Chemical Properties of Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)- (CAS 513-20-2)

InChI

InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3

InChI Key

MDDYCNAAAZKNAJ-UHFFFAOYSA-N

Formula

C9H14O

SMILES

CC(C)C12CCC(=O)C1C2

Molecular Weight¹

138.21

CAS

513-20-2

Other Names

• Bicyclo[3.1.0]hexan-2-one, 5-isopropyl-
• Sabina ketone
• 5-Isopropylbicyclo[3.1.0]hexan-2-one
• Sabine ketone

• 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°	15.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-211.23	kJ/mol	Joback Calculated Property
ΔfusH°	5.02	kJ/mol	Joback Calculated Property
ΔvapH°	38.16	kJ/mol	Joback Calculated Property
log10WS	-1.93		Crippen Calculated Property
logPoct/wat	2.012		Crippen Calculated Property
McVol	117.520	ml/mol	McGowan Calculated Property
Pc	3325.84	kPa	Joback Calculated Property
Inp	[1114.00; 1187.00]
Inp	1158.00		NIST
Inp	1156.00		NIST
Inp	1156.00		NIST
Inp	1156.00		NIST
Inp	1156.00		NIST
Inp	1156.00		NIST
Inp	1156.00		NIST
Inp	1155.00		NIST
Inp	1151.00		NIST
Inp	1147.00		NIST
Inp	1142.00		NIST
Inp	1132.00		NIST
Inp	Outlier 1126.00		NIST
Inp	1160.00		NIST
Inp	1165.00		NIST
Inp	Outlier 1179.00		NIST
Inp	1154.00		NIST
Inp	1160.00		NIST
Inp	1156.00		NIST
Inp	1156.00		NIST
Inp	1159.00		NIST
Inp	1156.00		NIST
Inp	1159.00		NIST
Inp	1156.00		NIST
Inp	1153.00		NIST
Inp	1156.00		NIST
Inp	1147.00		NIST
Inp	1153.00		NIST
Inp	1147.00		NIST
Inp	1154.00		NIST
Inp	1153.00		NIST
Inp	1143.00		NIST
Inp	1158.00		NIST
Inp	1158.00		NIST
Inp	Outlier 1187.00		NIST
Inp	Outlier 1114.00		NIST
Inp	1160.00		NIST
Inp	1156.00		NIST
Inp	1157.00		NIST
Inp	1154.00		NIST
Inp	1147.00		NIST
Inp	1165.00		NIST
Inp	Outlier 1114.00		NIST
I	[1606.00; 1683.00]
I	Outlier 1606.00		NIST
I	Outlier 1683.00		NIST
I	1675.00		NIST
I	1632.00		NIST
I	1647.00		NIST
I	Outlier 1683.00		NIST
I	1651.00		NIST
I	1652.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1651.00		NIST
Tboil	486.42	K	Joback Calculated Property
Tc	710.14	K	Joback Calculated Property
Tfus	304.19	K	Joback Calculated Property
Vc	0.453	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[278.21; 362.55]	J/mol×K	[486.42; 710.14]
Cp,gas	278.21	J/mol×K	486.42	Joback Calculated Property
Cp,gas	294.86	J/mol×K	523.71	Joback Calculated Property
Cp,gas	310.28	J/mol×K	560.99	Joback Calculated Property
Cp,gas	324.61	J/mol×K	598.28	Joback Calculated Property
Cp,gas	338.00	J/mol×K	635.57	Joback Calculated Property
Cp,gas	350.60	J/mol×K	672.85	Joback Calculated Property
Cp,gas	362.55	J/mol×K	710.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)-.

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.