Chemical Properties of 3-methylbutane-1,2-diol (CAS 50468-22-9)

InChI

InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3

InChI Key

HJJZIMFAIMUSBW-UHFFFAOYSA-N

Formula

C5H12O2

SMILES

CC(C)C(O)CO

Molecular Weight¹

104.15

CAS

50468-22-9

• 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).
• 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	0.6708		Relay (1.0) Calculated Property
ΔfG°	-287.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-477.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.84	kJ/mol	Joback Calculated Property
ΔvapH°	75.04	kJ/mol	Relay (1.0) Calculated Property
IE	10.17	eV	Relay (1.0) Calculated Property
log10WS	0.17		Relay (1.0) Calculated Property
logPoct/wat	-0.004		Crippen Calculated Property
McVol	93.050	ml/mol	McGowan Calculated Property
Pc	4456.32	kPa	Joback Calculated Property
Tboil	[461.15; 473.02]	K
Tboil	461.15 ± 2.00	K	NIST
Tboil	473.02 ± 3.00	K	NIST
Tc	658.11	K	Relay (1.0) Calculated Property
Tfus	285.46	K	Relay (1.0) Calculated Property
Vc	0.331	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.92; 315.70]	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			5.56100e+00
Coefficient B			5.58640e-01
Coefficient C			-3.15400e-04
Coefficient D			6.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.92	J/mol×K	273.00	Calculated Property
Cp,gas	166.68	J/mol×K	353.78	Calculated Property
Cp,gas	194.25	J/mol×K	434.56	Calculated Property
Cp,gas	218.84	J/mol×K	515.33	Calculated Property
Cp,gas	240.67	J/mol×K	596.11	Calculated Property
Cp,gas	259.94	J/mol×K	676.89	Calculated Property
Cp,gas	276.86	J/mol×K	757.67	Calculated Property
Cp,gas	291.66	J/mol×K	838.44	Calculated Property
Cp,gas	304.53	J/mol×K	919.22	Calculated Property
Cp,gas	315.70	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[1.1462269; 0.0001743]	Pa×s	[237.75; 463.03]	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			-1.79332e+01
Coefficient B			4.29606e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			237.75
Temperature range, max.			463.03
η	1.1462269	Pa×s	237.75	Calculated Property
η	0.2050059	Pa×s	262.78	Calculated Property
η	0.0494631	Pa×s	287.81	Calculated Property
η	0.0149833	Pa×s	312.84	Calculated Property
η	0.0054173	Pa×s	337.87	Calculated Property
η	0.0022538	Pa×s	362.90	Calculated Property
η	0.0010500	Pa×s	387.93	Calculated Property
η	0.0005366	Pa×s	412.96	Calculated Property
η	0.0002961	Pa×s	438.00	Calculated Property
η	0.0001743	Pa×s	463.03	Calculated Property

Similar Compounds

Find more compounds similar to 3-methylbutane-1,2-diol.

Sources

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

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