Chemical Properties of Succinic acid, hept-2-yl 2,3,4-trifluorophenyl ester

InChI

InChI=1S/C17H21F3O4/c1-3-4-5-6-11(2)23-14(21)9-10-15(22)24-13-8-7-12(18)16(19)17(13)20/h7-8,11H,3-6,9-10H2,1-2H3

InChI Key

KSXDGIGTIXLFOS-UHFFFAOYSA-N

Formula

C17H21F3O4

SMILES

CCCCCC(C)OC(=O)CCC(=O)Oc1ccc(F)c(F)c1F

Molecular Weight¹

346.34

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1304.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.11	kJ/mol	Joback Calculated Property
ΔvapH°	90.18	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.301		Crippen Calculated Property
McVol	246.820	ml/mol	McGowan Calculated Property
Inp	[1985.00; 1985.00]
Inp	1985.00		NIST
Inp	1985.00		NIST
Tboil	575.37	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, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[373.47; 806.70]	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			6.38360e+01
Coefficient B			1.29314e+00
Coefficient C			-5.94280e-04
Coefficient D			4.40000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	373.47	J/mol×K	273.00	Calculated Property
Cp,gas	448.89	J/mol×K	353.78	Calculated Property
Cp,gas	517.16	J/mol×K	434.56	Calculated Property
Cp,gas	578.43	J/mol×K	515.33	Calculated Property
Cp,gas	632.84	J/mol×K	596.11	Calculated Property
Cp,gas	680.51	J/mol×K	676.89	Calculated Property
Cp,gas	721.59	J/mol×K	757.67	Calculated Property
Cp,gas	756.22	J/mol×K	838.44	Calculated Property
Cp,gas	784.55	J/mol×K	919.22	Calculated Property
Cp,gas	806.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, hept-2-yl 2,3,4-trifluorophenyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.