Chemical Properties of Benzene, (bromomethyl)- (CAS 100-39-0)

InChI

InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

AGEZXYOZHKGVCM-UHFFFAOYSA-N

Formula

C7H7Br

SMILES

BrCc1ccccc1

Molecular Weight¹

171.03

CAS

100-39-0

Other Names

• (Bromomethyl)benzene
• 1-Bromotoluene
• Benzyl bromide
• Bromophenylmethane
• Bromotoluene, «alpha»
• NSC 8041
• Phenylmethyl bromide
• Toluene, «alpha»-bromo-
• UN 1737
• «alpha»-Bromotoluene
• «omega»-Bromotoluene

• 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_fusH : Enthalpy of fusion at a given temperature (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.
• 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	0.3921		Relay (1.0) Calculated Property
ΔfG°	134.79	kJ/mol	Joback Calculated Property
ΔfH°gas	84.00 ± 4.00	kJ/mol	NIST
ΔfH°liquid	[16.00; 30.00]	kJ/mol
ΔfH°liquid	22.00	kJ/mol	NIST
ΔfH°liquid	16.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	30.00 ± 14.00	kJ/mol	NIST
ΔfusH°	13.21	kJ/mol	Joback Calculated Property
ΔvapH°	[47.30; 53.70]	kJ/mol
ΔvapH°	53.30 ± 0.70	kJ/mol	NIST
ΔvapH°	53.70	kJ/mol	NIST
ΔvapH°	50.50 ± 0.50	kJ/mol	NIST
ΔvapH°	47.30 ± 4.20	kJ/mol	NIST
IE	[8.90; 9.23]	eV
IE	8.99 ± 0.01	eV	NIST
IE	9.02 ± 0.02	eV	NIST
IE	8.99 ± 0.01	eV	NIST
IE	8.90	eV	NIST
IE	9.10 ± 0.10	eV	NIST
IE	9.10 ± 0.05	eV	NIST
IE	9.23	eV	NIST
log10WS	-2.66		Relay (1.0) Calculated Property
logPoct/wat	2.582		Crippen Calculated Property
McVol	103.230	ml/mol	McGowan Calculated Property
Pc	4504.30	kPa	Joback Calculated Property
Inp	[1059.00; 1087.00]
Inp	1087.00		NIST
Inp	1059.00		NIST
Inp	1061.00		NIST
Inp	1087.00		NIST
Tboil	[471.00; 471.70]	K
Tboil	471.70	K	NIST
Tboil	471.00	K	NIST
Tboil	471.00	K	NIST
Tc	688.67	K	Relay (1.0) Calculated Property
Tfus	271.75 ± 0.50	K	NIST
Vc	0.367	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[13.20; 13.20]	kJ/mol	[271.80; 271.80]
ΔfusH	13.20	kJ/mol	271.80	NIST
ΔfusH	13.20	kJ/mol	271.80	NIST
ΔvapH	[46.90; 48.10]	kJ/mol	[374.50; 388.50]
ΔvapH	48.10	kJ/mol	374.50	NIST
ΔvapH	46.90	kJ/mol	388.50	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[400.00; 400.00]	K	[11.00; 11.00]
Tboilr	400.00	K	11.00	NIST
Tboilr	400.00	K	11.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[110.71; 271.01]	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			-2.91890e+01
Coefficient B			6.28100e-01
Coefficient C			-4.59600e-04
Coefficient D			1.31700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	110.71	J/mol×K	273.00	Calculated Property
Cp,gas	141.33	J/mol×K	353.78	Calculated Property
Cp,gas	167.77	J/mol×K	434.56	Calculated Property
Cp,gas	190.46	J/mol×K	515.33	Calculated Property
Cp,gas	209.81	J/mol×K	596.11	Calculated Property
Cp,gas	226.23	J/mol×K	676.89	Calculated Property
Cp,gas	240.15	J/mol×K	757.67	Calculated Property
Cp,gas	251.97	J/mol×K	838.44	Calculated Property
Cp,gas	262.12	J/mol×K	919.22	Calculated Property
Cp,gas	271.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021200; 0.0002721]	Pa×s	[271.75; 479.46]	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			-1.08951e+01
Coefficient B			1.28776e+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.			271.75
Temperature range, max.			479.46
η	0.0021200	Pa×s	271.75	Calculated Property
η	0.0014629	Pa×s	294.83	Calculated Property
η	0.0010654	Pa×s	317.91	Calculated Property
η	0.0008099	Pa×s	340.99	Calculated Property
η	0.0006375	Pa×s	364.07	Calculated Property
η	0.0005163	Pa×s	387.15	Calculated Property
η	0.0004282	Pa×s	410.23	Calculated Property
η	0.0003623	Pa×s	433.30	Calculated Property
η	0.0003117	Pa×s	456.38	Calculated Property
η	0.0002721	Pa×s	479.46	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[348.32; 502.50]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42835e+01
Coefficient B			-3.85387e+03
Coefficient C			-7.29640e+01
Temperature range, min.			348.32
Temperature range, max.			502.50
Pvap	1.33	kPa	348.32	Calculated Property
Pvap	3.03	kPa	365.45	Calculated Property
Pvap	6.27	kPa	382.58	Calculated Property
Pvap	12.05	kPa	399.71	Calculated Property
Pvap	21.68	kPa	416.84	Calculated Property
Pvap	36.90	kPa	433.98	Calculated Property
Pvap	59.86	kPa	451.11	Calculated Property
Pvap	93.10	kPa	468.24	Calculated Property
Pvap	139.58	kPa	485.37	Calculated Property
Pvap	202.63	kPa	502.50	Calculated Property
Pvap	[0.13; 99.87]	kPa	[305.40; 471.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53661e+01
Coefficient B			-4.70449e+03
Coefficient C			-3.45700e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			305.40
Temperature range, max.			471.70
Pvap	0.13	kPa	305.40	Calculated Property
Pvap	0.41	kPa	323.88	Calculated Property
Pvap	1.08	kPa	342.36	Calculated Property
Pvap	2.58	kPa	360.83	Calculated Property
Pvap	5.58	kPa	379.31	Calculated Property
Pvap	11.18	kPa	397.79	Calculated Property
Pvap	20.92	kPa	416.27	Calculated Property
Pvap	36.97	kPa	434.74	Calculated Property
Pvap	62.11	kPa	453.22	Calculated Property
Pvap	99.87	kPa	471.70	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, (bromomethyl)-.

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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