Chemical Properties of Propane, 1,2,3-trichloro- (CAS 96-18-4)

InChI

InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

InChI Key

CFXQEHVMCRXUSD-UHFFFAOYSA-N

Formula

C3H5Cl3

SMILES

ClCC(Cl)CCl

Molecular Weight¹

147.43

CAS

96-18-4

Other Names

• 1,2,3-trichloropropane
• Glycerol trichlorohydrin
• Glyceryl trichlorohydrin
• NCI-C60220
• NSC 35403
• allyl trichloride
• trichlorohydrin

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.3100; 0.3283]
ω	0.3283		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.3100		KDB
ΔcH°liquid	[-1735.40; -1727.60]	kJ/mol
ΔcH°liquid	-1735.00 ± 0.80	kJ/mol	NIST
ΔcH°liquid	-1735.40 ± 1.30	kJ/mol	NIST
ΔcH°liquid	-1727.60 ± 1.80	kJ/mol	NIST
μ	1.60	debye	KDB
ΔfG°	-97.85	kJ/mol	KDB
ΔfH°gas	[-185.90; -183.00]	kJ/mol
ΔfH°gas	-185.90	kJ/mol	KDB
ΔfH°gas	-183.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-230.00 ± 0.80	kJ/mol	NIST
ΔfusH°	12.59	kJ/mol	Joback Calculated Property
ΔvapH°	47.80 ± 0.10	kJ/mol	NIST
IE	10.78	eV	Relay (1.0) Calculated Property
log10WS	-1.92		Aq. Solubility Prediction
logPoct/wat	2.071		Crippen Calculated Property
McVol	89.850	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	3		KDB
Pc	[3950.00; 3951.66]	kPa
Pc	3951.66	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3950.00	kPa	KDB
Inp	[878.40; 945.00]
Inp	878.40		NIST
Inp	883.00		NIST
Inp	924.00		NIST
Inp	938.00		NIST
Inp	890.00		NIST
Inp	899.00		NIST
Inp	945.00		NIST
Inp	899.00		NIST
Inp	910.00		NIST
Inp	910.00		NIST
Inp	938.00		NIST
Ip	[1420.00; 1455.00]
Ip	1420.00		NIST
Ip	1455.00		NIST
Tboil	[426.65; 431.15]	K
Tboil	429.00	K	KDB
Tboil	430.00	K	NIST
Tboil	429.15	K	NIST
Tboil	430.15 ± 2.50	K	NIST
Tboil	Outlier 426.65 ± 4.00	K	NIST
Tboil	429.15 ± 2.00	K	NIST
Tboil	428.15 ± 2.00	K	NIST
Tboil	429.15 ± 1.50	K	NIST
Tboil	428.15 ± 3.00	K	NIST
Tboil	430.00 ± 0.40	K	NIST
Tboil	431.15 ± 2.00	K	NIST
Tboil	431.15 ± 3.00	K	NIST
Tc	[648.15; 651.00]	K
Tc	648.15	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	651.00	K	KDB
Tfus	[258.45; 259.40]	K
Tfus	258.45	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	258.50	K	KDB
Tfus	258.58	K	Aq. Solubility Prediction
Tfus	258.45	K	NIST
Tfus	259.40 ± 0.60	K	NIST
Vc	[0.348; 0.348]	m3/kmol
Vc	0.348	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.348	m3/kmol	KDB
Zc	0.2539560		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[172.80; 188.00]	J/mol×K	[270.00; 330.00]
Cp,liquid	180.00	J/mol×K	270.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	180.00	J/mol×K	273.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	181.00	J/mol×K	280.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	182.00	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	172.80	J/mol×K	298.00	NIST
Cp,liquid	183.60	J/mol×K	298.00	NIST
Cp,liquid	183.00	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	184.00	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	185.00	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	186.00	J/mol×K	320.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	188.00	J/mol×K	330.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
ΔvapH	[38.41; 48.00]	kJ/mol	[293.00; 429.00]
ΔvapH	48.00 ± 1.00	kJ/mol	293.00	NIST
ΔvapH	46.80	kJ/mol	356.50	NIST
ΔvapH	43.00	kJ/mol	395.00	NIST
ΔvapH	43.00	kJ/mol	407.00	NIST
ΔvapH	38.41	kJ/mol	429.00	KDB
ρl	1389.00	kg/m3	293.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[109.02; 199.45]	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			3.71520e+01
Coefficient B			3.15100e-01
Coefficient C			-2.03800e-04
Coefficient D			5.10000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	109.02	J/mol×K	273.00	Calculated Property
Cp,gas	125.38	J/mol×K	353.78	Calculated Property
Cp,gas	139.78	J/mol×K	434.56	Calculated Property
Cp,gas	152.39	J/mol×K	515.33	Calculated Property
Cp,gas	163.37	J/mol×K	596.11	Calculated Property
Cp,gas	172.88	J/mol×K	676.89	Calculated Property
Cp,gas	181.08	J/mol×K	757.67	Calculated Property
Cp,gas	188.14	J/mol×K	838.44	Calculated Property
Cp,gas	194.21	J/mol×K	919.22	Calculated Property
Cp,gas	199.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016022; 0.0002378]	Pa×s	[258.68; 454.70]	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			-1.08616e+01
Coefficient B			1.14470e+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.			258.68
Temperature range, max.			454.70
η	0.0016022	Pa×s	258.68	Calculated Property
η	0.0011362	Pa×s	280.46	Calculated Property
η	0.0008467	Pa×s	302.24	Calculated Property
η	0.0006564	Pa×s	324.02	Calculated Property
η	0.0005254	Pa×s	345.80	Calculated Property
η	0.0004318	Pa×s	367.58	Calculated Property
η	0.0003628	Pa×s	389.36	Calculated Property
η	0.0003105	Pa×s	411.14	Calculated Property
η	0.0002699	Pa×s	432.92	Calculated Property
η	0.0002378	Pa×s	454.70	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 209.43]	kPa	[321.50; 456.34]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51253e+01
Coefficient B			-3.86982e+03
Coefficient C			-6.06900e+01
Temperature range, min.			321.50
Temperature range, max.			456.34
Pvap	1.33	kPa	321.50	Calculated Property
Pvap	2.99	kPa	336.48	Calculated Property
Pvap	6.15	kPa	351.46	Calculated Property
Pvap	11.81	kPa	366.45	Calculated Property
Pvap	21.33	kPa	381.43	Calculated Property
Pvap	36.54	kPa	396.41	Calculated Property
Pvap	59.79	kPa	411.39	Calculated Property
Pvap	93.97	kPa	426.38	Calculated Property
Pvap	142.51	kPa	441.36	Calculated Property
Pvap	209.43	kPa	456.34	Calculated Property
Pvap	[0.03; 3737.09]	kPa	[258.45; 652.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			6.16678e+01
Coefficient B			-7.35551e+03
Coefficient C			-6.65548e+00
Coefficient D			2.27606e-06
Coefficient E			0.00000e+00
Temperature range, min.			258.45
Temperature range, max.			652.00
Pvap	0.03	kPa	258.45	Calculated Property
Pvap	0.62	kPa	302.18	Calculated Property
Pvap	5.85	kPa	345.91	Calculated Property
Pvap	31.00	kPa	389.63	Calculated Property
Pvap	111.37	kPa	433.36	Calculated Property
Pvap	304.70	kPa	477.09	Calculated Property
Pvap	685.01	kPa	520.82	Calculated Property
Pvap	1332.50	kPa	564.54	Calculated Property
Pvap	2325.43	kPa	608.27	Calculated Property
Pvap	3737.09	kPa	652.00	Calculated Property
Pvap	[0.13; 99.39]	kPa	[282.00; 431.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53276e+01
Coefficient B			-4.18811e+03
Coefficient C			-4.06310e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			282.00
Temperature range, max.			431.00
Pvap	0.13	kPa	282.00	Calculated Property
Pvap	0.40	kPa	298.56	Calculated Property
Pvap	1.07	kPa	315.11	Calculated Property
Pvap	2.55	kPa	331.67	Calculated Property
Pvap	5.54	kPa	348.22	Calculated Property
Pvap	11.10	kPa	364.78	Calculated Property
Pvap	20.80	kPa	381.33	Calculated Property
Pvap	36.77	kPa	397.89	Calculated Property
Pvap	61.80	kPa	414.44	Calculated Property
Pvap	99.39	kPa	431.00	Calculated Property

Similar Compounds

Find more compounds similar to Propane, 1,2,3-trichloro-.

Mixtures

• Propane, 1,2,3-trichloro- + Water

Sources

• KDB Vapor Pressure Data
• 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).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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