Chemical Properties of 3-Methyl-2-butenoic acid, 3-methylbutyl ester

InChI

InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3

InChI Key

DBGLRAHCYJTYEH-UHFFFAOYSA-N

Formula

C10H18O2

SMILES

CC(C)=CC(=O)OCCC(C)C

Molecular Weight¹

170.25

Other Names

• 3-methybutyl 3-methylbut-2-enoate
• isopentyl 3-methyl-2-butenoate

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-477.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.39	kJ/mol	Joback Calculated Property
ΔvapH°	59.62	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.14		Relay (1.0) Calculated Property
logPoct/wat	2.542		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Pc	2250.40	kPa	Joback Calculated Property
Inp	[1146.00; 1184.00]
Inp	1146.00		NIST
Inp	1184.00		NIST
Inp	1146.00		NIST
Inp	1184.00		NIST
Tboil	471.23	K	Relay (1.0) Calculated Property
Tc	662.22	K	Relay (1.0) Calculated Property
Tfus	215.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[219.79; 513.03]	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			3.65200e+00
Coefficient B			9.24880e-01
Coefficient C			-5.14900e-04
Coefficient D			9.94000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.79	J/mol×K	273.00	Calculated Property
Cp,gas	270.81	J/mol×K	353.78	Calculated Property
Cp,gas	316.49	J/mol×K	434.56	Calculated Property
Cp,gas	357.14	J/mol×K	515.33	Calculated Property
Cp,gas	393.07	J/mol×K	596.11	Calculated Property
Cp,gas	424.60	J/mol×K	676.89	Calculated Property
Cp,gas	452.05	J/mol×K	757.67	Calculated Property
Cp,gas	475.73	J/mol×K	838.44	Calculated Property
Cp,gas	495.95	J/mol×K	919.22	Calculated Property
Cp,gas	513.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methyl-2-butenoic acid, 3-methylbutyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.