Chemical Properties of Diethylmalonic acid, isobutyl pentafluorophenyl ester

InChI

InChI=1S/C17H19F5O4/c1-5-17(6-2,15(23)25-7-8(3)4)16(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h8H,5-7H2,1-4H3

InChI Key

FCRIDQLBLBOJJQ-UHFFFAOYSA-N

Formula

C17H19F5O4

SMILES

CCC(CC)(C(=O)OCC(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

382.32

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• IE : Ionization energy (eV).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7804		Relay (1.0) Calculated Property
ΔfG°	-1284.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-1551.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.92	kJ/mol	Joback Calculated Property
ΔvapH°	83.28	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-6.23		Relay (1.0) Calculated Property
logPoct/wat	4.293		Crippen Calculated Property
McVol	250.360	ml/mol	McGowan Calculated Property
Pc	1371.74	kPa	Joback Calculated Property
Inp	[1679.00; 1679.00]
Inp	1679.00		NIST
Inp	1679.00		NIST
Tboil	548.74	K	Relay (1.0) Calculated Property
Tc	751.18	K	Relay (1.0) Calculated Property
Tfus	322.83	K	Relay (1.0) Calculated Property
Vc	0.913	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[741.46; 807.68]	J/mol×K	[785.20; 972.14]
Cp,gas	741.46	J/mol×K	785.20	Joback Calculated Property
Cp,gas	754.58	J/mol×K	816.36	Joback Calculated Property
Cp,gas	766.86	J/mol×K	847.51	Joback Calculated Property
Cp,gas	778.29	J/mol×K	878.67	Joback Calculated Property
Cp,gas	788.90	J/mol×K	909.82	Joback Calculated Property
Cp,gas	798.69	J/mol×K	940.98	Joback Calculated Property
Cp,gas	807.68	J/mol×K	972.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, isobutyl pentafluorophenyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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