Chemical Properties of Diglycolic acid, heptyl pentafluorobenzyl ester

InChI

InChI=1S/C18H21F5O5/c1-2-3-4-5-6-7-27-12(24)9-26-10-13(25)28-8-11-14(19)16(21)18(23)17(22)15(11)20/h2-10H2,1H3

InChI Key

OAILAWXPUQXZQU-UHFFFAOYSA-N

Formula

C18H21F5O5

SMILES

CCCCCCCOC(=O)COCC(=O)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

412.35

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ΔfusH°	59.80	kJ/mol	Joback Calculated Property
ΔvapH°	94.71	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.29		Relay (1.0) Calculated Property
logPoct/wat	3.955		Crippen Calculated Property
McVol	270.320	ml/mol	McGowan Calculated Property
Inp	[2624.00; 2624.00]
Inp	2624.00		NIST
Inp	2624.00		NIST
Tboil	619.39	K	Relay (1.0) Calculated Property
Tfus	309.71	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[812.78; 879.05]	J/mol×K	[798.23; 979.58]
Cp,gas	812.78	J/mol×K	798.23	Joback Calculated Property
Cp,gas	826.24	J/mol×K	828.45	Joback Calculated Property
Cp,gas	838.75	J/mol×K	858.68	Joback Calculated Property
Cp,gas	850.29	J/mol×K	888.90	Joback Calculated Property
Cp,gas	860.86	J/mol×K	919.13	Joback Calculated Property
Cp,gas	870.45	J/mol×K	949.35	Joback Calculated Property
Cp,gas	879.05	J/mol×K	979.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, heptyl pentafluorobenzyl 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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