Chemical Properties of Diethylmalonic acid, 2-fluorophenyl hexadecyl ester

InChI

InChI=1S/C29H47FO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-24-33-27(31)29(5-2,6-3)28(32)34-26-23-20-19-22-25(26)30/h19-20,22-23H,4-18,21,24H2,1-3H3

InChI Key

MFWJPWLMTCLSKL-UHFFFAOYSA-N

Formula

C29H47FO4

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccccc1F

Molecular Weight¹

478.68

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	68.92	kJ/mol	Joback Calculated Property
log10WS	-7.88		Relay (1.0) Calculated Property
logPoct/wat	8.562		Crippen Calculated Property
McVol	412.360	ml/mol	McGowan Calculated Property
Pc	729.67	kPa	Joback Calculated Property
Inp	[3113.00; 3113.00]
Inp	3113.00		NIST
Inp	3113.00		NIST
Tboil	670.66	K	Relay (1.0) Calculated Property
Tfus	317.75	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[605.39; 1418.66]	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			-1.06430e+01
Coefficient B			2.64846e+00
Coefficient C			-1.51696e-03
Coefficient D			2.97800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	605.39	J/mol×K	273.00	Calculated Property
Cp,gas	749.65	J/mol×K	353.78	Calculated Property
Cp,gas	878.24	J/mol×K	434.56	Calculated Property
Cp,gas	992.10	J/mol×K	515.33	Calculated Property
Cp,gas	1092.17	J/mol×K	596.11	Calculated Property
Cp,gas	1179.39	J/mol×K	676.89	Calculated Property
Cp,gas	1254.71	J/mol×K	757.67	Calculated Property
Cp,gas	1319.07	J/mol×K	838.44	Calculated Property
Cp,gas	1373.40	J/mol×K	919.22	Calculated Property
Cp,gas	1418.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-fluorophenyl hexadecyl 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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