Chemical Properties of 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl), PFBO # 1

InChI

InChI=1S/C20H22F5NO/c1-11-6-5-9-20(3,4)14(11)8-7-12(2)26-27-10-13-15(21)17(23)19(25)18(24)16(13)22/h7-8H,5-6,9-10H2,1-4H3/b8-7+,26-12?

InChI Key

AHAXBXYOISZKFM-SRGMPAQCSA-N

Formula

C20H22F5NO

SMILES

CC(C=CC1=C(C)CCCC1(C)C)=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

387.39

• Δ_fH°_gas : Enthalpy of formation 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1095.67	kJ/mol	Joback Calculated Property
ΔvapH°	68.27	kJ/mol	Joback Calculated Property
log10WS	-8.05		Crippen Calculated Property
logPoct/wat	6.357		Crippen Calculated Property
McVol	269.840	ml/mol	McGowan Calculated Property
Pc	1176.05	kPa	Joback Calculated Property
Inp	[2045.00; 2045.00]
Inp	2045.00		NIST
Inp	2045.00		NIST
I	[2415.00; 2415.00]
I	2415.00		NIST
I	2415.00		NIST
Tboil	836.98	K	Joback Calculated Property
Tc	1044.13	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl), PFBO # 1.

Sources

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

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