Chemical Properties of Fumaric acid, 3-methylbutyl 2-fluorophenyl ester

InChI

InChI=1S/C15H17FO4/c1-11(2)9-10-19-14(17)7-8-15(18)20-13-6-4-3-5-12(13)16/h3-8,11H,9-10H2,1-2H3/b8-7+

InChI Key

RNYJOXILEFWWII-BQYQJAHWSA-N

Formula

C15H17FO4

SMILES

CC(C)CCOC(=O)/C=C/C(=O)Oc1ccccc1F

Molecular Weight¹

280.29

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-842.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.76	kJ/mol	Joback Calculated Property
ΔvapH°	91.24	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.58		Relay (1.0) Calculated Property
logPoct/wat	2.877		Crippen Calculated Property
McVol	210.800	ml/mol	McGowan Calculated Property
Inp	[1897.00; 1897.00]
Inp	1897.00		NIST
Inp	1897.00		NIST
Tboil	576.91	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[568.84; 640.53]	J/mol×K	[693.89; 895.88]
Cp,gas	568.84	J/mol×K	693.89	Joback Calculated Property
Cp,gas	583.19	J/mol×K	727.55	Joback Calculated Property
Cp,gas	596.55	J/mol×K	761.22	Joback Calculated Property
Cp,gas	608.94	J/mol×K	794.88	Joback Calculated Property
Cp,gas	620.38	J/mol×K	828.55	Joback Calculated Property
Cp,gas	630.90	J/mol×K	862.21	Joback Calculated Property
Cp,gas	640.53	J/mol×K	895.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 3-methylbutyl 2-fluorophenyl 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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