Chemical Properties of Dimethylmalonic acid, heptadecyl 2,3,4-trifluorophenyl ester

InChI

InChI=1S/C28H43F3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-34-26(32)28(2,3)27(33)35-23-20-19-22(29)24(30)25(23)31/h19-20H,4-18,21H2,1-3H3

InChI Key

CNTUBCYAEAGROR-UHFFFAOYSA-N

Formula

C28H43F3O4

SMILES

CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F

Molecular Weight¹

500.63

• 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	1.2241		Relay (1.0) Calculated Property
ΔfG°	-781.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-1493.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	68.55	kJ/mol	Joback Calculated Property
ΔvapH°	126.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	Relay (1.0) Calculated Property
log10WS	-8.66		Relay (1.0) Calculated Property
logPoct/wat	8.450		Crippen Calculated Property
McVol	401.810	ml/mol	McGowan Calculated Property
Pc	753.08	kPa	Joback Calculated Property
Inp	[2934.00; 2934.00]
Inp	2934.00		NIST
Inp	2934.00		NIST
Tboil	658.75	K	Relay (1.0) Calculated Property
Tc	859.24	K	Relay (1.0) Calculated Property
Tfus	314.77	K	Relay (1.0) Calculated Property
Vc	1.520	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1388.00; 1472.01]	J/mol×K	[1028.82; 1270.91]
Cp,gas	1388.00	J/mol×K	1028.82	Joback Calculated Property
Cp,gas	1406.10	J/mol×K	1069.17	Joback Calculated Property
Cp,gas	1422.44	J/mol×K	1109.52	Joback Calculated Property
Cp,gas	1437.11	J/mol×K	1149.87	Joback Calculated Property
Cp,gas	1450.20	J/mol×K	1190.21	Joback Calculated Property
Cp,gas	1461.80	J/mol×K	1230.56	Joback Calculated Property
Cp,gas	1472.01	J/mol×K	1270.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, heptadecyl 2,3,4-trifluorophenyl ester.

Sources

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

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