Chemical Properties of (1R,4R,5S)-1-Isopropyl-4-methoxy-4-methylbicyclo[3.1.0]hexane (CAS 1100111-06-5)

InChI

InChI=1S/C11H20O/c1-8(2)11-6-5-10(3,12-4)9(11)7-11/h8-9H,5-7H2,1-4H3

InChI Key

SCWGDYORLGVQND-UHFFFAOYSA-N

Formula

C11H20O

SMILES

COC1(C)CCC2(C(C)C)CC12

Molecular Weight¹

168.28

CAS

1100111-06-5

• 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	0.3559		Relay (1.0) Calculated Property
ΔfG°	37.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-140.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.66	kJ/mol	Joback Calculated Property
ΔvapH°	53.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-3.07		Relay (1.0) Calculated Property
logPoct/wat	2.848		Crippen Calculated Property
McVol	150.000	ml/mol	McGowan Calculated Property
Pc	2587.22	kPa	Joback Calculated Property
Inp	[1120.20; 1120.20]
Inp	1120.20		NIST
Inp	1120.20		NIST
Tboil	449.28	K	Relay (1.0) Calculated Property
Tc	687.23	K	Relay (1.0) Calculated Property
Tfus	223.62	K	Relay (1.0) Calculated Property
Vc	0.516	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[362.08; 459.17]	J/mol×K	[482.35; 689.43]
Cp,gas	362.08	J/mol×K	482.35	Joback Calculated Property
Cp,gas	381.32	J/mol×K	516.86	Joback Calculated Property
Cp,gas	399.07	J/mol×K	551.38	Joback Calculated Property
Cp,gas	415.52	J/mol×K	585.89	Joback Calculated Property
Cp,gas	430.88	J/mol×K	620.40	Joback Calculated Property
Cp,gas	445.36	J/mol×K	654.92	Joback Calculated Property
Cp,gas	459.17	J/mol×K	689.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1R,4R,5S)-1-Isopropyl-4-methoxy-4-methylbicyclo[3.1.0]hexane.

Sources

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

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