Chemical Properties of 1,5-Pentanediol, O,O'-di(2,6-difluoro-3-methylbenzoyl)-

InChI

InChI=1S/C21H20F4O4/c1-12-6-8-14(22)16(18(12)24)20(26)28-10-4-3-5-11-29-21(27)17-15(23)9-7-13(2)19(17)25/h6-9H,3-5,10-11H2,1-2H3

InChI Key

KSRKAKSFYPUGAZ-UHFFFAOYSA-N

Formula

C21H20F4O4

SMILES

Cc1ccc(F)c(C(=O)OCCCCCOC(=O)c2c(F)ccc(C)c2F)c1F

Molecular Weight¹

412.37

• 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	1.0002		Relay (1.0) Calculated Property
ΔfG°	-954.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-1285.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.79	kJ/mol	Joback Calculated Property
ΔvapH°	107.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-6.85		Relay (1.0) Calculated Property
logPoct/wat	5.044		Crippen Calculated Property
McVol	281.190	ml/mol	McGowan Calculated Property
Pc	1322.31	kPa	Joback Calculated Property
Inp	[2766.00; 2766.00]
Inp	2766.00		NIST
Inp	2766.00		NIST
Tboil	661.83	K	Relay (1.0) Calculated Property
Tc	901.84	K	Relay (1.0) Calculated Property
Tfus	344.08	K	Relay (1.0) Calculated Property
Vc	1.054	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[862.32; 918.37]	J/mol×K	[912.78; 1122.22]
Cp,gas	862.32	J/mol×K	912.78	Joback Calculated Property
Cp,gas	874.59	J/mol×K	947.69	Joback Calculated Property
Cp,gas	885.68	J/mol×K	982.59	Joback Calculated Property
Cp,gas	895.59	J/mol×K	1017.50	Joback Calculated Property
Cp,gas	904.33	J/mol×K	1052.40	Joback Calculated Property
Cp,gas	911.92	J/mol×K	1087.31	Joback Calculated Property
Cp,gas	918.37	J/mol×K	1122.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,5-Pentanediol, O,O'-di(2,6-difluoro-3-methylbenzoyl)-.

Sources

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

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