Chemical Properties of Sebacic acid, butyl 1-(pentafluorophenyl)ethyl ester

InChI

InChI=1S/C22H29F5O4/c1-3-4-13-30-15(28)11-9-7-5-6-8-10-12-16(29)31-14(2)17-18(23)20(25)22(27)21(26)19(17)24/h14H,3-13H2,1-2H3

InChI Key

BKOWYFGYFGIDRE-UHFFFAOYSA-N

Formula

C22H29F5O4

SMILES

CCCCOC(=O)CCCCCCCCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

452.46

• 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	1.0690		Relay (1.0) Calculated Property
ΔfG°	-1245.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-1702.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	62.28	kJ/mol	Joback Calculated Property
ΔvapH°	104.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-7.28		Relay (1.0) Calculated Property
logPoct/wat	6.450		Crippen Calculated Property
McVol	320.810	ml/mol	McGowan Calculated Property
Pc	977.17	kPa	Joback Calculated Property
Inp	[2418.00; 2418.00]
Inp	2418.00		NIST
Inp	2418.00		NIST
Tboil	617.63	K	Relay (1.0) Calculated Property
Tc	793.13	K	Relay (1.0) Calculated Property
Tfus	308.49	K	Relay (1.0) Calculated Property
Vc	1.208	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1030.95; 1104.14]	J/mol×K	[902.83; 1105.91]
Cp,gas	1030.95	J/mol×K	902.83	Joback Calculated Property
Cp,gas	1046.26	J/mol×K	936.68	Joback Calculated Property
Cp,gas	1060.31	J/mol×K	970.52	Joback Calculated Property
Cp,gas	1073.11	J/mol×K	1004.37	Joback Calculated Property
Cp,gas	1084.68	J/mol×K	1038.22	Joback Calculated Property
Cp,gas	1095.02	J/mol×K	1072.06	Joback Calculated Property
Cp,gas	1104.14	J/mol×K	1105.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, butyl 1-(pentafluorophenyl)ethyl ester.

Sources

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

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