Chemical Properties of Sebacic acid, isobutyl 2,3,6-trifluorobenzyl ester

InChI

InChI=1S/C21H29F3O4/c1-15(2)13-27-19(25)9-7-5-3-4-6-8-10-20(26)28-14-16-17(22)11-12-18(23)21(16)24/h11-12,15H,3-10,13-14H2,1-2H3

InChI Key

MWHPKSLEFBJEIV-UHFFFAOYSA-N

Formula

C21H29F3O4

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OCc1c(F)ccc(F)c1F

Molecular Weight¹

402.45

• 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°	-845.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-1357.86	kJ/mol	Joback Calculated Property
ΔfusH°	54.31	kJ/mol	Joback Calculated Property
ΔvapH°	82.07	kJ/mol	Joback Calculated Property
log10WS	-6.69		Crippen Calculated Property
logPoct/wat	5.467		Crippen Calculated Property
McVol	303.180	ml/mol	McGowan Calculated Property
Pc	1123.81	kPa	Joback Calculated Property
Inp	[2488.00; 2488.00]
Inp	2488.00		NIST
Inp	2488.00		NIST
Tboil	871.45	K	Joback Calculated Property
Tc	1068.27	K	Joback Calculated Property
Tfus	521.50	K	Joback Calculated Property
Vc	1.200	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[958.17; 1033.53]	J/mol×K	[871.45; 1068.27]
Cp,gas	958.17	J/mol×K	871.45	Joback Calculated Property
Cp,gas	973.52	J/mol×K	904.25	Joback Calculated Property
Cp,gas	987.74	J/mol×K	937.06	Joback Calculated Property
Cp,gas	1000.83	J/mol×K	969.86	Joback Calculated Property
Cp,gas	1012.81	J/mol×K	1002.66	Joback Calculated Property
Cp,gas	1023.71	J/mol×K	1035.47	Joback Calculated Property
Cp,gas	1033.53	J/mol×K	1068.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 2,3,6-trifluorobenzyl ester.

Sources

• 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.