFAOYSA-N

Formula

C12H16O4

SMILES

COC(=O)CCc1ccc(OC)c(OC)c1

Molecular Weight¹

224.26

Other Names

• Hydrocinnamic acid, 3,4-dimethoxy-, methyl ester
• Methyl 3-(3,4-dimethoxyphenyl)propanoate
• Propanoic acid, 3-(3,4-dimethoxyphenyl), methyl ester

• 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).
• P_c : Critical Pressure (kPa).
• 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°	26.84	kJ/mol	Joback Calculated Property
ΔvapH°	88.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.01	eV	Relay (1.0) Calculated Property
log10WS	-2.29		Relay (1.0) Calculated Property
logPoct/wat	1.809		Crippen Calculated Property
McVol	175.360	ml/mol	McGowan Calculated Property
Pc	2271.90	kPa	Joback Calculated Property
Inp	[1676.00; 1726.00]
Inp	1726.00		NIST
Inp	1676.00		NIST
Inp	1684.00		NIST
Tboil	573.16	K	Relay (1.0) Calculated Property
Tfus	305.92	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.04; 558.92]	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			6.30820e+01
Coefficient B			7.64760e-01
Coefficient C			-2.09520e-04
Coefficient D			-5.94000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.04	J/mol×K	273.00	Calculated Property
Cp,gas	304.78	J/mol×K	353.78	Calculated Property
Cp,gas	350.97	J/mol×K	434.56	Calculated Property
Cp,gas	393.42	J/mol×K	515.33	Calculated Property
Cp,gas	431.93	J/mol×K	596.11	Calculated Property
Cp,gas	466.32	J/mol×K	676.89	Calculated Property
Cp,gas	496.40	J/mol×K	757.67	Calculated Property
Cp,gas	521.99	J/mol×K	838.44	Calculated Property
Cp,gas	542.89	J/mol×K	919.22	Calculated Property
Cp,gas	558.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009759; 0.0001311]	Pa×s	[363.25; 570.88]	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			-1.24522e+01
Coefficient B			2.00516e+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.			363.25
Temperature range, max.			570.88
η	0.0009759	Pa×s	363.25	Calculated Property
η	0.0007018	Pa×s	386.32	Calculated Property
η	0.0005239	Pa×s	409.39	Calculated Property
η	0.0004034	Pa×s	432.46	Calculated Property
η	0.0003190	Pa×s	455.53	Calculated Property
η	0.0002580	Pa×s	478.60	Calculated Property
η	0.0002128	Pa×s	501.67	Calculated Property
η	0.0001785	Pa×s	524.74	Calculated Property
η	0.0001520	Pa×s	547.81	Calculated Property
η	0.0001311	Pa×s	570.88	Calculated Property

Similar Compounds

Find more compounds similar to Benzenepropanoic acid, 3,4-dimethoxy-, methyl ester.

Sources

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

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