Chemical Properties of 2-Butanone, 3,3-dimethyl- (CAS 75-97-8)

InChI

InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3

InChI Key

PJGSXYOJTGTZAV-UHFFFAOYSA-N

Formula

C6H12O

SMILES

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

Molecular Weight¹

100.16

CAS

75-97-8

Other Names

• .alpha.,.alpha.,.alpha.-trimethylacetone
• 1,1,1-TRIMETHYLACETONE
• 1,1-Dimethylethyl methyl ketone
• 2,2-Dimethyl-3-butanone
• 2,2-Dimethylbutanone
• 3,3-DIMETHYL-2-BUTANONE
• 3,3-Dimethyl-butan-2-one
• 3,3-Dimethylbutanone
• 3,3-dimethylbutanone-2
• Ketone, t-butyl methyl
• Ketone, tert-butyl methyl
• Methyl t-butyl ketone
• Methyl tert-butyl ketone
• NSC 935
• PINACOLINE
• Pinacolin
• Pinacolone
• Pinakolin
• t-Butyl methyl ketone
• tert-Butyl methyl ketone
• tert-C4H9COCH3

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	840.10	kJ/mol	NIST
BasG	[808.20; 810.00]	kJ/mol
BasG	808.20	kJ/mol	NIST
BasG	810.00 ± 0.40	kJ/mol	NIST
BasG	809.60	kJ/mol	NIST
ΔcH°liquid	-3747.49 ± 0.81	kJ/mol	NIST
ΔfG°	-126.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-290.67 ± 0.88	kJ/mol	NIST
ΔfH°liquid	-328.54 ± 0.28	kJ/mol	NIST
ΔfusH°	5.48	kJ/mol	Joback Calculated Property
ΔvapH°	[37.87; 38.30]	kJ/mol
ΔvapH°	38.00	kJ/mol	NIST
ΔvapH°	38.30	kJ/mol	NIST
ΔvapH°	37.87 ± 0.08	kJ/mol	NIST
ΔvapH°	37.90 ± 0.10	kJ/mol	NIST
IE	[8.88; 9.40]	eV
IE	9.14 ± 0.03	eV	NIST
IE	Outlier 9.40	eV	NIST
IE	9.12 ± 0.01	eV	NIST
IE	9.17 ± 0.06	eV	NIST
IE	9.11 ± 0.01	eV	NIST
IE	9.24	eV	NIST
IE	Outlier 8.88 ± 0.04	eV	NIST
IE	9.14 ± 0.01	eV	NIST
IE	9.17 ± 0.03	eV	NIST
IE	9.18 ± 0.03	eV	NIST
IE	9.21	eV	NIST
log10WS	[-0.72; -0.72]
log10WS	-0.72		Aq. Sol...
log10WS	-0.72		Estimat...
logPoct/wat	1.621		Crippen Calculated Property
McVol	96.970	ml/mol	McGowan Calculated Property
Pc	3411.87	kPa	Joback Calculated Property
Inp	[665.00; 705.00]
Inp	693.10		NIST
Inp	697.44		NIST
Inp	690.48		NIST
Inp	691.81		NIST
Inp	693.30		NIST
Inp	695.47		NIST
Inp	697.00		NIST
Inp	692.00		NIST
Inp	693.00		NIST
Inp	696.00		NIST
Inp	698.00		NIST
Inp	675.00		NIST
Inp	685.00		NIST
Inp	672.00		NIST
Inp	Outlier 665.00		NIST
Inp	692.00		NIST
Inp	692.00		NIST
Inp	681.00		NIST
Inp	705.00		NIST
Inp	Outlier 665.00		NIST
Inp	693.00		NIST
Inp	692.00		NIST
Inp	695.00		NIST
Inp	692.00		NIST
Inp	692.00		NIST
Inp	693.00		NIST
Inp	705.00		NIST
Inp	698.00		NIST
Inp	Outlier 665.00		NIST
Inp	692.00		NIST
Inp	693.10		NIST
Inp	695.47		NIST
Inp	698.00		NIST
I	[949.00; 986.30]
I	986.30		NIST
I	968.50		NIST
I	974.30		NIST
I	980.20		NIST
I	978.00		NIST
I	978.00		NIST
I	949.00		NIST
I	978.00		NIST
I	968.00		NIST
I	960.00		NIST
I	986.30		NIST
I	949.00		NIST
I	978.00		NIST
S°liquid	282.40	J/mol×K	NIST
Tboil	[363.15; 447.50]	K
Tboil	379.20	K	NIST
Tboil	379.30	K	NIST
Tboil	378.63 ± 0.20	K	NIST
Tboil	379.20 ± 0.50	K	NIST
Tboil	379.40 ± 0.50	K	NIST
Tboil	379.00 ± 0.30	K	NIST
Tboil	378.35 ± 0.50	K	NIST
Tboil	378.65 ± 0.50	K	NIST
Tboil	377.00 ± 2.00	K	NIST
Tboil	363.15	K	NIST
Tboil	399.15 ± 0.50	K	NIST
Tboil	383.40 ± 5.00	K	NIST
Tboil	378.90 ± 0.50	K	NIST
Tboil	378.15 ± 1.00	K	NIST
Tboil	379.35 ± 0.50	K	NIST
Tboil	378.15 ± 2.00	K	NIST
Tboil	378.15 ± 1.00	K	NIST
Tboil	379.35 ± 0.50	K	NIST
Tboil	379.65 ± 0.50	K	NIST
Tboil	378.75 ± 1.00	K	NIST
Tboil	378.65 ± 0.50	K	NIST
Tboil	379.20 ± 0.50	K	NIST
Tboil	379.15 ± 1.50	K	NIST
Tboil	379.65 ± 0.30	K	NIST
Tboil	378.65 ± 2.00	K	NIST
Tboil	378.85 ± 1.00	K	NIST
Tboil	376.15 ± 5.00	K	NIST
Tboil	379.00 ± 2.50	K	NIST
Tboil	Outlier 447.50 ± 0.30	K	NIST
Tboil	377.15 ± 2.00	K	NIST
Tboil	378.15 ± 3.00	K	NIST
Tboil	379.40 ± 1.00	K	NIST
Tboil	377.65 ± 1.00	K	NIST
Tboil	378.95 ± 1.00	K	NIST
Tboil	379.30 ± 1.00	K	NIST
Tboil	378.15 ± 1.00	K	NIST
Tboil	379.15 ± 0.50	K	NIST
Tboil	378.15 ± 1.00	K	NIST
Tc	562.90	K	NIST
Tfus	[220.65; 223.40]	K
Tfus	220.65	K	Aq. Sol...
Tfus	220.65 ± 0.50	K	NIST
Tfus	223.40 ± 2.00	K	NIST
Tfus	220.65 ± 0.50	K	NIST
Ttriple	221.74 ± 0.05	K	NIST
Vc	0.366	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[182.00; 189.16]	J/mol×K	[385.67; 410.70]
Cp,gas	182.00 ± 0.27	J/mol×K	385.67	NIST
Cp,gas	183.97 ± 0.28	J/mol×K	392.13	NIST
Cp,gas	185.98 ± 0.28	J/mol×K	399.53	NIST
Cp,gas	187.61 ± 0.28	J/mol×K	405.07	NIST
Cp,gas	189.16 ± 0.28	J/mol×K	410.70	NIST
Cp,liquid	[206.90; 207.30]	J/mol×K	[298.15; 298.15]
Cp,liquid	206.90	J/mol×K	298.15	NIST
Cp,liquid	207.30	J/mol×K	298.15	NIST
η	[0.0003363; 0.0066076]	Pa×s	[209.73; 387.32]
η	0.0066076	Pa×s	209.73	Joback Calculated Property
η	0.0029595	Pa×s	239.33	Joback Calculated Property
η	0.0015819	Pa×s	268.93	Joback Calculated Property
η	0.0009573	Pa×s	298.52	Joback Calculated Property
η	0.0006343	Pa×s	328.12	Joback Calculated Property
η	0.0004499	Pa×s	357.72	Joback Calculated Property
η	0.0003363	Pa×s	387.32	Joback Calculated Property
ΔfusH	[11.33; 11.34]	kJ/mol	[221.70; 221.74]
ΔfusH	11.34	kJ/mol	221.70	NIST
ΔfusH	11.34	kJ/mol	221.70	NIST
ΔfusH	11.33	kJ/mol	221.74	NIST
ΔvapH	[33.10; 50.78]	kJ/mol	[308.00; 529.00]
ΔvapH	37.80 ± 0.10	kJ/mol	308.00	NIST
ΔvapH	37.50 ± 0.10	kJ/mol	313.00	NIST
ΔvapH	36.90 ± 0.10	kJ/mol	323.00	NIST
ΔvapH	36.70 ± 0.10	kJ/mol	328.00	NIST
ΔvapH	35.80 ± 0.10	kJ/mol	338.00	NIST
ΔvapH	36.10	kJ/mol	338.00	NIST
ΔvapH	35.40 ± 0.10	kJ/mol	343.00	NIST
ΔvapH	38.30	kJ/mol	345.50	NIST
ΔvapH	36.90	kJ/mol	346.00	NIST
ΔvapH	35.00 ± 0.10	kJ/mol	348.00	NIST
ΔvapH	33.39	kJ/mol	379.30	NIST
ΔvapH	34.90	kJ/mol	381.50	NIST
ΔvapH	50.78	kJ/mol	441.40	NIST
ΔvapH	33.80	kJ/mol	452.50	NIST
ΔvapH	33.10	kJ/mol	529.00	NIST
ΔfusS	[51.04; 51.10]	J/mol×K	[221.70; 221.74]
ΔfusS	51.04	J/mol×K	221.70	NIST
ΔfusS	51.10	J/mol×K	221.74	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[293.37; 407.54]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.59883e+01
Coefficient B			-3.80943e+03
Coefficient C			-5.07410e+01
Temperature range, min.			293.37
Temperature range, max.			407.54
Pvap	1.33	kPa	293.37	Calculated Property
Pvap	2.91	kPa	306.06	Calculated Property
Pvap	5.89	kPa	318.74	Calculated Property
Pvap	11.21	kPa	331.43	Calculated Property
Pvap	20.15	kPa	344.11	Calculated Property
Pvap	34.52	kPa	356.80	Calculated Property
Pvap	56.65	kPa	369.48	Calculated Property
Pvap	89.50	kPa	382.17	Calculated Property
Pvap	136.73	kPa	394.85	Calculated Property
Pvap	202.67	kPa	407.54	Calculated Property
Pvap	[1.30; 203.00]	kPa	[277.15; 405.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.43512e+01
Coefficient B			-6.93657e+03
Coefficient C			-8.79890e+00
Coefficient D			5.59014e-06
Temperature range, min.			277.15
Temperature range, max.			405.00
Pvap	1.30	kPa	277.15	Calculated Property
Pvap	2.97	kPa	291.36	Calculated Property
Pvap	6.19	kPa	305.56	Calculated Property
Pvap	11.96	kPa	319.77	Calculated Property
Pvap	21.63	kPa	333.97	Calculated Property
Pvap	36.93	kPa	348.18	Calculated Property
Pvap	60.01	kPa	362.38	Calculated Property
Pvap	93.40	kPa	376.59	Calculated Property
Pvap	139.99	kPa	390.79	Calculated Property
Pvap	203.00	kPa	405.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanone, 3,3-dimethyl-.

Mixtures

• 1-Propanol, 2,2-dimethyl- + 2-Butanone, 3,3-dimethyl-
• Propane, 2-methoxy-2-methyl- + 2-Butanone, 3,3-dimethyl-
• 1-Propanol, 2,2-dimethyl- + Propane, 2-methoxy-2-methyl- + 2-Butanone, 3,3-dimethyl-
• 2-Butanone, 3,3-dimethyl- + Water
• 2-Butanone, 3,3-dimethyl- + Phenol + Water
• 2-Butanone, 3,3-dimethyl- + Propanoic acid + Water
• Butanoic acid + 2-Butanone, 3,3-dimethyl- + Water
• Acetic acid + 2-Butanone, 3,3-dimethyl- + Water
• Phenol, 2-methyl- + 2-Butanone, 3,3-dimethyl- + Water
• Phenol, 3-methyl- + 2-Butanone, 3,3-dimethyl- + Water
• p-Cresol + 2-Butanone, 3,3-dimethyl- + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Isothermal vapour liquid equilibria in the binary and ternary systems composed of tert-butyl methyl ether, 3,3-dimethyl-2-butanone and 2,2-dimethyl-1-propanol
• Screening solvents to extract phenol from aqueous solutions by the COSMO-SAC model and extraction process simulation
• Liquid Phase Equilibria of the Water + Propionic or Butyric Acid + Methyl tert-Butyl Ketone Ternary Systems at (298.15 and 323.15) K
• Liquid Liquid Phase Equilibria for the Ternary Water + Acetic Acid + 3,3-Dimethyl-2-butanone System at (298.15, 313.15 and 323.15) K
• Liquid Liquid Equilibrium for the Ternary Systems Methyl tert-Butyl Ketone + o-, m-, p-Cresol + Water at (298.2, 313.2, and 323.2) K
• Phase Equilibrium on Extraction Methylphenols from Aqueous Solution with 3,3-Dimethyl-2-butanone at 333.2 K and 353.2 K
• Air-Water Partitioning of C5 and C6 Alkanones: Measurement, Critical Compilation, Correlation, and Recommended Data
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.