Chemical Properties of Diethylmalonic acid, octadecyl pentafluorophenyl ester

InChI

InChI=1S/C31H47F5O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39-29(37)31(5-2,6-3)30(38)40-28-26(35)24(33)23(32)25(34)27(28)36/h4-22H2,1-3H3

InChI Key

UQNAVIVIVJUNQY-UHFFFAOYSA-N

Formula

C31H47F5O4

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

578.69

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1796.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	84.87	kJ/mol	Joback Calculated Property
ΔvapH°	139.60	kJ/mol	Relay (1.0) Calculated Property
log10WS	-10.23		Relay (1.0) Calculated Property
logPoct/wat	9.899		Crippen Calculated Property
McVol	447.620	ml/mol	McGowan Calculated Property
Inp	[3095.00; 3095.00]
Inp	3095.00		NIST
Inp	3095.00		NIST
Tboil	677.26	K	Relay (1.0) Calculated Property
Tfus	326.30	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 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	[1572.08; 1651.55]	J/mol×K	[1070.02; 1354.10]
Cp,gas	1572.08	J/mol×K	1070.02	Joback Calculated Property
Cp,gas	1591.58	J/mol×K	1117.37	Joback Calculated Property
Cp,gas	1608.36	J/mol×K	1164.71	Joback Calculated Property
Cp,gas	1622.60	J/mol×K	1212.06	Joback Calculated Property
Cp,gas	1634.44	J/mol×K	1259.41	Joback Calculated Property
Cp,gas	1644.03	J/mol×K	1306.76	Joback Calculated Property
Cp,gas	1651.55	J/mol×K	1354.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, octadecyl pentafluorophenyl 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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