Chemical Properties of (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl 2-methylbutyrate

InChI

InChI=1S/C15H26O3/c1-7-12(4)14(16)18-10-13(11(2)3)8-9-15(5,6)17/h8-9,12-13,17H,2,7,10H2,1,3-6H3/b9-8+

InChI Key

PDMUAEHZDPIZMR-CMDGGOBGSA-N

Formula

C15H26O3

SMILES

C=C(C)C(C=CC(C)(C)O)COC(=O)C(C)CC

Molecular Weight¹

254.37

• 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.
• 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
ω	0.7194		Relay (... Calculated Property
ΔfG°	-137.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-694.00	kJ/mol	Relay (... Calculated Property
ΔfusH°	24.63	kJ/mol	Joback Calculated Property
ΔvapH°	83.68	kJ/mol	Relay (... Calculated Property
IE	9.10	eV	Relay (... Calculated Property
log10WS	-2.45		Relay (... Calculated Property
logPoct/wat	3.095		Crippen Calculated Property
McVol	226.920	ml/mol	McGowan Calculated Property
Pc	1756.54	kPa	Joback Calculated Property
Inp	1577.00		NIST
I	[2172.00; 2172.00]
I	2172.00		NIST
I	2172.00		NIST
Tboil	538.97	K	Relay (... Calculated Property
Tc	729.01	K	Relay (... Calculated Property
Tfus	293.90	K	Relay (... Calculated Property
Vc	0.807	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[648.76; 727.54]	J/mol×K	[707.68; 893.36]
Cp,gas	648.76	J/mol×K	707.68	Joback Calculated Property
Cp,gas	663.77	J/mol×K	738.63	Joback Calculated Property
Cp,gas	677.97	J/mol×K	769.57	Joback Calculated Property
Cp,gas	691.41	J/mol×K	800.52	Joback Calculated Property
Cp,gas	704.11	J/mol×K	831.47	Joback Calculated Property
Cp,gas	716.14	J/mol×K	862.41	Joback Calculated Property
Cp,gas	727.54	J/mol×K	893.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl 2-methylbutyrate.

Sources

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

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