Chemical Properties of Bicyclo[3.1.1]hept-2-en-6-one, 2,7,7-trimethyl- (CAS 473-06-3)

InChI

InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3

InChI Key

IECBDTGWSQNQID-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CC1=CCC2C(=O)C1C2(C)C

Molecular Weight¹

150.22

CAS

473-06-3

Other Names

• Chrysanthenone
• 2-Pinen-7-one
• Isochrysanthenone
• Chrysantenone
• Crysanthenone

• 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°	27.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-206.78	kJ/mol	Joback Calculated Property
ΔfusH°	10.94	kJ/mol	Joback Calculated Property
ΔvapH°	41.59	kJ/mol	Joback Calculated Property
log10WS	-2.21		Crippen Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Pc	3002.44	kPa	Joback Calculated Property
Inp	[1086.00; 1158.00]
Inp	1121.00		NIST
Inp	1126.00		NIST
Inp	1089.00		NIST
Inp	1103.00		NIST
Inp	1123.00		NIST
Inp	1121.00		NIST
Inp	1094.00		NIST
Inp	1099.00		NIST
Inp	1123.00		NIST
Inp	1125.00		NIST
Inp	1103.00		NIST
Inp	Outlier 1088.00		NIST
Inp	1106.00		NIST
Inp	1126.00		NIST
Inp	1120.00		NIST
Inp	1092.00		NIST
Inp	1125.00		NIST
Inp	1106.00		NIST
Inp	1124.00		NIST
Inp	1123.00		NIST
Inp	1100.00		NIST
Inp	1125.00		NIST
Inp	1106.00		NIST
Inp	1106.00		NIST
Inp	1102.00		NIST
Inp	1089.00		NIST
Inp	1129.00		NIST
Inp	1128.00		NIST
Inp	1123.00		NIST
Inp	Outlier 1158.00		NIST
Inp	1119.00		NIST
Inp	1120.00		NIST
Inp	1122.00		NIST
Inp	1126.00		NIST
Inp	1132.00		NIST
Inp	1101.00		NIST
Inp	1110.00		NIST
Inp	1127.00		NIST
Inp	1119.00		NIST
Inp	1119.00		NIST
Inp	1096.00		NIST
Inp	1122.00		NIST
Inp	1115.00		NIST
Inp	1105.00		NIST
Inp	1099.00		NIST
Inp	1110.00		NIST
Inp	1128.00		NIST
Inp	1122.00		NIST
Inp	1122.00		NIST
Inp	1123.00		NIST
Inp	1128.00		NIST
Inp	1123.00		NIST
Inp	1121.00		NIST
Inp	1111.00		NIST
Inp	1125.00		NIST
Inp	1131.00		NIST
Inp	1131.00		NIST
Inp	1123.00		NIST
Inp	1124.00		NIST
Inp	1121.00		NIST
Inp	1121.00		NIST
Inp	1122.00		NIST
Inp	1124.00		NIST
Inp	Outlier 1087.00		NIST
Inp	Outlier 1086.00		NIST
Inp	1125.00		NIST
Inp	1129.00		NIST
Inp	1123.00		NIST
Inp	Outlier 1146.00		NIST
Inp	1123.00		NIST
Inp	1123.00		NIST
Inp	1111.00		NIST
Inp	1123.00		NIST
Inp	1111.00		NIST
Inp	1100.00		NIST
Inp	1099.00		NIST
Inp	1106.00		NIST
Inp	1121.00		NIST
I	[1480.00; 1540.00]
I	Outlier 1482.00		NIST
I	1489.00		NIST
I	1500.00		NIST
I	Outlier 1480.00		NIST
I	1540.00		NIST
I	1504.00		NIST
I	1501.00		NIST
I	1510.00		NIST
I	1510.00		NIST
I	1522.00		NIST
I	1522.00		NIST
I	1522.00		NIST
I	1510.00		NIST
I	1522.00		NIST
I	1522.00		NIST
I	1522.00		NIST
I	1522.00		NIST
I	1522.00		NIST
I	1522.00		NIST
I	1522.00		NIST
I	1522.00		NIST
Tboil	513.48	K	Joback Calculated Property
Tc	740.08	K	Joback Calculated Property
Tfus	335.98	K	Joback Calculated Property
Vc	0.491	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[307.39; 393.70]	J/mol×K	[513.48; 740.08]
Cp,gas	307.39	J/mol×K	513.48	Joback Calculated Property
Cp,gas	324.08	J/mol×K	551.25	Joback Calculated Property
Cp,gas	339.67	J/mol×K	589.01	Joback Calculated Property
Cp,gas	354.29	J/mol×K	626.78	Joback Calculated Property
Cp,gas	368.08	J/mol×K	664.55	Joback Calculated Property
Cp,gas	381.17	J/mol×K	702.31	Joback Calculated Property
Cp,gas	393.70	J/mol×K	740.08	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]hept-2-en-6-one, 2,7,7-trimethyl-.

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.