Chemical Properties of Heptane, 2-bromo- (CAS 1974-04-5)

InChI

InChI=1S/C7H15Br/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3

InChI Key

HLAUCEOFCOXKNF-UHFFFAOYSA-N

Formula

C7H15Br

SMILES

CCCCCC(C)Br

Molecular Weight¹

179.10

CAS

1974-04-5

Other Names

• 2-Bromoheptane
• 2-Heptyl bromide

• 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_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_boilr : Boiling point at reduced pressure (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	0.4356		Relay (1.0) Calculated Property
ΔfG°	19.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-177.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.65	kJ/mol	Joback Calculated Property
ΔvapH°	48.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.82	eV	Relay (1.0) Calculated Property
log10WS	-4.08		Relay (1.0) Calculated Property
logPoct/wat	3.350		Crippen Calculated Property
McVol	126.990	ml/mol	McGowan Calculated Property
Pc	3042.32	kPa	Joback Calculated Property
Inp	[986.00; 1047.00]
Inp	1037.00		NIST
Inp	1047.00		NIST
Inp	1026.00		NIST
Inp	986.00		NIST
Inp	1037.00		NIST
Inp	986.00		NIST
Ip	[1164.00; 1185.00]
Ip	1175.00		NIST
Ip	1185.00		NIST
Ip	1164.00		NIST
Ip	1173.00		NIST
Ip	1173.00		NIST
Tboil	439.00 ± 3.00	K	NIST
Tc	630.04	K	Relay (1.0) Calculated Property
Tfus	320.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.481	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[167.65; 390.07]	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			3.03400e+00
Coefficient B			7.12940e-01
Coefficient C			-4.31600e-04
Coefficient D			1.05700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	167.65	J/mol×K	273.00	Calculated Property
Cp,gas	205.92	J/mol×K	353.78	Calculated Property
Cp,gas	240.02	J/mol×K	434.56	Calculated Property
Cp,gas	270.28	J/mol×K	515.33	Calculated Property
Cp,gas	297.05	J/mol×K	596.11	Calculated Property
Cp,gas	320.65	J/mol×K	676.89	Calculated Property
Cp,gas	341.41	J/mol×K	757.67	Calculated Property
Cp,gas	359.69	J/mol×K	838.44	Calculated Property
Cp,gas	375.79	J/mol×K	919.22	Calculated Property
Cp,gas	390.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008563; 0.0003085]	Pa×s	[320.15; 428.54]	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			-1.10991e+01
Coefficient B			1.29216e+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.			320.15
Temperature range, max.			428.54
η	0.0008563	Pa×s	320.15	Calculated Property
η	0.0007397	Pa×s	332.19	Calculated Property
η	0.0006456	Pa×s	344.24	Calculated Property
η	0.0005687	Pa×s	356.28	Calculated Property
η	0.0005051	Pa×s	368.32	Calculated Property
η	0.0004520	Pa×s	380.37	Calculated Property
η	0.0004072	Pa×s	392.41	Calculated Property
η	0.0003692	Pa×s	404.45	Calculated Property
η	0.0003366	Pa×s	416.49	Calculated Property
η	0.0003085	Pa×s	428.54	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.69; 202.66]	kPa	[320.15; 464.82]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54004e+01
Coefficient B			-4.05153e+03
Coefficient C			-6.32340e+01
Temperature range, min.			320.15
Temperature range, max.			464.82
Pvap	0.69	kPa	320.15	Calculated Property
Pvap	1.75	kPa	336.22	Calculated Property
Pvap	3.99	kPa	352.30	Calculated Property
Pvap	8.35	kPa	368.37	Calculated Property
Pvap	16.24	kPa	384.45	Calculated Property
Pvap	29.62	kPa	400.52	Calculated Property
Pvap	51.15	kPa	416.60	Calculated Property
Pvap	84.23	kPa	432.67	Calculated Property
Pvap	133.07	kPa	448.75	Calculated Property
Pvap	202.66	kPa	464.82	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 2-bromo-.

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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