Chemical Properties of 2-Butenoic acid, 3-methyl-, 2-methylpropyl ester (CAS 30434-54-9)

InChI

InChI=1S/C9H16O2/c1-7(2)5-9(10)11-6-8(3)4/h5,8H,6H2,1-4H3

InChI Key

OORIYKITSHAVJG-UHFFFAOYSA-N

Formula

C9H16O2

SMILES

CC(C)=CC(=O)OCC(C)C

Molecular Weight¹

156.22

CAS

30434-54-9

Other Names

• 3-Methyl-2-butenoic acid, 2-methylpropyl ester
• isobutyl 3-methyl-2-butenoate
• Isobutyl 3-methylbut-2-enoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_np : Non-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	0.4963		Relay (1.0) Calculated Property
ΔfH°gas	-465.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.80	kJ/mol	Joback Calculated Property
ΔvapH°	54.70 ± 0.20	kJ/mol	NIST
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-2.61		Relay (1.0) Calculated Property
logPoct/wat	2.152		Crippen Calculated Property
McVol	140.810	ml/mol	McGowan Calculated Property
Pc	2470.27	kPa	Joback Calculated Property
Inp	[1050.00; 1050.00]
Inp	1050.00		NIST
Inp	1050.00		NIST
Tboil	456.84	K	Relay (1.0) Calculated Property
Tc	641.18	K	Relay (1.0) Calculated Property
Tfus	220.95	K	Relay (1.0) Calculated Property
Vc	0.521	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	[198.58; 461.44]	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			4.56100e+00
Coefficient B			8.29880e-01
Coefficient C			-4.60500e-04
Coefficient D			8.75000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.58	J/mol×K	273.00	Calculated Property
Cp,gas	244.39	J/mol×K	353.78	Calculated Property
Cp,gas	285.41	J/mol×K	434.56	Calculated Property
Cp,gas	321.91	J/mol×K	515.33	Calculated Property
Cp,gas	354.16	J/mol×K	596.11	Calculated Property
Cp,gas	382.44	J/mol×K	676.89	Calculated Property
Cp,gas	407.04	J/mol×K	757.67	Calculated Property
Cp,gas	428.22	J/mol×K	838.44	Calculated Property
Cp,gas	446.26	J/mol×K	919.22	Calculated Property
Cp,gas	461.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butenoic acid, 3-methyl-, 2-methylpropyl ester.

Sources

• Cheméo Relay (1.0)
• 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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