Chemical Properties of Butane, 1-bromo-3-methyl- (CAS 107-82-4)

InChI

InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3

InChI Key

YXZFFTJAHVMMLF-UHFFFAOYSA-N

Formula

C5H11Br

SMILES

CC(C)CCBr

Molecular Weight¹

151.05

CAS

107-82-4

Other Names

• 1-Bromo-3-methylbutane
• 3-Methylbutyl bromide
• 4-Bromo-2-methylbutane
• BrCH2CH2CH(CH3)2
• ISO-AMYL BROMIDE
• Isoamyl bromide
• Isopentyl bromide
• UN 2341

• ω : Acentric Factor.
• 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).
• 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).
• 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.
• γ : Surface Tension (N/m).
• 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	0.3827		Relay (1.0) Calculated Property
ΔfG°	3.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-143.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.47	kJ/mol	Joback Calculated Property
ΔvapH°	39.64	kJ/mol	Relay (1.0) Calculated Property
IE	10.02	eV	Relay (1.0) Calculated Property
log10WS	-2.89		Aq. Solubility Prediction
logPoct/wat	2.427		Crippen Calculated Property
McVol	98.810	ml/mol	McGowan Calculated Property
Pc	3805.69	kPa	Joback Calculated Property
Inp	[794.00; 867.00]
Inp	856.00		NIST
Inp	867.00		NIST
Inp	853.00		NIST
Inp	796.00		NIST
Inp	794.00		NIST
Inp	837.00		NIST
Inp	794.00		NIST
Ip	[991.00; 1009.00]
Ip	1002.00		NIST
Ip	1009.00		NIST
Ip	991.00		NIST
Ip	1002.00		NIST
Tboil	[392.00; 394.60]	K
Tboil	393.50 ± 0.50	K	NIST
Tboil	393.60	K	NIST
Tboil	393.40 ± 5.00	K	NIST
Tboil	393.80 ± 0.50	K	NIST
Tboil	393.80 ± 0.40	K	NIST
Tboil	393.45 ± 0.30	K	NIST
Tboil	394.60 ± 0.50	K	NIST
Tboil	393.75 ± 0.50	K	NIST
Tboil	393.50 ± 0.50	K	NIST
Tboil	393.50 ± 0.50	K	NIST
Tboil	393.80 ± 0.40	K	NIST
Tboil	393.50 ± 0.50	K	NIST
Tboil	393.75 ± 0.40	K	NIST
Tboil	Outlier 392.00 ± 4.00	K	NIST
Tc	574.86	K	Relay (1.0) Calculated Property
Tfus	161.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.359	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	187.00	J/mol×K	298.00	NIST
Csat	[191.00; 199.00]	J/mol×K	[310.00; 330.00]
Csat	191.00	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
Csat	195.00	J/mol×K	320.00	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	199.00	J/mol×K	330.00	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
ΔvapH	[36.60; 41.00]	kJ/mol	[323.00; 394.60]
ΔvapH	41.00	kJ/mol	323.00	NIST
ΔvapH	37.90	kJ/mol	371.00	NIST
ΔvapH	36.60	kJ/mol	394.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[125.22; 286.89]	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			4.85200e+00
Coefficient B			5.22940e-01
Coefficient C			-3.22800e-04
Coefficient D			8.19000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	125.22	J/mol×K	273.00	Calculated Property
Cp,gas	153.08	J/mol×K	353.78	Calculated Property
Cp,gas	177.86	J/mol×K	434.56	Calculated Property
Cp,gas	199.82	J/mol×K	515.33	Calculated Property
Cp,gas	219.22	J/mol×K	596.11	Calculated Property
Cp,gas	236.32	J/mol×K	676.89	Calculated Property
Cp,gas	251.38	J/mol×K	757.67	Calculated Property
Cp,gas	264.66	J/mol×K	838.44	Calculated Property
Cp,gas	276.41	J/mol×K	919.22	Calculated Property
Cp,gas	286.89	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0179235; 0.0003033]	Pa×s	[161.15; 398.39]	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			-1.08714e+01
Coefficient B			1.10384e+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.			161.15
Temperature range, max.			398.39
η	0.0179235	Pa×s	161.15	Calculated Property
η	0.0068426	Pa×s	187.51	Calculated Property
η	0.0033122	Pa×s	213.87	Calculated Property
η	0.0018800	Pa×s	240.23	Calculated Property
η	0.0011935	Pa×s	266.59	Calculated Property
η	0.0008223	Pa×s	292.95	Calculated Property
η	0.0006025	Pa×s	319.31	Calculated Property
η	0.0004629	Pa×s	345.67	Calculated Property
η	0.0003691	Pa×s	372.03	Calculated Property
η	0.0003033	Pa×s	398.39	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[288.10; 420.02]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47040e+01
Coefficient B			-3.55550e+03
Coefficient C			-4.14710e+01
Temperature range, min.			288.10
Temperature range, max.			420.02
Pvap	1.33	kPa	288.10	Calculated Property
Pvap	2.99	kPa	302.76	Calculated Property
Pvap	6.17	kPa	317.42	Calculated Property
Pvap	11.81	kPa	332.07	Calculated Property
Pvap	21.25	kPa	346.73	Calculated Property
Pvap	36.24	kPa	361.39	Calculated Property
Pvap	58.98	kPa	376.05	Calculated Property
Pvap	92.12	kPa	390.70	Calculated Property
Pvap	138.83	kPa	405.36	Calculated Property
Pvap	202.67	kPa	420.02	Calculated Property
Pvap	[4.09; 283.17]	kPa	[306.15; 436.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.26440e+01
Coefficient B			-7.33684e+03
Coefficient C			-1.01195e+01
Coefficient D			6.99212e-06
Coefficient E			0.00000e+00
Temperature range, min.			306.15
Temperature range, max.			436.15
Pvap	4.09	kPa	306.15	Calculated Property
Pvap	8.05	kPa	320.59	Calculated Property
Pvap	14.78	kPa	335.04	Calculated Property
Pvap	25.54	kPa	349.48	Calculated Property
Pvap	41.91	kPa	363.93	Calculated Property
Pvap	65.78	kPa	378.37	Calculated Property
Pvap	99.30	kPa	392.82	Calculated Property
Pvap	144.89	kPa	407.26	Calculated Property
Pvap	205.21	kPa	421.71	Calculated Property
Pvap	283.17	kPa	436.15	Calculated Property
Pvap	[0.13; 100.96]	kPa	[252.80; 393.60]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43930e+01
Coefficient B			-3.40872e+03
Coefficient C			-4.49980e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			252.80
Temperature range, max.			393.60
Pvap	0.13	kPa	252.80	Calculated Property
Pvap	0.42	kPa	268.44	Calculated Property
Pvap	1.15	kPa	284.09	Calculated Property
Pvap	2.75	kPa	299.73	Calculated Property
Pvap	5.96	kPa	315.38	Calculated Property
Pvap	11.89	kPa	331.02	Calculated Property
Pvap	22.05	kPa	346.67	Calculated Property
Pvap	38.50	kPa	362.31	Calculated Property
Pvap	63.77	kPa	377.96	Calculated Property
Pvap	100.96	kPa	393.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.02]	N/m	[161.15; 392.85]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			5.53057e-02
Coefficient B			-9.96000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			161.15
Temperature range, max.			392.85
γ	0.04	N/m	161.15	Calculated Property
γ	0.04	N/m	186.89	Calculated Property
γ	0.03	N/m	212.64	Calculated Property
γ	0.03	N/m	238.38	Calculated Property
γ	0.03	N/m	264.13	Calculated Property
γ	0.03	N/m	289.87	Calculated Property
γ	0.02	N/m	315.62	Calculated Property
γ	0.02	N/m	341.36	Calculated Property
γ	0.02	N/m	367.11	Calculated Property
γ	0.02	N/m	392.85	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 1-bromo-3-methyl-.

Sources

• KDB Vapor Pressure Data
• 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).
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction 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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