Chemical Properties of 3-hydroxy-2,2,4-trimethylpentyl isobutyrate (CAS 77-68-9)

InChI

InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3

InChI Key

DAFHKNAQFPVRKR-UHFFFAOYSA-N

Formula

C12H24O3

SMILES

CC(C)C(=O)OCC(C)(C)C(O)C(C)C

Molecular Weight¹

216.32

CAS

77-68-9

Other Names

• 2-methylpropanoic acid-3-hydroxy-2,4,4-trimethylpentyl ester

• 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).
• 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
ΔfG°	-325.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-712.63	kJ/mol	Joback Calculated Property
ΔfusH°	15.73	kJ/mol	Joback Calculated Property
ΔvapH°	65.68	kJ/mol	Joback Calculated Property
log10WS	-2.36		Crippen Calculated Property
logPoct/wat	2.229		Crippen Calculated Property
McVol	193.250	ml/mol	McGowan Calculated Property
Pc	2086.93	kPa	Joback Calculated Property
Inp	[1365.20; 1380.00]
Inp	1380.00		NIST
Inp	1380.00		NIST
Inp	1365.20		NIST
Inp	1380.00		NIST
Tboil	637.88	K	Joback Calculated Property
Tc	818.75	K	Joback Calculated Property
Tfus	315.40	K	Joback Calculated Property
Vc	0.722	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[534.41; 612.37]	J/mol×K	[637.88; 818.75]
Cp,gas	534.41	J/mol×K	637.88	Joback Calculated Property
Cp,gas	549.20	J/mol×K	668.02	Joback Calculated Property
Cp,gas	563.25	J/mol×K	698.17	Joback Calculated Property
Cp,gas	576.56	J/mol×K	728.31	Joback Calculated Property
Cp,gas	589.17	J/mol×K	758.46	Joback Calculated Property
Cp,gas	601.10	J/mol×K	788.60	Joback Calculated Property
Cp,gas	612.37	J/mol×K	818.75	Joback Calculated Property
η	[0.0000380; 0.0191716]	Pa×s	[315.40; 637.88]
η	0.0191716	Pa×s	315.40	Joback Calculated Property
η	0.0031940	Pa×s	369.15	Joback Calculated Property
η	0.0008392	Pa×s	422.89	Joback Calculated Property
η	0.0002981	Pa×s	476.64	Joback Calculated Property
η	0.0001306	Pa×s	530.39	Joback Calculated Property
η	0.0000666	Pa×s	584.13	Joback Calculated Property
η	0.0000380	Pa×s	637.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-hydroxy-2,2,4-trimethylpentyl isobutyrate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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