Chemical Properties of 3-Hydroxy-3-methylvaleric acid (CAS 150-96-9)

InChI

InChI=1S/C6H12O3/c1-3-6(2,9)4-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)

InChI Key

KEGHVPSZIWXTPY-UHFFFAOYSA-N

Formula

C6H12O3

SMILES

CCC(C)(O)CC(=O)O

Molecular Weight¹

132.16

CAS

150-96-9

Other Names

• 3-Hydroxy-3-methylpentanoic acid

• 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 : 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	0.7504		Relay (1.0) Calculated Property
ΔfG°	-478.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-719.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.11	kJ/mol	Joback Calculated Property
ΔvapH°	82.88	kJ/mol	Relay (1.0) Calculated Property
IE	10.17	eV	Relay (1.0) Calculated Property
log10WS	0.61		Relay (1.0) Calculated Property
logPoct/wat	0.622		Crippen Calculated Property
McVol	108.710	ml/mol	McGowan Calculated Property
Pc	3935.71	kPa	Joback Calculated Property
I	[2288.00; 2288.00]
I	2288.00		NIST
I	2288.00		NIST
Tboil	489.55	K	Relay (1.0) Calculated Property
Tc	703.75	K	Relay (1.0) Calculated Property
Tfus	327.97	K	Relay (1.0) Calculated Property
Vc	0.394	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.43; 359.79]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.71480e+01
Coefficient B			7.84440e-01
Coefficient C			-5.77400e-04
Coefficient D			1.69900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.43	J/mol×K	273.00	Calculated Property
Cp,gas	195.63	J/mol×K	353.78	Calculated Property
Cp,gas	228.64	J/mol×K	434.56	Calculated Property
Cp,gas	257.01	J/mol×K	515.33	Calculated Property
Cp,gas	281.28	J/mol×K	596.11	Calculated Property
Cp,gas	301.97	J/mol×K	676.89	Calculated Property
Cp,gas	319.63	J/mol×K	757.67	Calculated Property
Cp,gas	334.80	J/mol×K	838.44	Calculated Property
Cp,gas	348.01	J/mol×K	919.22	Calculated Property
Cp,gas	359.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024130; 0.0001643]	Pa×s	[381.22; 532.57]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.54820e+01
Coefficient B			3.60447e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			381.22
Temperature range, max.			532.57
η	0.0024130	Pa×s	381.22	Calculated Property
η	0.0016183	Pa×s	398.04	Calculated Property
η	0.0011211	Pa×s	414.85	Calculated Property
η	0.0007992	Pa×s	431.67	Calculated Property
η	0.0005844	Pa×s	448.49	Calculated Property
η	0.0004370	Pa×s	465.30	Calculated Property
η	0.0003336	Pa×s	482.12	Calculated Property
η	0.0002593	Pa×s	498.93	Calculated Property
η	0.0002049	Pa×s	515.75	Calculated Property
η	0.0001643	Pa×s	532.57	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hydroxy-3-methylvaleric acid.

Sources

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

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