Chemical Properties of Butane, 2-chloro-2,3-dimethyl- (CAS 594-57-0)

InChI

InChI=1S/C6H13Cl/c1-5(2)6(3,4)7/h5H,1-4H3

InChI Key

HEMQRALQJLCVBR-UHFFFAOYSA-N

Formula

C6H13Cl

SMILES

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

Molecular Weight¹

120.62

CAS

594-57-0

Other Names

• 2-Chloro-2,3-dimethylbutane

• 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_fH°_liquid : Liquid phase 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).
• I_np : Non-polar retention indices.
• I_p : 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2578		Relay (1.0) Calculated Property
ΔfG°	-11.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-228.95	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-262.00 ± 2.00	kJ/mol	NIST
ΔfusH°	4.56	kJ/mol	Joback Calculated Property
ΔvapH°	36.55	kJ/mol	Relay (1.0) Calculated Property
IE	10.01	eV	Relay (1.0) Calculated Property
log10WS	-3.17		Relay (1.0) Calculated Property
logPoct/wat	2.660		Crippen Calculated Property
McVol	107.640	ml/mol	McGowan Calculated Property
Pc	3072.75	kPa	Joback Calculated Property
Inp	[830.00; 836.00]
Inp	831.00		NIST
Inp	836.00		NIST
Inp	830.00		NIST
Ip	[916.00; 927.00]
Ip	927.00		NIST
Ip	916.00		NIST
Ip	919.00		NIST
Tboil	[381.65; 385.20]	K
Tboil	385.20	K	NIST
Tboil	382.65 ± 3.00	K	NIST
Tboil	381.65 ± 1.50	K	NIST
Tboil	385.15 ± 1.50	K	NIST
Tc	586.65	K	Relay (1.0) Calculated Property
Tfus	263.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.385	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.40; 339.15]	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			-1.58300e+01
Coefficient B			7.12380e-01
Coefficient C			-4.98000e-04
Coefficient D			1.40600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.40	J/mol×K	273.00	Calculated Property
Cp,gas	180.09	J/mol×K	353.78	Calculated Property
Cp,gas	211.23	J/mol×K	434.56	Calculated Property
Cp,gas	238.27	J/mol×K	515.33	Calculated Property
Cp,gas	261.65	J/mol×K	596.11	Calculated Property
Cp,gas	281.80	J/mol×K	676.89	Calculated Property
Cp,gas	299.19	J/mol×K	757.67	Calculated Property
Cp,gas	314.24	J/mol×K	838.44	Calculated Property
Cp,gas	327.42	J/mol×K	919.22	Calculated Property
Cp,gas	339.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014020; 0.0002691]	Pa×s	[263.15; 391.47]	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			-1.16053e+01
Coefficient B			1.32508e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			263.15
Temperature range, max.			391.47
η	0.0014020	Pa×s	263.15	Calculated Property
η	0.0010823	Pa×s	277.41	Calculated Property
η	0.0008569	Pa×s	291.67	Calculated Property
η	0.0006934	Pa×s	305.92	Calculated Property
η	0.0005718	Pa×s	320.18	Calculated Property
η	0.0004793	Pa×s	334.44	Calculated Property
η	0.0004076	Pa×s	348.70	Calculated Property
η	0.0003511	Pa×s	362.96	Calculated Property
η	0.0003058	Pa×s	377.21	Calculated Property
η	0.0002691	Pa×s	391.47	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.21; 202.66]	kPa	[262.75; 408.18]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54766e+01
Coefficient B			-3.65901e+03
Coefficient C			-4.82220e+01
Temperature range, min.			262.75
Temperature range, max.			408.18
Pvap	0.21	kPa	262.75	Calculated Property
Pvap	0.68	kPa	278.91	Calculated Property
Pvap	1.92	kPa	295.07	Calculated Property
Pvap	4.78	kPa	311.23	Calculated Property
Pvap	10.69	kPa	327.39	Calculated Property
Pvap	21.91	kPa	343.54	Calculated Property
Pvap	41.66	kPa	359.70	Calculated Property
Pvap	74.36	kPa	375.86	Calculated Property
Pvap	125.68	kPa	392.02	Calculated Property
Pvap	202.66	kPa	408.18	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 2-chloro-2,3-dimethyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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