Chemical Properties of Propane, 1-iodo-2-methyl- (CAS 513-38-2)

InChI

InChI=1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3

InChI Key

BTUGGGLMQBJCBN-UHFFFAOYSA-N

Formula

C4H9I

SMILES

CC(C)CI

Molecular Weight¹

184.02

CAS

513-38-2

Other Names

• 1-Jod-2-methylpropan
• 1-iodo-2-methylpropane
• Isobutyljodid
• Primary isobutyl iodide
• iso-C4H9I
• isobutyl iodide

• ω : Acentric Factor.
• 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_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.
• 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	0.2311		Relay (1.0) Calculated Property
ΔfG°	38.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-70.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.00	kJ/mol	Joback Calculated Property
ΔvapH°	[38.80; 38.86]	kJ/mol
ΔvapH°	38.86	kJ/mol	NIST
ΔvapH°	38.80 ± 0.10	kJ/mol	NIST
ΔvapH°	38.83 ± 0.02	kJ/mol	NIST
IE	[9.04; 9.40]	eV
IE	9.18 ± 0.01	eV	NIST
IE	9.23	eV	NIST
IE	9.18	eV	NIST
IE	9.20	eV	NIST
IE	9.04	eV	NIST
IE	9.20	eV	NIST
IE	9.20	eV	NIST
IE	9.18 ± 0.01	eV	NIST
IE	9.08	eV	NIST
IE	9.18 ± 0.02	eV	NIST
IE	Outlier 9.40	eV	NIST
log10WS	-3.08		Relay (1.0) Calculated Property
logPoct/wat	2.077		Crippen Calculated Property
McVol	93.040	ml/mol	McGowan Calculated Property
Pc	3829.28	kPa	Joback Calculated Property
Inp	[759.00; 779.00]
Inp	759.00		NIST
Inp	767.00		NIST
Inp	773.00		NIST
Inp	779.00		NIST
Inp	759.00		NIST
Tboil	[393.00; 394.20]	K
Tboil	393.20	K	NIST
Tboil	394.20	K	NIST
Tboil	393.00 ± 2.00	K	NIST
Tboil	393.60 ± 0.50	K	NIST
Tboil	393.60 ± 0.50	K	NIST
Tc	611.62	K	Relay (1.0) Calculated Property
Tfus	[169.00; 180.15]	K
Tfus	180.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	169.15 ± 0.40	K	NIST
Tfus	169.00 ± 0.40	K	NIST
Vc	0.337	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[162.30; 170.00]	J/mol×K	[298.00; 340.00]
Cp,liquid	162.30	J/mol×K	298.00	NIST
Cp,liquid	165.50	J/mol×K	298.15	NIST
Cp,liquid	170.00	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
Cp,liquid	170.00	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
Cp,liquid	170.00	J/mol×K	340.00	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	[33.54; 41.10]	kJ/mol	[324.50; 394.20]
ΔvapH	41.10	kJ/mol	324.50	NIST
ΔvapH	33.54	kJ/mol	394.20	NIST
Pvap	[0.23; 3.53]	kPa	[258.35; 303.23]
Pvap	0.23	kPa	258.35	Vapor Pressure of Selected Organic Iodides
Pvap	0.23	kPa	258.35	Vapor Pressure of Selected Organic Iodides
Pvap	0.23	kPa	258.35	Vapor Pressure of Selected Organic Iodides
Pvap	0.34	kPa	263.70	Vapor Pressure of Selected Organic Iodides
Pvap	0.34	kPa	263.70	Vapor Pressure of Selected Organic Iodides
Pvap	0.47	kPa	268.37	Vapor Pressure of Selected Organic Iodides
Pvap	0.47	kPa	268.37	Vapor Pressure of Selected Organic Iodides
Pvap	0.65	kPa	273.31	Vapor Pressure of Selected Organic Iodides
Pvap	0.64	kPa	273.31	Vapor Pressure of Selected Organic Iodides
Pvap	0.88	kPa	278.35	Vapor Pressure of Selected Organic Iodides
Pvap	0.88	kPa	278.35	Vapor Pressure of Selected Organic Iodides
Pvap	0.88	kPa	278.35	Vapor Pressure of Selected Organic Iodides
Pvap	1.20	kPa	283.39	Vapor Pressure of Selected Organic Iodides
Pvap	1.20	kPa	283.39	Vapor Pressure of Selected Organic Iodides
Pvap	1.20	kPa	283.39	Vapor Pressure of Selected Organic Iodides
Pvap	1.60	kPa	288.35	Vapor Pressure of Selected Organic Iodides
Pvap	1.59	kPa	288.35	Vapor Pressure of Selected Organic Iodides
Pvap	2.09	kPa	293.27	Vapor Pressure of Selected Organic Iodides
Pvap	2.09	kPa	293.27	Vapor Pressure of Selected Organic Iodides
Pvap	2.73	kPa	298.25	Vapor Pressure of Selected Organic Iodides
Pvap	2.73	kPa	298.25	Vapor Pressure of Selected Organic Iodides
Pvap	2.73	kPa	298.25	Vapor Pressure of Selected Organic Iodides
Pvap	3.53	kPa	303.23	Vapor Pressure of Selected Organic Iodides
Pvap	3.52	kPa	303.23	Vapor Pressure of Selected Organic Iodides

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[107.10; 235.40]	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			9.26100e+00
Coefficient B			4.28740e-01
Coefficient C			-2.78400e-04
Coefficient D			7.58000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	107.10	J/mol×K	273.00	Calculated Property
Cp,gas	129.45	J/mol×K	353.78	Calculated Property
Cp,gas	149.22	J/mol×K	434.56	Calculated Property
Cp,gas	166.64	J/mol×K	515.33	Calculated Property
Cp,gas	181.97	J/mol×K	596.11	Calculated Property
Cp,gas	195.42	J/mol×K	676.89	Calculated Property
Cp,gas	207.25	J/mol×K	757.67	Calculated Property
Cp,gas	217.70	J/mol×K	838.44	Calculated Property
Cp,gas	227.00	J/mol×K	919.22	Calculated Property
Cp,gas	235.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0121808; 0.0003160]	Pa×s	[172.77; 415.33]	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			-1.06610e+01
Coefficient B			1.08032e+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.			172.77
Temperature range, max.			415.33
η	0.0121808	Pa×s	172.77	Calculated Property
η	0.0052385	Pa×s	199.72	Calculated Property
η	0.0027535	Pa×s	226.67	Calculated Property
η	0.0016593	Pa×s	253.62	Calculated Property
η	0.0011021	Pa×s	280.57	Calculated Property
η	0.0007865	Pa×s	307.52	Calculated Property
η	0.0005926	Pa×s	334.47	Calculated Property
η	0.0004657	Pa×s	361.42	Calculated Property
η	0.0003785	Pa×s	388.38	Calculated Property
η	0.0003160	Pa×s	415.33	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[292.57; 415.94]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.75134e+01
Coefficient B			-5.16156e+03
Coefficient C			7.07300e+00
Temperature range, min.			292.57
Temperature range, max.			415.94
Pvap	1.33	kPa	292.57	Calculated Property
Pvap	2.83	kPa	306.28	Calculated Property
Pvap	5.65	kPa	319.99	Calculated Property
Pvap	10.66	kPa	333.69	Calculated Property
Pvap	19.15	kPa	347.40	Calculated Property
Pvap	32.93	kPa	361.11	Calculated Property
Pvap	54.47	kPa	374.82	Calculated Property
Pvap	87.00	kPa	388.52	Calculated Property
Pvap	134.68	kPa	402.23	Calculated Property
Pvap	202.66	kPa	415.94	Calculated Property
Pvap	[0.13; 101.13]	kPa	[256.00; 393.60]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54808e+01
Coefficient B			-3.94029e+03
Coefficient C			-3.09200e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			256.00
Temperature range, max.			393.60
Pvap	0.13	kPa	256.00	Calculated Property
Pvap	0.40	kPa	271.29	Calculated Property
Pvap	1.07	kPa	286.58	Calculated Property
Pvap	2.56	kPa	301.87	Calculated Property
Pvap	5.56	kPa	317.16	Calculated Property
Pvap	11.17	kPa	332.44	Calculated Property
Pvap	20.98	kPa	347.73	Calculated Property
Pvap	37.19	kPa	363.02	Calculated Property
Pvap	62.70	kPa	378.31	Calculated Property
Pvap	101.13	kPa	393.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.02]	N/m	[179.65; 394.15]	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			5.95417e-02
Coefficient B			-1.07200e-04
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			179.65
Temperature range, max.			394.15
γ	0.04	N/m	179.65	Calculated Property
γ	0.04	N/m	203.48	Calculated Property
γ	0.04	N/m	227.32	Calculated Property
γ	0.03	N/m	251.15	Calculated Property
γ	0.03	N/m	274.98	Calculated Property
γ	0.03	N/m	298.82	Calculated Property
γ	0.02	N/m	322.65	Calculated Property
γ	0.02	N/m	346.48	Calculated Property
γ	0.02	N/m	370.32	Calculated Property
γ	0.02	N/m	394.15	Calculated Property

Similar Compounds

Find more compounds similar to Propane, 1-iodo-2-methyl-.

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).
• 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
• Crippen Method
• Vapor Pressure of Selected Organic Iodides
• Joback 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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