Chemical Properties of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS 6846-50-0)

InChI

InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3

InChI Key

OMVSWZDEEGIJJI-UHFFFAOYSA-N

Formula

C16H30O4

SMILES

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

Molecular Weight¹

286.41

CAS

6846-50-0

Other Names

• Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester
• 1,3-Pentanediol, 2,2,4-trimethyl-, diisobutyrate
• Kodaflex txib
• Isobutyric acid, 1-isopropyl-2,2-dimethyltrimethylene ester
• 2,2,4-Trimethylpentanediol-1,3-diisobutyrate
• Txib
• 1-isopropyl-2,2-dimethyltrimethylene diisobutyrate

• 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°	-390.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-893.04	kJ/mol	Joback Calculated Property
ΔfusH°	21.26	kJ/mol	Joback Calculated Property
ΔvapH°	66.67	kJ/mol	Joback Calculated Property
log10WS	-3.39		Crippen Calculated Property
logPoct/wat	3.436		Crippen Calculated Property
McVol	251.180	ml/mol	McGowan Calculated Property
Pc	1466.85	kPa	Joback Calculated Property
Inp	[1587.50; 1591.00]
Inp	1587.50		NIST
Inp	1591.00		NIST
Inp	1587.50		NIST
Tboil	713.07	K	Joback Calculated Property
Tc	904.59	K	Joback Calculated Property
Tfus	356.82	K	Joback Calculated Property
Vc	0.945	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[737.61; 829.89]	J/mol×K	[713.07; 904.59]
Cp,gas	737.61	J/mol×K	713.07	Joback Calculated Property
Cp,gas	755.46	J/mol×K	744.99	Joback Calculated Property
Cp,gas	772.29	J/mol×K	776.91	Joback Calculated Property
Cp,gas	788.13	J/mol×K	808.83	Joback Calculated Property
Cp,gas	802.99	J/mol×K	840.75	Joback Calculated Property
Cp,gas	816.90	J/mol×K	872.67	Joback Calculated Property
Cp,gas	829.89	J/mol×K	904.59	Joback Calculated Property
η	[0.0000565; 0.0034893]	Pa×s	[356.82; 713.07]
η	0.0034893	Pa×s	356.82	Joback Calculated Property
η	0.0010748	Pa×s	416.20	Joback Calculated Property
η	0.0004442	Pa×s	475.57	Joback Calculated Property
η	0.0002234	Pa×s	534.95	Joback Calculated Property
η	0.0001289	Pa×s	594.32	Joback Calculated Property
η	0.0000822	Pa×s	653.70	Joback Calculated Property
η	0.0000565	Pa×s	713.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate.

Sources

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

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