Chemical Properties of Butanoic acid, 3-(1-ethoxyethoxy)-2-methyl-, ethyl ester (CAS 86845-49-0)

InChI

InChI=1S/C11H22O4/c1-6-13-10(5)15-9(4)8(3)11(12)14-7-2/h8-10H,6-7H2,1-5H3

InChI Key

PFNDFRMGKYXRMM-UHFFFAOYSA-N

Formula

C11H22O4

SMILES

CCOC(=O)C(C)C(C)OC(C)OCC

Molecular Weight¹

218.29

CAS

86845-49-0

Other Names

• Ethyl 3-(1-ethoxyethoxy)-2-methylbutanoate

• ω : Acentric Factor.
• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5551		Relay (1.0) Calculated Property
ΔfH°gas	-895.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.42	kJ/mol	Joback Calculated Property
ΔvapH°	63.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.65	eV	Relay (1.0) Calculated Property
log10WS	-0.89		Relay (1.0) Calculated Property
logPoct/wat	1.973		Crippen Calculated Property
McVol	185.030	ml/mol	McGowan Calculated Property
Pc	1925.36	kPa	Joback Calculated Property
I	[2564.00; 2564.00]
I	2564.00		NIST
I	2564.00		NIST
Tboil	469.14	K	Relay (1.0) Calculated Property
Tc	649.90	K	Relay (1.0) Calculated Property
Tfus	213.24	K	Relay (1.0) Calculated Property
Vc	0.691	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[285.04; 633.55]	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			6.42520e+01
Coefficient B			8.85400e-01
Coefficient C			-2.67600e-04
Coefficient D			-4.85000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	285.04	J/mol×K	273.00	Calculated Property
Cp,gas	341.85	J/mol×K	353.78	Calculated Property
Cp,gas	394.49	J/mol×K	434.56	Calculated Property
Cp,gas	442.82	J/mol×K	515.33	Calculated Property
Cp,gas	486.68	J/mol×K	596.11	Calculated Property
Cp,gas	525.92	J/mol×K	676.89	Calculated Property
Cp,gas	560.38	J/mol×K	757.67	Calculated Property
Cp,gas	589.90	J/mol×K	838.44	Calculated Property
Cp,gas	614.35	J/mol×K	919.22	Calculated Property
Cp,gas	633.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0082890; 0.0001379]	Pa×s	[255.52; 510.97]	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			-1.29862e+01
Coefficient B			2.09356e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			255.52
Temperature range, max.			510.97
η	0.0082890	Pa×s	255.52	Calculated Property
η	0.0036539	Pa×s	283.90	Calculated Property
η	0.0018693	Pa×s	312.29	Calculated Property
η	0.0010693	Pa×s	340.67	Calculated Property
η	0.0006666	Pa×s	369.05	Calculated Property
η	0.0004445	Pa×s	397.43	Calculated Property
η	0.0003129	Pa×s	425.82	Calculated Property
η	0.0002301	Pa×s	454.20	Calculated Property
η	0.0001755	Pa×s	482.58	Calculated Property
η	0.0001379	Pa×s	510.97	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-(1-ethoxyethoxy)-2-methyl-, ethyl ester.

Sources

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

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