Chemical Properties of Heptane, 3-bromo- (CAS 1974-05-6)

InChI

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

InChI Key

MLHXKYLLJRLHGH-UHFFFAOYSA-N

Formula

C7H15Br

SMILES

CCCCC(Br)CC

Molecular Weight¹

179.10

CAS

1974-05-6

Other Names

• 3-Bromoheptane

• 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).
• 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 : 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	0.4240		Relay (1.0) Calculated Property
ΔfG°	19.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-163.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.65	kJ/mol	Joback Calculated Property
ΔvapH°	47.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.68	eV	Relay (1.0) Calculated Property
log10WS	-3.82		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	[988.00; 1048.00]
Inp	1036.00		NIST
Inp	1048.00		NIST
Inp	1022.00		NIST
Inp	988.00		NIST
Inp	988.00		NIST
I	[1156.00; 1181.00]
I	1163.00		NIST
I	1181.00		NIST
I	1156.00		NIST
Tboil	430.86	K	Relay (1.0) Calculated Property
Tc	628.30	K	Relay (1.0) Calculated Property
Tfus	177.87	K	Relay (1.0) Calculated Property
Vc	0.475	m3/kmol	Relay (1.0) Calculated Property

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	[0.0064391; 0.0003085]	Pa×s	[213.45; 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
Temperature range, min.			213.45
Temperature range, max.			428.54
η	0.0064391	Pa×s	213.45	Calculated Property
η	0.0035003	Pa×s	237.35	Calculated Property
η	0.0021272	Pa×s	261.25	Calculated Property
η	0.0014053	Pa×s	285.15	Calculated Property
η	0.0009899	Pa×s	309.04	Calculated Property
η	0.0007332	Pa×s	332.94	Calculated Property
η	0.0005654	Pa×s	356.84	Calculated Property
η	0.0004505	Pa×s	380.74	Calculated Property
η	0.0003686	Pa×s	404.64	Calculated Property
η	0.0003085	Pa×s	428.54	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[331.32; 470.57]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49837e+01
Coefficient B			-3.93983e+03
Coefficient C			-6.32340e+01
Temperature range, min.			331.32
Temperature range, max.			470.57
Pvap	1.33	kPa	331.32	Calculated Property
Pvap	2.97	kPa	346.79	Calculated Property
Pvap	6.10	kPa	362.26	Calculated Property
Pvap	11.66	kPa	377.74	Calculated Property
Pvap	20.99	kPa	393.21	Calculated Property
Pvap	35.83	kPa	408.68	Calculated Property
Pvap	58.42	kPa	424.15	Calculated Property
Pvap	91.50	kPa	439.63	Calculated Property
Pvap	138.33	kPa	455.10	Calculated Property
Pvap	202.66	kPa	470.57	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 3-bromo-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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