Chemical Properties of 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)- (CAS 35044-68-9)

InChI

InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+

InChI Key

BGTBFNDXYDYBEY-FNORWQNLSA-N

Formula

C13H20O

SMILES

CC=CC(=O)C1=C(C)CCCC1(C)C

Molecular Weight¹

192.30

CAS

35044-68-9

Other Names

• 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
• 2,6,6-Trimethyl-1-crotonoyl-1-cyclohexene
• Damascone

• 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.
• I : 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°	39.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-202.61	kJ/mol	Joback Calculated Property
ΔfusH°	17.21	kJ/mol	Joback Calculated Property
ΔvapH°	52.13	kJ/mol	Joback Calculated Property
log10WS	-3.90		Crippen Calculated Property
logPoct/wat	3.658		Crippen Calculated Property
McVol	176.140	ml/mol	McGowan Calculated Property
Pc	2278.41	kPa	Joback Calculated Property
Inp	[1366.60; 1456.00]
Inp	1395.00		NIST
Inp	1400.00		NIST
Inp	1406.00		NIST
Inp	1408.00		NIST
Inp	1391.60		NIST
Inp	1393.00		NIST
Inp	1409.00		NIST
Inp	1403.00		NIST
Inp	1383.00		NIST
Inp	1401.00		NIST
Inp	Outlier 1366.60		NIST
Inp	Outlier 1366.80		NIST
Inp	1394.00		NIST
Inp	1412.00		NIST
Inp	1420.00		NIST
Inp	1411.00		NIST
Inp	1415.00		NIST
Inp	1419.30		NIST
Inp	1392.00		NIST
Inp	Outlier 1456.00		NIST
Inp	1419.00		NIST
Inp	1422.00		NIST
Inp	1431.00		NIST
Inp	1431.00		NIST
Inp	1400.00		NIST
Inp	1391.60		NIST
Inp	1401.00		NIST
I	[1782.00; 1836.00]
I	1797.00		NIST
I	Outlier 1782.00		NIST
I	1836.00		NIST
I	1830.00		NIST
I	1830.00		NIST
I	1824.00		NIST
I	1822.00		NIST
I	1830.00		NIST
I	1815.00		NIST
I	1830.00		NIST
I	1830.00		NIST
I	1836.00		NIST
I	1830.00		NIST
I	1797.00		NIST
Tboil	583.78	K	Joback Calculated Property
Tc	802.88	K	Joback Calculated Property
Tfus	338.20	K	Joback Calculated Property
Vc	0.666	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[437.25; 531.49]	J/mol×K	[583.78; 802.88]
Cp,gas	437.25	J/mol×K	583.78	Joback Calculated Property
Cp,gas	455.12	J/mol×K	620.30	Joback Calculated Property
Cp,gas	471.95	J/mol×K	656.81	Joback Calculated Property
Cp,gas	487.87	J/mol×K	693.33	Joback Calculated Property
Cp,gas	503.02	J/mol×K	729.85	Joback Calculated Property
Cp,gas	517.51	J/mol×K	766.36	Joback Calculated Property
Cp,gas	531.49	J/mol×K	802.88	Joback Calculated Property

Similar Compounds

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

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.