Chemical Properties of d-methyl-tert-butylcarbinol (CAS 1517-67-5)

InChI

InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3/t5-/m1/s1

InChI Key

DFOXKPDFWGNLJU-RXMQYKEDSA-N

Formula

C6H14O

SMILES

CC(O)C(C)(C)C

Molecular Weight¹

102.17

CAS

1517-67-5

• 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	0.4945		Relay (1.0) Calculated Property
ΔfG°	-136.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-360.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	4.45	kJ/mol	Joback Calculated Property
ΔvapH°	56.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.81	eV	Relay (1.0) Calculated Property
log10WS	-0.64		Relay (1.0) Calculated Property
logPoct/wat	1.413		Crippen Calculated Property
McVol	101.270	ml/mol	McGowan Calculated Property
Pc	3564.27	kPa	Joback Calculated Property
Tboil	[392.65; 393.20]	K
Tboil	393.20 ± 2.00	K	NIST
Tboil	392.65 ± 2.00	K	NIST
Tc	566.01	K	Relay (1.0) Calculated Property
Tfus	276.65	K	Relay (1.0) Calculated Property
Vc	0.359	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[143.49; 349.55]	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			-2.34300e+01
Coefficient B			7.39580e-01
Coefficient C			-5.08000e-04
Coefficient D			1.41400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	143.49	J/mol×K	273.00	Calculated Property
Cp,gas	180.90	J/mol×K	353.78	Calculated Property
Cp,gas	213.63	J/mol×K	434.56	Calculated Property
Cp,gas	242.14	J/mol×K	515.33	Calculated Property
Cp,gas	266.88	J/mol×K	596.11	Calculated Property
Cp,gas	288.28	J/mol×K	676.89	Calculated Property
Cp,gas	306.80	J/mol×K	757.67	Calculated Property
Cp,gas	322.89	J/mol×K	838.44	Calculated Property
Cp,gas	336.99	J/mol×K	919.22	Calculated Property
Cp,gas	349.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.3533787; 0.0002812]	Pa×s	[205.62; 420.21]	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			-1.50143e+01
Coefficient B			2.87335e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			205.62
Temperature range, max.			420.21
η	0.3533787	Pa×s	205.62	Calculated Property
η	0.0827243	Pa×s	229.46	Calculated Property
η	0.0254531	Pa×s	253.31	Calculated Property
η	0.0095924	Pa×s	277.15	Calculated Property
η	0.0042194	Pa×s	300.99	Calculated Property
η	0.0020938	Pa×s	324.84	Calculated Property
η	0.0011435	Pa×s	348.68	Calculated Property
η	0.0006748	Pa×s	372.52	Calculated Property
η	0.0004243	Pa×s	396.37	Calculated Property
η	0.0002812	Pa×s	420.21	Calculated Property

Similar Compounds

Find more compounds similar to d-methyl-tert-butylcarbinol.

Sources

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

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