Chemical Properties of Sebacic acid, 4-bromo-2,6-difluorobenzyl 2-methylhex-3-yl ester

InChI

InChI=1S/C24H35BrF2O4/c1-4-11-22(17(2)3)31-24(29)13-10-8-6-5-7-9-12-23(28)30-16-19-20(26)14-18(25)15-21(19)27/h14-15,17,22H,4-13,16H2,1-3H3

InChI Key

IDRNHHMDAQAFEU-UHFFFAOYSA-N

Formula

C24H35BrF2O4

SMILES

CCCC(OC(=O)CCCCCCCCC(=O)OCc1c(F)cc(Br)cc1F)C(C)C

Molecular Weight¹

505.43

• 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°	-613.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-1202.62	kJ/mol	Joback Calculated Property
ΔfusH°	60.76	kJ/mol	Joback Calculated Property
ΔvapH°	95.62	kJ/mol	Joback Calculated Property
log10WS	-8.89		Crippen Calculated Property
logPoct/wat	7.259		Crippen Calculated Property
McVol	361.180	ml/mol	McGowan Calculated Property
Pc	1008.45	kPa	Joback Calculated Property
Inp	[2930.00; 2930.00]
Inp	2930.00		NIST
Inp	2930.00		NIST
Tboil	1006.54	K	Joback Calculated Property
Tc	1232.84	K	Joback Calculated Property
Tfus	599.52	K	Joback Calculated Property
Vc	1.405	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1171.89; 1238.92]	J/mol×K	[1006.54; 1232.84]
Cp,gas	1171.89	J/mol×K	1006.54	Joback Calculated Property
Cp,gas	1186.60	J/mol×K	1044.26	Joback Calculated Property
Cp,gas	1199.84	J/mol×K	1081.97	Joback Calculated Property
Cp,gas	1211.64	J/mol×K	1119.69	Joback Calculated Property
Cp,gas	1222.06	J/mol×K	1157.41	Joback Calculated Property
Cp,gas	1231.14	J/mol×K	1195.13	Joback Calculated Property
Cp,gas	1238.92	J/mol×K	1232.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 4-bromo-2,6-difluorobenzyl 2-methylhex-3-yl ester.

Sources

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

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