Chemical Properties of Butanoic acid, 3-methyl-, 3-methyl-3-butenyl ester (CAS 54410-94-5)

InChI

InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3

InChI Key

TYOOXFQTUDXXCL-UHFFFAOYSA-N

Formula

C10H18O2

SMILES

C=C(C)CCOC(=O)CC(C)C

Molecular Weight¹

170.25

CAS

54410-94-5

Other Names

• 3-Methyl-3-buten-1-yl 3-methylbutanoate
• 3-Methyl-3-butenyl isovalerate
• 3-Methyl-but-3-enyl isovalerate
• 3-Methylbutanoic acid, 3-methyl-3-butenyl ester
• 3-Methyl butanoate, 3-methyl-3-butenyl
• 3-Methyl-3-butenyl 3-methyl butanoate
• 3-methylbut-3-en-1-yl 3-methylbutanoate

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : 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	-478.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.91	kJ/mol	Joback Calculated Property
ΔvapH°	55.25	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
logPoct/wat	2.542		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Inp	[1115.00; 1122.00]
Inp	1118.00		NIST
Inp	1115.00		NIST
Inp	1116.00		NIST
Inp	1116.00		NIST
Inp	1116.00		NIST
Inp	1116.00		NIST
Inp	1116.00		NIST
Inp	1115.00		NIST
Inp	Outlier 1122.00		NIST
Inp	1118.00		NIST
Inp	1116.00		NIST
Inp	1115.00		NIST
Inp	1115.00		NIST
Inp	1116.00		NIST
I	[1372.00; 1379.00]
I	1372.00		NIST
I	1379.00		NIST
Tboil	431.87	K	Relay (1.0) Calculated Property
Tc	646.56	K	Relay (1.0) Calculated Property
Tfus	199.57	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[344.01; 421.80]	J/mol×K	[482.74; 662.02]
Cp,gas	344.01	J/mol×K	482.74	Joback Calculated Property
Cp,gas	358.49	J/mol×K	512.62	Joback Calculated Property
Cp,gas	372.35	J/mol×K	542.50	Joback Calculated Property
Cp,gas	385.59	J/mol×K	572.38	Joback Calculated Property
Cp,gas	398.25	J/mol×K	602.26	Joback Calculated Property
Cp,gas	410.31	J/mol×K	632.14	Joback Calculated Property
Cp,gas	421.80	J/mol×K	662.02	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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