Chemical Properties of Butane, 2,2,3-trimethyl- (CAS 464-06-2)

InChI

InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3

InChI Key

ZISSAWUMDACLOM-UHFFFAOYSA-N

Formula

C7H16

SMILES

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

Molecular Weight¹

100.20

CAS

464-06-2

Other Names

• 2,2,3-trimethylbutane
• 2,3,3-trimethylbutane
• Triptan
• pentamethylethane
• triptane

• ω : Acentric Factor.
• AP : Aniline Point (K).
• 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).
• C_sat : Molar heat capacity at saturation pressure (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (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).
• NFPA Fire : NFPA Fire Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-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).
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2500		KDB
AP	345.350	K	KDB
ΔcH°liquid	[-4804.40; -4803.00]	kJ/mol
ΔcH°liquid	-4803.99 ± 0.50	kJ/mol	NIST
ΔcH°liquid	-4804.40 ± 1.00	kJ/mol	NIST
ΔcH°liquid	-4803.00 ± 1.00	kJ/mol	NIST
μ	0.00	debye	KDB
ΔfG°	4.27	kJ/mol	KDB
Δc,grossH	4804.36	kJ/mol	KDB
Δc,netH	4452.236	kJ/mol	KDB
ΔfH°gas	[-205.90; -204.80]	kJ/mol
ΔfH°gas	-204.90	kJ/mol	KDB
ΔfH°gas	-204.80 ± 1.10	kJ/mol	NIST
ΔfH°gas	-205.90	kJ/mol	NIST
ΔfH°liquid	[-238.00; -236.90]	kJ/mol
ΔfH°liquid	-236.90 ± 1.10	kJ/mol	NIST
ΔfH°liquid	-238.00 ± 1.00	kJ/mol	NIST
ΔfusH°	2.95	kJ/mol	Joback Calculated Property
ΔvapH°	[32.00; 32.19]	kJ/mol
ΔvapH°	32.19	kJ/mol	NIST
ΔvapH°	32.00	kJ/mol	NIST
ΔvapH°	32.04	kJ/mol	NIST
IE	9.90	eV	Relay (1.0) Calculated Property
log10WS	[-4.36; -4.36]
log10WS	-4.36		Aq. Solubility Prediction
log10WS	-4.36		Estimated Solubility
logPoct/wat	2.688		Crippen Calculated Property
McVol	109.490	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
Pc	[2950.00; 3014.42]	kPa
Pc	2950.00	kPa	KDB
Pc	2950.00 ± 50.00	kPa	NIST
Pc	2953.20 ± 40.53	kPa	NIST
Pc	3014.42 ± 50.66	kPa	NIST
ρc	[251.51; 251.51]	kg/m3
ρc	251.51 ± 5.01	kg/m3	NIST
ρc	251.51 ± 5.01	kg/m3	NIST
Inp	[624.70; 652.00]
Inp	Outlier 652.00		NIST
Inp	641.00		NIST
Inp	630.00		NIST
Inp	643.30		NIST
Inp	638.00		NIST
Inp	630.30		NIST
Inp	637.90		NIST
Inp	636.00		NIST
Inp	Outlier 649.70		NIST
Inp	Outlier 652.00		NIST
Inp	635.00		NIST
Inp	638.00		NIST
Inp	641.00		NIST
Inp	639.30		NIST
Inp	641.40		NIST
Inp	635.40		NIST
Inp	636.90		NIST
Inp	638.30		NIST
Inp	639.80		NIST
Inp	634.00		NIST
Inp	635.00		NIST
Inp	636.00		NIST
Inp	638.00		NIST
Inp	639.00		NIST
Inp	641.00		NIST
Inp	639.00		NIST
Inp	639.10		NIST
Inp	637.00		NIST
Inp	637.00		NIST
Inp	637.00		NIST
Inp	632.00		NIST
Inp	641.00		NIST
Inp	642.00		NIST
Inp	643.00		NIST
Inp	645.00		NIST
Inp	639.00		NIST
Inp	641.00		NIST
Inp	641.50		NIST
Inp	640.00		NIST
Inp	640.00		NIST
Inp	643.00		NIST
Inp	643.00		NIST
Inp	640.00		NIST
Inp	643.00		NIST
Inp	646.10		NIST
Inp	648.87		NIST
Inp	Outlier 650.77		NIST
Inp	642.14		NIST
Inp	644.23		NIST
Inp	634.00		NIST
Inp	636.00		NIST
Inp	636.00		NIST
Inp	638.00		NIST
Inp	639.00		NIST
Inp	640.20		NIST
Inp	642.00		NIST
Inp	643.00		NIST
Inp	643.00		NIST
Inp	637.00		NIST
Inp	643.00		NIST
Inp	639.00		NIST
Inp	637.00		NIST
Inp	640.00		NIST
Inp	643.00		NIST
Inp	646.00		NIST
Inp	636.50		NIST
Inp	639.50		NIST
Inp	637.00		NIST
Inp	640.00		NIST
Inp	643.00		NIST
Inp	636.00		NIST
Inp	637.00		NIST
Inp	638.00		NIST
Inp	641.00		NIST
Inp	642.00		NIST
Inp	628.00		NIST
Inp	635.00		NIST
Inp	634.81		NIST
Inp	632.40		NIST
Inp	626.28		NIST
Inp	630.30		NIST
Inp	631.40		NIST
Inp	Outlier 624.70		NIST
Inp	628.10		NIST
Inp	628.59		NIST
Inp	628.62		NIST
Inp	629.00		NIST
Inp	627.97		NIST
Inp	630.06		NIST
Inp	631.28		NIST
Inp	628.44		NIST
Inp	630.41		NIST
Inp	631.53		NIST
Inp	628.00		NIST
Inp	631.00		NIST
Inp	635.00		NIST
Inp	640.00		NIST
Inp	637.00		NIST
Inp	640.00		NIST
Inp	647.00		NIST
Inp	643.00		NIST
Inp	641.00		NIST
Inp	635.00		NIST
Inp	634.00		NIST
Inp	634.00		NIST
Inp	632.00		NIST
Inp	634.00		NIST
Inp	646.00		NIST
Inp	640.00		NIST
Inp	637.00		NIST
Inp	641.00		NIST
Inp	641.00		NIST
Inp	631.00		NIST
Inp	640.00		NIST
Inp	633.00		NIST
Inp	640.00		NIST
Inp	628.00		NIST
Inp	630.00		NIST
Inp	627.00		NIST
Inp	632.00		NIST
Inp	628.00		NIST
Inp	638.00		NIST
Inp	Outlier 651.00		NIST
Inp	634.81		NIST
Inp	634.00		NIST
Inp	632.40		NIST
Inp	628.10		NIST
Inp	630.06		NIST
Inp	628.00		NIST
Inp	631.00		NIST
S°liquid	[27.11; 292.25]	J/mol×K
S°liquid	292.25	J/mol×K	NIST
S°liquid	27.11	J/mol×K	NIST
Tboil	[353.05; 354.20]	K
Tboil	354.01	K	KDB
Tboil	354.10	K	NIST
Tboil	354.00	K	NIST
Tboil	354.03 ± 0.30	K	NIST
Tboil	354.15 ± 0.20	K	NIST
Tboil	354.00 ± 0.20	K	NIST
Tboil	354.20 ± 0.30	K	NIST
Tboil	354.03 ± 0.02	K	NIST
Tboil	354.05 ± 0.20	K	NIST
Tboil	354.05 ± 0.30	K	NIST
Tboil	354.15 ± 0.30	K	NIST
Tboil	354.00 ± 0.20	K	NIST
Tboil	354.05 ± 0.30	K	NIST
Tboil	353.95 ± 0.20	K	NIST
Tboil	354.05 ± 0.20	K	NIST
Tboil	354.20 ± 0.10	K	NIST
Tboil	Outlier 353.05 ± 0.50	K	NIST
Tboil	354.03 ± 0.06	K	NIST
Tboil	354.20 ± 0.10	K	NIST
Tboil	353.95 ± 0.30	K	NIST
Tboil	353.75 ± 0.30	K	NIST
Tboil	354.05 ± 0.20	K	NIST
Tboil	353.85 ± 1.00	K	NIST
Tboil	354.06 ± 0.10	K	NIST
Tboil	354.03 ± 0.10	K	NIST
Tboil	354.02 ± 0.05	K	NIST
Tboil	354.02 ± 0.05	K	NIST
Tboil	354.15 ± 0.50	K	NIST
Tboil	354.15 ± 0.20	K	NIST
Tboil	354.11 ± 0.10	K	NIST
Tboil	354.15 ± 0.50	K	NIST
Tboil	354.15 ± 0.20	K	NIST
Tboil	354.00 ± 0.30	K	NIST
Tboil	354.15 ± 0.50	K	NIST
Tboil	354.05 ± 0.50	K	NIST
Tboil	354.05 ± 0.50	K	NIST
Tboil	353.90 ± 0.50	K	NIST
Tboil	353.90 ± 0.20	K	NIST
Tc	[531.10; 531.45]	K
Tc	531.10	K	KDB
Tc	531.10 ± 0.30	K	NIST
Tc	531.10	K	NIST
Tc	531.11 ± 0.40	K	NIST
Tc	531.45 ± 0.50	K	NIST
Tfus	[236.65; 249.02]	K
Tfus	248.00	K	KDB
Tfus	248.03 ± 0.20	K	NIST
Tfus	248.09 ± 0.50	K	NIST
Tfus	248.02 ± 0.30	K	NIST
Tfus	248.22 ± 0.03	K	NIST
Tfus	247.05 ± 0.50	K	NIST
Tfus	248.09 ± 0.20	K	NIST
Tfus	249.02 ± 0.20	K	NIST
Tfus	246.88 ± 0.08	K	NIST
Tfus	248.02 ± 0.15	K	NIST
Tfus	Outlier 236.65 ± 10.00	K	NIST
Tfus	248.09 ± 0.03	K	NIST
Tfus	246.85 ± 0.30	K	NIST
Tfus	246.85 ± 0.20	K	NIST
Tfus	247.75 ± 0.50	K	NIST
Tfus	248.15 ± 0.50	K	NIST
Tfus	248.15 ± 0.50	K	NIST
Tfus	248.15 ± 2.00	K	NIST
Tfus	248.20 ± 0.40	K	NIST
Ttriple	[247.70; 248.56]	K
Ttriple	248.56 ± 0.07	K	NIST
Ttriple	248.48 ± 0.05	K	NIST
Ttriple	248.53 ± 0.03	K	NIST
Ttriple	248.53 ± 0.05	K	NIST
Ttriple	247.70 ± 0.20	K	NIST
Ttriple	247.70 ± 0.20	K	NIST
Vc	[0.398; 0.398]	m3/kmol
Vc	0.398	m3/kmol	KDB
Vc	0.398	m3/kmol	NIST
Zc	0.2658840		KDB
Zra	0.27		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[178.82; 239.99]	J/mol×K	[328.80; 461.80]
Cp,gas	178.82 ± 0.18	J/mol×K	328.80	NIST
Cp,gas	188.66 ± 0.19	J/mol×K	348.85	NIST
Cp,gas	198.28 ± 0.20	J/mol×K	369.20	NIST
Cp,gas	213.05 ± 0.21	J/mol×K	400.40	NIST
Cp,gas	228.20 ± 0.23	J/mol×K	434.30	NIST
Cp,gas	239.99 ± 0.24	J/mol×K	461.80	NIST
Cp,liquid	[208.40; 213.51]	J/mol×K	[293.90; 298.15]
Cp,liquid	208.40	J/mol×K	293.90	NIST
Cp,liquid	213.51	J/mol×K	298.15	NIST
Csat	[192.50; 218.60]	J/mol×K	[250.00; 310.00]
Csat	192.50	J/mol×K	250.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	196.90	J/mol×K	260.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	201.20	J/mol×K	270.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	202.60	J/mol×K	273.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	205.60	J/mol×K	280.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	209.90	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	213.50	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	214.30	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	218.60	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
η	[0.0002776; 0.0247264]	Pa×s	[156.07; 355.89]
η	0.0247264	Pa×s	156.07	Joback Calculated Property
η	0.0060600	Pa×s	189.37	Joback Calculated Property
η	0.0022618	Pa×s	222.68	Joback Calculated Property
η	0.0010909	Pa×s	255.98	Joback Calculated Property
η	0.0006224	Pa×s	289.28	Joback Calculated Property
η	0.0003987	Pa×s	322.59	Joback Calculated Property
η	0.0002776	Pa×s	355.89	Joback Calculated Property
ΔfusH	[2.20; 2.38]	kJ/mol	[121.00; 247.70]
ΔfusH	2.38	kJ/mol	121.00	NIST
ΔfusH	2.20	kJ/mol	247.70	NIST
ΔfusH	2.20	kJ/mol	247.70	NIST
ΔvapH	[28.90; 32.40]	kJ/mol	[314.00; 418.00]
ΔvapH	31.20 ± 0.10	kJ/mol	314.00	NIST
ΔvapH	32.40	kJ/mol	319.50	NIST
ΔvapH	32.30	kJ/mol	320.50	NIST
ΔvapH	31.90	kJ/mol	337.00	NIST
ΔvapH	28.95	kJ/mol	354.00	KDB
ΔvapH	28.90	kJ/mol	354.00	NIST
ΔvapH	29.90	kJ/mol	418.00	NIST
n0	1.38692		298.15	KDB
ρl	690.00	kg/m3	293.00	KDB
ΔfusS	[8.88; 19.64]	J/mol×K	[121.00; 247.70]
ΔfusS	19.64	J/mol×K	121.00	NIST
ΔfusS	8.88	J/mol×K	247.70	NIST
γ	0.02	N/m	298.20	KDB
λ	[0.09; 0.11]	W/m×K	[257.27; 331.79]
λ	0.11	W/m×K	257.27	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.10	W/m×K	257.53	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.10	W/m×K	257.81	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.10	W/m×K	277.62	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.10	W/m×K	277.90	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.10	W/m×K	278.17	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.10	W/m×K	296.29	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.10	W/m×K	296.58	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.09	W/m×K	296.87	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.09	W/m×K	313.91	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.09	W/m×K	314.21	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.09	W/m×K	314.52	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.09	W/m×K	331.18	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.09	W/m×K	331.48	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
λ	0.09	W/m×K	331.79	Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.91; 202.67]	kPa	[248.57; 379.21]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.39980e+01
Coefficient B			-2.95941e+03
Coefficient C			-3.85160e+01
Temperature range, min.			248.57
Temperature range, max.			379.21
Pvap	0.91	kPa	248.57	Calculated Property
Pvap	2.27	kPa	263.09	Calculated Property
Pvap	5.05	kPa	277.60	Calculated Property
Pvap	10.26	kPa	292.12	Calculated Property
Pvap	19.30	kPa	306.63	Calculated Property
Pvap	34.02	kPa	321.15	Calculated Property
Pvap	56.75	kPa	335.66	Calculated Property
Pvap	90.24	kPa	350.18	Calculated Property
Pvap	137.69	kPa	364.69	Calculated Property
Pvap	202.67	kPa	379.21	Calculated Property
Pvap	[0.92; 2940.14]	kPa	[248.57; 531.17]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.99528e+01
Coefficient B			-6.02823e+03
Coefficient C			-8.37831e+00
Coefficient D			6.93600e-06
Temperature range, min.			248.57
Temperature range, max.			531.17
Pvap	0.92	kPa	248.57	Calculated Property
Pvap	5.79	kPa	279.97	Calculated Property
Pvap	23.69	kPa	311.37	Calculated Property
Pvap	71.97	kPa	342.77	Calculated Property
Pvap	176.60	kPa	374.17	Calculated Property
Pvap	370.89	kPa	405.57	Calculated Property
Pvap	694.16	kPa	436.97	Calculated Property
Pvap	1191.93	kPa	468.37	Calculated Property
Pvap	1918.25	kPa	499.77	Calculated Property
Pvap	2940.14	kPa	531.17	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 2,2,3-trimethyl-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Infinite dilution activity coefficients, specific retention volumes and solvation thermodynamics of hydrocarbons in C78H158 branched alkane solvent
• Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2 (n = 6 to 8)
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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