Chemical Properties of Butanoic acid, 3,3-dimethyl-, methyl ester

InChI

InChI=1S/C7H14O2/c1-7(2,3)5-6(8)9-4/h5H2,1-4H3

InChI Key

DXBOTVWRXLQVMG-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

COC(=O)CC(C)(C)C

Molecular Weight¹

130.19

Other Names

• Methyl 3,3-dimethylbutyrate
• butyric acid, 3,3-dimethyl-, methyl ester
• methyl 3,3-dimethylbutanoate
• methyl tert-butylacetate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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).
• P_vap : Vapor pressure (kPa).
• 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	0.4016		Relay (1.0) Calculated Property
ΔcH°liquid	-4199.20 ± 1.60	kJ/mol	NIST
ΔfH°gas	-511.70 ± 1.60	kJ/mol	NIST
ΔfH°liquid	-556.10 ± 1.60	kJ/mol	NIST
ΔfusH°	10.84	kJ/mol	Joback Calculated Property
ΔvapH°	[43.90; 44.40]	kJ/mol
ΔvapH°	43.90 ± 0.20	kJ/mol	NIST
ΔvapH°	44.39 ± 0.16	kJ/mol	NIST
ΔvapH°	44.40	kJ/mol	NIST
ΔvapH°	44.40 ± 0.20	kJ/mol	NIST
IE	9.58	eV	Relay (1.0) Calculated Property
log10WS	-1.58		Relay (1.0) Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2871.95	kPa	Joback Calculated Property
Tboil	400.00 ± 1.00	K	NIST
Tc	587.22	K	Relay (1.0) Calculated Property
Tfus	206.20	K	Relay (1.0) Calculated Property
Vc	0.423	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.30; 3.59]	kPa	[273.90; 313.20]
Pvap	0.30	kPa	273.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.32	kPa	274.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.35	kPa	275.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.40	kPa	277.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.44	kPa	278.70	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.46	kPa	279.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.52	kPa	281.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.57	kPa	282.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.59	kPa	283.30	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.69	kPa	285.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.82	kPa	288.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.82	kPa	288.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.00	kPa	291.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.13	kPa	293.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.19	kPa	294.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.44	kPa	297.70	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.53	kPa	298.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	1.85	kPa	301.80	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.04	kPa	303.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.09	kPa	303.80	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.50	kPa	306.90	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.74	kPa	308.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	2.78	kPa	309.00	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	3.59	kPa	313.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.86; 390.04]	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			-2.53900e+00
Coefficient B			7.39880e-01
Coefficient C			-4.34200e-04
Coefficient D			8.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.86	J/mol×K	273.00	Calculated Property
Cp,gas	208.72	J/mol×K	353.78	Calculated Property
Cp,gas	244.12	J/mol×K	434.56	Calculated Property
Cp,gas	275.33	J/mol×K	515.33	Calculated Property
Cp,gas	302.63	J/mol×K	596.11	Calculated Property
Cp,gas	326.29	J/mol×K	676.89	Calculated Property
Cp,gas	346.58	J/mol×K	757.67	Calculated Property
Cp,gas	363.79	J/mol×K	838.44	Calculated Property
Cp,gas	378.19	J/mol×K	919.22	Calculated Property
Cp,gas	390.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0103557; 0.0002612]	Pa×s	[213.40; 419.17]	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			-1.20670e+01
Coefficient B			1.59982e+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.			213.40
Temperature range, max.			419.17
η	0.0103557	Pa×s	213.40	Calculated Property
η	0.0050132	Pa×s	236.26	Calculated Property
η	0.0027583	Pa×s	259.13	Calculated Property
η	0.0016721	Pa×s	281.99	Calculated Property
η	0.0010926	Pa×s	304.85	Calculated Property
η	0.0007576	Pa×s	327.72	Calculated Property
η	0.0005511	Pa×s	350.58	Calculated Property
η	0.0004167	Pa×s	373.44	Calculated Property
η	0.0003255	Pa×s	396.31	Calculated Property
η	0.0002612	Pa×s	419.17	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3,3-dimethyl-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
• Joback Method
• McGowan Method
• NIST Webbook

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