Chemical Properties of Dimethylmalonic acid, 2-chloro-6-fluorophenyl heptadecyl ester

InChI

InChI=1S/C28H44ClFO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-26(31)28(2,3)27(32)34-25-23(29)20-19-21-24(25)30/h19-21H,4-18,22H2,1-3H3

InChI Key

XLJMBAGVLMAMHN-UHFFFAOYSA-N

Formula

C28H44ClFO4

SMILES

CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1c(F)cccc1Cl

Molecular Weight¹

499.10

• 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).
• 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
ΔfG°	-393.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-1117.86	kJ/mol	Joback Calculated Property
ΔfusH°	66.98	kJ/mol	Joback Calculated Property
ΔvapH°	102.11	kJ/mol	Joback Calculated Property
log10WS	-9.79		Crippen Calculated Property
logPoct/wat	8.825		Crippen Calculated Property
McVol	410.510	ml/mol	McGowan Calculated Property
Pc	782.00	kPa	Joback Calculated Property
Inp	[3191.00; 3191.00]
Inp	3191.00		NIST
Inp	3191.00		NIST
Tboil	1062.73	K	Joback Calculated Property
Tc	1308.40	K	Joback Calculated Property
Tfus	634.03	K	Joback Calculated Property
Vc	1.599	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1400.66; 1479.92]	J/mol×K	[1062.73; 1308.40]
Cp,gas	1400.66	J/mol×K	1062.73	Joback Calculated Property
Cp,gas	1417.68	J/mol×K	1103.67	Joback Calculated Property
Cp,gas	1433.03	J/mol×K	1144.62	Joback Calculated Property
Cp,gas	1446.83	J/mol×K	1185.56	Joback Calculated Property
Cp,gas	1459.17	J/mol×K	1226.51	Joback Calculated Property
Cp,gas	1470.16	J/mol×K	1267.45	Joback Calculated Property
Cp,gas	1479.92	J/mol×K	1308.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 2-chloro-6-fluorophenyl heptadecyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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