Chemical Properties of Fumaric acid, isohexyl 3-methylbut-3-enyl ester

InChI

InChI=1S/C15H24O4/c1-12(2)6-5-10-18-14(16)7-8-15(17)19-11-9-13(3)4/h7-8,12H,3,5-6,9-11H2,1-2,4H3/b8-7+

InChI Key

HIMJSEYQNBWVFQ-BQYQJAHWSA-N

Formula

C15H24O4

SMILES

C=C(C)CCOC(=O)/C=C/C(=O)OCCCC(C)C

Molecular Weight¹

268.35

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point 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	-805.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.43	kJ/mol	Joback Calculated Property
ΔvapH°	85.24	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.031		Crippen Calculated Property
McVol	228.490	ml/mol	McGowan Calculated Property
Inp	[1823.00; 1823.00]
Inp	1823.00		NIST
Inp	1823.00		NIST
Tboil	581.55	K	Relay (1.0) Calculated Property
Tfus	265.19	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[618.54; 701.51]	J/mol×K	[659.52; 842.47]
Cp,gas	618.54	J/mol×K	659.52	Joback Calculated Property
Cp,gas	634.47	J/mol×K	690.01	Joback Calculated Property
Cp,gas	649.54	J/mol×K	720.50	Joback Calculated Property
Cp,gas	663.76	J/mol×K	751.00	Joback Calculated Property
Cp,gas	677.14	J/mol×K	781.49	Joback Calculated Property
Cp,gas	689.72	J/mol×K	811.98	Joback Calculated Property
Cp,gas	701.51	J/mol×K	842.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, isohexyl 3-methylbut-3-enyl 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.
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