Chemical Properties of Benzene, (chloromethyl)- (CAS 100-44-7)

InChI

InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

KCXMKQUNVWSEMD-UHFFFAOYSA-N

Formula

C7H7Cl

SMILES

ClCc1ccccc1

Molecular Weight¹

126.59

CAS

100-44-7

Other Names

• (chloromethyl)benzene
• .alpha.-chlorotoluene
• ALPHA-CHLOROTOLUENE
• Benzile (cloruro di)
• Benzylchlorid
• Benzylchloride
• Benzyle (chlorure de)
• C6H5CH2Cl
• Chloromethylbenzene
• Chlorophenylmethane
• Chlorure de benzyle
• NCI-C06360
• NSC 8043
• Phenylmethyl chloride
• Rcra waste number P028
• Toluene, «alpha»-chloro-
• Tolyl chloride
• UN 1738
• benzene, chloromethyl-
• benzyl chloride
• «alpha»-Chlorotoluene
• «alpha»-Chlortoluol
• «omega»-Chlorotoluene

• 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_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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• 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	0.3025		Relay (1.0) Calculated Property
ΔfG°	108.54	kJ/mol	Joback Calculated Property
ΔfH°gas	19.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-33.00 ± 3.00	kJ/mol	NIST
ΔfusH°	12.12	kJ/mol	Joback Calculated Property
ΔvapH°	[49.90; 51.00]	kJ/mol
ΔvapH°	50.10 ± 0.30	kJ/mol	NIST
ΔvapH°	49.90	kJ/mol	NIST
ΔvapH°	50.10 ± 0.50	kJ/mol	NIST
ΔvapH°	51.00 ± 2.00	kJ/mol	NIST
IE	[9.10; 9.30]	eV
IE	9.10 ± 0.02	eV	NIST
IE	9.14 ± 0.01	eV	NIST
IE	9.14 ± 0.01	eV	NIST
IE	9.10 ± 0.05	eV	NIST
IE	9.30	eV	NIST
IE	9.29	eV	NIST
IE	9.30	eV	NIST
log10WS	[-2.39; -2.39]
log10WS	-2.39		Aq. Solubility Prediction
log10WS	-2.39		Estimated Solubility
logPoct/wat	2.425		Crippen Calculated Property
McVol	97.970	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	2		KDB
NFPA Safety	1		KDB
Pc	3925.85	kPa	Joback Calculated Property
Inp	[977.90; 1023.00]
Inp	1015.00		NIST
Inp	977.90		NIST
Inp	Outlier 1023.00		NIST
Inp	985.60		NIST
Inp	1002.00		NIST
Inp	1008.00		NIST
Inp	986.00		NIST
Inp	996.00		NIST
Inp	997.00		NIST
Inp	986.00		NIST
Inp	986.00		NIST
Inp	986.00		NIST
Inp	986.00		NIST
Inp	983.00		NIST
I	[1478.00; 1497.00]
I	1478.00		NIST
I	1497.00		NIST
I	1478.00		NIST
Tboil	[447.00; 452.50]	K
Tboil	452.15	K	KDB
Tboil	452.50	K	NIST
Tboil	452.00	K	NIST
Tboil	Outlier 447.00 ± 5.00	K	NIST
Tboil	452.50 ± 0.40	K	NIST
Tboil	452.50 ± 0.50	K	NIST
Tboil	452.50 ± 0.50	K	NIST
Tboil	452.15 ± 0.50	K	NIST
Tboil	452.15 ± 1.50	K	NIST
Tc	676.66	K	Relay (1.0) Calculated Property
Tfus	[225.30; 233.95]	K
Tfus	233.95	K	KDB
Tfus	229.48	K	Aq. Solubility Prediction
Tfus	233.95 ± 0.30	K	NIST
Tfus	233.45 ± 0.40	K	NIST
Tfus	225.30 ± 0.50	K	NIST
Tfus	233.45 ± 0.40	K	NIST
Vc	0.350	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.08; 218.66]	J/mol×K	[423.67; 643.33]
Cp,gas	163.08	J/mol×K	423.67	Joback Calculated Property
Cp,gas	173.99	J/mol×K	460.28	Joback Calculated Property
Cp,gas	184.20	J/mol×K	496.89	Joback Calculated Property
Cp,gas	193.74	J/mol×K	533.50	Joback Calculated Property
Cp,gas	202.64	J/mol×K	570.11	Joback Calculated Property
Cp,gas	210.94	J/mol×K	606.72	Joback Calculated Property
Cp,gas	218.66	J/mol×K	643.33	Joback Calculated Property
Cp,liquid	182.40	J/mol×K	298.50	NIST
η	[0.0002746; 0.0031741]	Pa×s	[224.99; 423.67]
η	0.0031741	Pa×s	224.99	Joback Calculated Property
η	0.0016248	Pa×s	258.10	Joback Calculated Property
η	0.0009686	Pa×s	291.22	Joback Calculated Property
η	0.0006417	Pa×s	324.33	Joback Calculated Property
η	0.0004588	Pa×s	357.44	Joback Calculated Property
η	0.0003473	Pa×s	390.56	Joback Calculated Property
η	0.0002746	Pa×s	423.67	Joback Calculated Property
ΔfusH	8.74	kJ/mol	230.00	NIST
ΔvapH	[48.60; 48.60]	kJ/mol	[355.00; 374.00]
ΔvapH	48.60	kJ/mol	355.00	NIST
ΔvapH	48.60	kJ/mol	374.00	NIST
ρl	1094.82	kg/m3	298.15	Excess Enthalpies of Chloroalkylbenzene + Alkylbenzene Mixtures

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[332.04; 482.07]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41881e+01
Coefficient B			-3.68477e+03
Coefficient C			-6.69590e+01
Temperature range, min.			332.04
Temperature range, max.			482.07
Pvap	1.33	kPa	332.04	Calculated Property
Pvap	3.03	kPa	348.71	Calculated Property
Pvap	6.30	kPa	365.38	Calculated Property
Pvap	12.11	kPa	382.05	Calculated Property
Pvap	21.79	kPa	398.72	Calculated Property
Pvap	37.07	kPa	415.39	Calculated Property
Pvap	60.08	kPa	432.06	Calculated Property
Pvap	93.35	kPa	448.73	Calculated Property
Pvap	139.79	kPa	465.40	Calculated Property
Pvap	202.66	kPa	482.07	Calculated Property
Pvap	[7.17e-04; 3776.09]	kPa	[234.15; 686.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			4.79326e+01
Coefficient B			-7.14622e+03
Coefficient C			-4.52442e+00
Coefficient D			5.72779e-07
Temperature range, min.			234.15
Temperature range, max.			686.00
Pvap	7.17e-04	kPa	234.15	Calculated Property
Pvap	0.07	kPa	284.36	Calculated Property
Pvap	1.40	kPa	334.56	Calculated Property
Pvap	12.33	kPa	384.77	Calculated Property
Pvap	61.85	kPa	434.97	Calculated Property
Pvap	212.08	kPa	485.18	Calculated Property
Pvap	556.70	kPa	535.38	Calculated Property
Pvap	1203.63	kPa	585.59	Calculated Property
Pvap	2252.29	kPa	635.79	Calculated Property
Pvap	3776.09	kPa	686.00	Calculated Property

Similar Compounds

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

Mixtures

• Tetradecanoic acid + Benzene, (chloromethyl)-
• n-Hexadecanoic acid + Benzene, (chloromethyl)-
• Dodecanoic acid + Benzene, (chloromethyl)-
• Octadecanoic acid + Benzene, (chloromethyl)-
• Oleic Acid + Benzene, (chloromethyl)-
• 9,12-Octadecadienoic acid (Z,Z)- + Benzene, (chloromethyl)-
• Benzene, (chloromethyl)- + Water
• Benzene, chloro- + Benzene, (chloromethyl)-
• Toluene + Benzene, (chloromethyl)-
• Benzene, ethyl- + Benzene, (chloromethyl)-
• Benzene, propyl- + Benzene, (chloromethyl)-
• Benzene, n-butyl- + Benzene, (chloromethyl)-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Activity coefficient at infinite dilution measurements for organic solutes (polar and non-polar) in fatty compounds: Saturated fatty acids
• Activity coefficient at infinite dilution measurements for organic solutes (polar and non-polar) in fatty compounds Part II: C18 fatty acids
• Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
• Excess Enthalpies of Chloroalkylbenzene + Alkylbenzene Mixtures
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.