Chemical Properties of 1-Propene, 3-bromo- (CAS 106-95-6)

InChI

InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2

InChI Key

BHELZAPQIKSEDF-UHFFFAOYSA-N

Formula

C3H5Br

SMILES

C=CCBr

Molecular Weight¹

120.98

CAS

106-95-6

Other Names

• 1-BROMO-2-PROPENE
• 2-PROPENYL BROMIDE
• 3-Bromo-1-propene
• 3-Bromopropene
• 3-Bromopropylene
• 3-bromoprop-1-ene
• ALLYL BROMIDE
• Bromallylene
• CH2=CHCH2Br
• NSC 7596
• Propene, 3-bromo-
• UN 1099

• 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_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).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2730		KDB
ΔfG°	76.54	kJ/mol	Joback Calculated Property
ΔfH°gas	[45.60; 47.70]	kJ/mol
ΔfH°gas	47.70	kJ/mol	NIST
ΔfH°gas	45.60 ± 6.70	kJ/mol	NIST
ΔfH°liquid	[13.00; 20.00]	kJ/mol
ΔfH°liquid	20.00	kJ/mol	NIST
ΔfH°liquid	13.00 ± 5.90	kJ/mol	NIST
ΔfusH°	7.53	kJ/mol	Joback Calculated Property
ΔvapH°	[32.85; 33.00]	kJ/mol
ΔvapH°	32.85	kJ/mol	NIST
ΔvapH°	33.00 ± 2.00	kJ/mol	NIST
IE	[9.96; 10.18]	eV
IE	9.96	eV	NIST
IE	10.00	eV	NIST
IE	10.01	eV	NIST
IE	10.18	eV	NIST
IE	10.06	eV	NIST
log10WS	-1.50		Aq. Sol...
logPoct/wat	1.567		Crippen Calculated Property
McVol	66.330	ml/mol	McGowan Calculated Property
Pc	5140.00	kPa	KDB
Tboil	[343.15; 344.00]	K
Tboil	343.20	K	KDB
Tboil	343.70	K	NIST
Tboil	343.50 ± 0.50	K	NIST
Tboil	344.00	K	NIST
Tboil	343.30	K	NIST
Tboil	344.00 ± 0.50	K	NIST
Tboil	343.15 ± 0.30	K	NIST
Tboil	344.00 ± 4.00	K	NIST
Tc	[540.20; 544.40]	K
Tc	540.20	K	KDB
Tc	544.40	K	NIST
Tfus	[153.75; 154.15]	K
Tfus	154.00	K	KDB
Tfus	154.05	K	Aq. Sol...
Tfus	154.15 ± 0.60	K	NIST
Tfus	153.75 ± 0.30	K	NIST
Vc	0.246	m3/kmol	KDB
Zc	0.2820910		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[84.11; 112.60]	J/mol×K	[330.88; 520.87]
T(K) Ideal gas heat capacity (J/mol×K) 85 90 95 100 105 110 115 350 400 450 500
Cp,gas	84.11	J/mol×K	330.88	Joback Calculated Property
Cp,gas	89.57	J/mol×K	362.54	Joback Calculated Property
Cp,gas	94.72	J/mol×K	394.21	Joback Calculated Property
Cp,gas	99.59	J/mol×K	425.87	Joback Calculated Property
Cp,gas	104.18	J/mol×K	457.54	Joback Calculated Property
Cp,gas	108.52	J/mol×K	489.20	Joback Calculated Property
Cp,gas	112.60	J/mol×K	520.87	Joback Calculated Property
η	[0.0003461; 0.0026050]	Pa×s	[181.61; 330.88]
T(K) Dynamic viscosity (Pa×s) 5.00e-4 1.00e-3 1.50e-3 2.00e-3 2.50e-3 200 250 300
η	0.0026050	Pa×s	181.61	Joback Calculated Property
η	0.0015195	Pa×s	206.49	Joback Calculated Property
η	0.0009953	Pa×s	231.37	Joback Calculated Property
η	0.0007077	Pa×s	256.25	Joback Calculated Property
η	0.0005346	Pa×s	281.12	Joback Calculated Property
η	0.0004226	Pa×s	306.00	Joback Calculated Property
η	0.0003461	Pa×s	330.88	Joback Calculated Property
ΔvapH	[30.24; 32.20]	kJ/mol	[317.50; 343.30]
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 30.5 31 31.5 32 320 330 340
ΔvapH	32.20	kJ/mol	317.50	NIST
ΔvapH	31.70 ± 0.10	kJ/mol	318.00	NIST
ΔvapH	31.00 ± 0.10	kJ/mol	330.00	NIST
ΔvapH	30.40 ± 0.10	kJ/mol	341.00	NIST
ΔvapH	30.24	kJ/mol	343.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[248.88; 366.77]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.48222e+01
Coefficient B			-3.24359e+03
Coefficient C			-2.57210e+01
Temperature range, min.			248.88
Temperature range, max.			366.77
T(K) Vapor pressure (kPa) 0 50 100 150 200 250 300 350
Pvap	1.33	kPa	248.88	Calculated Property
Pvap	2.98	kPa	261.98	Calculated Property
Pvap	6.14	kPa	275.08	Calculated Property
Pvap	11.75	kPa	288.18	Calculated Property
Pvap	21.14	kPa	301.28	Calculated Property
Pvap	36.06	kPa	314.37	Calculated Property
Pvap	58.73	kPa	327.47	Calculated Property
Pvap	91.85	kPa	340.57	Calculated Property
Pvap	138.61	kPa	353.67	Calculated Property
Pvap	202.66	kPa	366.77	Calculated Property
Pvap	[13.07; 5162.14]	kPa	[290.15; 540.20]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			5.18997e+01
Coefficient B			-5.28376e+03
Coefficient C			-5.55985e+00
Coefficient D			4.84143e-06
Temperature range, min.			290.15
Temperature range, max.			540.20
T(K) Vapor pressure (kPa) 0 1000 2000 3000 4000 5000 300 400 500
Pvap	13.07	kPa	290.15	Calculated Property
Pvap	41.89	kPa	317.93	Calculated Property
Pvap	109.29	kPa	345.72	Calculated Property
Pvap	244.18	kPa	373.50	Calculated Property
Pvap	484.28	kPa	401.28	Calculated Property
Pvap	875.47	kPa	429.07	Calculated Property
Pvap	1471.43	kPa	456.85	Calculated Property
Pvap	2334.22	kPa	484.63	Calculated Property
Pvap	3536.00	kPa	512.42	Calculated Property
Pvap	5162.14	kPa	540.20	Calculated Property

Similar Compounds

Find more compounds similar to 1-Propene, 3-bromo-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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