Chemical Properties of 1-Butene, 2,3,3-trimethyl- (CAS 594-56-9)

InChI

InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3

InChI Key

AUYRUAVCWOAHQN-UHFFFAOYSA-N

Formula

C7H14

SMILES

C=C(C)C(C)(C)C

Molecular Weight¹

98.19

CAS

594-56-9

Other Names

• (CH3)3CC(CH3)=CH2
• 2,3,3-Trimethyl-1-butene
• 2,3,3-trimethylbut-1-ene
• TRIPTENE

• 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).
• 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_fusH° : Enthalpy of fusion at standard conditions (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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.1920		KDB
AP	308.350	K	KDB
ΔcH°liquid	-4637.70 ± 1.20	kJ/mol	NIST
ΔfG°	90.19	kJ/mol	Joback Calculated Property
Δc,grossH	4637.67	kJ/mol	KDB
Δc,netH	4329.604	kJ/mol	KDB
ΔfH°gas	-86.54	kJ/mol	KDB
ΔfusH°	3.88	kJ/mol	Joback Calculated Property
ΔvapH°	[32.10; 34.30]	kJ/mol
ΔvapH°	34.30	kJ/mol	NIST
ΔvapH°	32.10	kJ/mol	NIST
IE	9.02 ± 0.01	eV	NIST
log10WS	-2.36		Crippen Calculated Property
logPoct/wat	2.609		Crippen Calculated Property
McVol	105.190	ml/mol	McGowan Calculated Property
Pc	2890.00	kPa	KDB
Inp	[621.00; 643.00]
Inp	633.30		NIST
Inp	626.00		NIST
Inp	626.00		NIST
Inp	638.00		NIST
Inp	640.00		NIST
Inp	Outlier 643.00		NIST
Inp	639.10		NIST
Inp	641.40		NIST
Inp	628.60		NIST
Inp	630.90		NIST
Inp	634.00		NIST
Inp	634.00		NIST
Inp	632.00		NIST
Inp	628.00		NIST
Inp	631.00		NIST
Inp	629.00		NIST
Inp	626.00		NIST
Inp	629.00		NIST
Inp	631.00		NIST
Inp	633.00		NIST
Inp	Outlier 621.00		NIST
Inp	631.65		NIST
Inp	636.20		NIST
Inp	627.00		NIST
Inp	627.10		NIST
Inp	628.00		NIST
Inp	630.00		NIST
Inp	632.00		NIST
Inp	630.00		NIST
Inp	631.00		NIST
Inp	637.00		NIST
Inp	636.00		NIST
Inp	636.00		NIST
Inp	633.00		NIST
Inp	632.00		NIST
Inp	634.00		NIST
Inp	631.65		NIST
Inp	633.30		NIST
Inp	Outlier 643.00		NIST
Inp	634.00		NIST
Inp	629.00		NIST
Inp	Outlier 621.00		NIST
Inp	633.00		NIST
Tboil	351.00	K	KDB
Tc	533.00	K	KDB
Tfus	[153.25; 163.30]	K
Tfus	163.30	K	KDB
Tfus	163.15 ± 0.06	K	NIST
Tfus	161.30 ± 0.50	K	NIST
Tfus	161.25 ± 0.50	K	NIST
Tfus	Outlier 153.25 ± 0.30	K	NIST
Tfus	161.75 ± 0.10	K	NIST
Vc	0.400	m3/kmol	KDB
Zc	0.2608520		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.89; 250.18]	J/mol×K	[352.89; 534.95]
Cp,gas	180.89	J/mol×K	352.89	Joback Calculated Property
Cp,gas	194.04	J/mol×K	383.23	Joback Calculated Property
Cp,gas	206.50	J/mol×K	413.58	Joback Calculated Property
Cp,gas	218.32	J/mol×K	443.92	Joback Calculated Property
Cp,gas	229.52	J/mol×K	474.26	Joback Calculated Property
Cp,gas	240.13	J/mol×K	504.60	Joback Calculated Property
Cp,gas	250.18	J/mol×K	534.95	Joback Calculated Property
ΔvapH	[32.10; 32.40]	kJ/mol	[319.50; 320.50]
ΔvapH	32.10	kJ/mol	319.50	NIST
ΔvapH	32.40	kJ/mol	320.50	NIST
n0	1.40007		298.15	KDB
ρl	705.00	kg/m3	293.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[252.62; 375.85]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.40003e+01
Coefficient B			-2.92266e+03
Coefficient C			-3.94820e+01
Temperature range, min.			252.62
Temperature range, max.			375.85
Pvap	1.33	kPa	252.62	Calculated Property
Pvap	3.05	kPa	266.31	Calculated Property
Pvap	6.35	kPa	280.00	Calculated Property
Pvap	12.23	kPa	293.70	Calculated Property
Pvap	22.00	kPa	307.39	Calculated Property
Pvap	37.39	kPa	321.08	Calculated Property
Pvap	60.51	kPa	334.77	Calculated Property
Pvap	93.82	kPa	348.47	Calculated Property
Pvap	140.16	kPa	362.16	Calculated Property
Pvap	202.64	kPa	375.85	Calculated Property
Pvap	[6.77e-05; 3140.15]	kPa	[163.30; 531.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.69686e+01
Coefficient B			-6.31675e+03
Coefficient C			-9.43880e+00
Coefficient D			7.82230e-06
Temperature range, min.			163.30
Temperature range, max.			531.00
Pvap	6.77e-05	kPa	163.30	Calculated Property
Pvap	0.02	kPa	204.16	Calculated Property
Pvap	0.76	kPa	245.01	Calculated Property
Pvap	8.41	kPa	285.87	Calculated Property
Pvap	45.96	kPa	326.72	Calculated Property
Pvap	161.80	kPa	367.58	Calculated Property
Pvap	427.75	kPa	408.43	Calculated Property
Pvap	933.70	kPa	449.29	Calculated Property
Pvap	1789.68	kPa	490.14	Calculated Property
Pvap	3140.15	kPa	531.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butene, 2,3,3-trimethyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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