Chemical Properties of Diethylmalonic acid, heptyl 1,1,1-trifluoroprop-2-yl ester

InChI

InChI=1S/C17H29F3O4/c1-5-8-9-10-11-12-23-14(21)16(6-2,7-3)15(22)24-13(4)17(18,19)20/h13H,5-12H2,1-4H3

InChI Key

JCZGOAUZRBUVAU-UHFFFAOYSA-N

Formula

C17H29F3O4

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F

Molecular Weight¹

354.41

• 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	-1645.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.25	kJ/mol	Joback Calculated Property
ΔvapH°	79.77	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.67		Relay (1.0) Calculated Property
logPoct/wat	4.800		Crippen Calculated Property
McVol	270.580	ml/mol	McGowan Calculated Property
Inp	[1603.00; 1603.00]
Inp	1603.00		NIST
Inp	1603.00		NIST
Tboil	541.85	K	Relay (1.0) Calculated Property
Tfus	276.40	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	[818.32; 902.78]	J/mol×K	[731.85; 907.60]
Cp,gas	818.32	J/mol×K	731.85	Joback Calculated Property
Cp,gas	834.54	J/mol×K	761.14	Joback Calculated Property
Cp,gas	849.87	J/mol×K	790.43	Joback Calculated Property
Cp,gas	864.32	J/mol×K	819.72	Joback Calculated Property
Cp,gas	877.93	J/mol×K	849.01	Joback Calculated Property
Cp,gas	890.74	J/mol×K	878.30	Joback Calculated Property
Cp,gas	902.78	J/mol×K	907.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, heptyl 1,1,1-trifluoroprop-2-yl 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.