Chemical Properties of 1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxohexyl)-, methyl ester, [R-(R*,R*)]- (CAS 17904-27-7)

InChI

InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3

InChI Key

IIWNDLDEVPJIBT-UHFFFAOYSA-N

Formula

C16H26O3

SMILES

COC(=O)C1=CCC(C(C)CC(=O)CC(C)C)CC1

Molecular Weight¹

266.38

CAS

17904-27-7

Other Names

• 1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxohexyl)-, methyl ester, (1R,4R)-(+)-
• (+)-Juvabione
• Juvabione
• Juvabionine

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.5921		Relay (1.0) Calculated Property
ΔfG°	-239.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-642.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.20	kJ/mol	Joback Calculated Property
ΔvapH°	85.00	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
log10WS	-3.86		Relay (1.0) Calculated Property
logPoct/wat	3.527		Crippen Calculated Property
McVol	230.150	ml/mol	McGowan Calculated Property
Pc	1731.78	kPa	Joback Calculated Property
Inp	[2017.00; 2017.00]
Inp	2017.00		NIST
Inp	2017.00		NIST
Tboil	579.87	K	Relay (1.0) Calculated Property
Tc	779.53	K	Relay (1.0) Calculated Property
Tfus	326.84	K	Relay (1.0) Calculated Property
Vc	0.788	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[674.69; 768.27]	J/mol×K	[718.45; 923.93]
Cp,gas	674.69	J/mol×K	718.45	Joback Calculated Property
Cp,gas	693.10	J/mol×K	752.70	Joback Calculated Property
Cp,gas	710.36	J/mol×K	786.94	Joback Calculated Property
Cp,gas	726.48	J/mol×K	821.19	Joback Calculated Property
Cp,gas	741.49	J/mol×K	855.44	Joback Calculated Property
Cp,gas	755.42	J/mol×K	889.68	Joback Calculated Property
Cp,gas	768.27	J/mol×K	923.93	Joback Calculated Property
η	[0.0001141; 0.0023659]	Pa×s	[382.83; 718.45]
η	0.0023659	Pa×s	382.83	Joback Calculated Property
η	0.0010344	Pa×s	438.77	Joback Calculated Property
η	0.0005453	Pa×s	494.70	Joback Calculated Property
η	0.0003274	Pa×s	550.64	Joback Calculated Property
η	0.0002160	Pa×s	606.58	Joback Calculated Property
η	0.0001528	Pa×s	662.51	Joback Calculated Property
η	0.0001141	Pa×s	718.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxohexyl)-, methyl ester, [R-(R*,R*)]-.

Sources

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

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